From chemind-l@derwent.co.uk Thu Mar 7 07:10:00 EST 1996 Date: Thu, 7 Mar 96 12:05 GMT From: waw22@xtrn.org (Wendy Warr) To: Multiple recipients of list Subject: 96.05.02 DEVELOPMENT OF SMALL MOLECULE MIMETIC DRUGS DEVELOPMENT OF SMALL MOLECULE MIMETIC DRUGS A Cambridge Healthtech Institute Conference May 2-3, 1996 Washington Court Hotel, Washington DC. Speakers from DuPont Merck, ArQule, R W Johnson PRI, Vertex Pharmaceuticals, 3-Dimensional Pharmaceuticals, Monsanto, National Cancer Institute, Arris Pharmaceutical Corporation, Chiron, Merck, University of Kansas and others. Contact CHI, 1037 Chestnut Street, Newton Upper Falls, MA 02164, tel 617 630 1300 fax 617 630 1325, e-mail chi@healthtech.com [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Tue Apr 2 20:01:00 EST 1996 From: Date: Tue, 2 Apr 1996 16:48:31 -0500 (EST) To: chemistry@osc.edu Message-Id: <960402164831.2040a12c@B.PSC.EDU> Subject: 96.05.06 Supercomputing Techniques Workshop The Pittsburgh Supercomputing Center (PSC) is offering a new kind of supercomputing techniques workshop for biomedical researchers this May. We invite you to review the description below and consider returning an application for it. If you have any questions, please contact Nancy Blankenstein Biomedical Assistant biomed@psc.edu ******************************************************************************* SUPERCOMPUTING TECHNIQUES FOR BIOMEDICAL RESEARCHERS Pittsburgh Supercomputing Center May 5-9, 1996 This newly developed Supercomputing Techniques workshop is aimed at researchers who want to determine if they need supercomputing resources to solve their biomedical research problem(s). It differs from both the Biomedical Applications workshops, which focus on science, and other PSC Techniques workshops, which focus on programming details. The emphasis here will be on practical concepts and assumes no prior supercomputing experience. Applicants should have a working knowledge of either Fortran or C. Participants will learn what resources are potentially available to them through PSC's Biomedical Initiative, including hardware, software and PSC staff expertise. By participating in this course, you should be able to answer the following questions as they pertain to your research computing needs: How can my application benefit from supercomputing? What must I examine to determine this? Is my application massively parallel in nature? Is it more vector oriented? Should I consider a heterogeneous solution involving both vector and massively parallel machines? Are there ways to restructure my application to get more computing power out of the machines already at my disposal? How much effort would be involved to accomplish the necessary modifications, and what are the potential payoffs? Is it worth pursuing at this time? Where do I go from here? The workshop will include informal discussion times to encourage participants to collaborate with one another as well as PSC researchers and scientific support staff. A panel discussion will be held on the final day to further promote discussions between participants and members of the Biomedical Supercomputing Initiative. This workshop is NOT intended to provide detailed information on the use of any one computer system. Other techniques workshops are available that address the details of programming either the C90 or the T3D. Expenses/Registration Fees: Researchers affiliated with a U.S. academic institutions will have their hotel accommodations paid and receive complimentary breakfasts and lunches the days of the workshop. No registration fee will be charged but participants are responsible for all other expenditures connected with attending the workshop, i.e., travel, meals outside the workshop, ground transportation, parking, etc. A few openings may be available for government and industrial researchers: U.S. Government researchers will be charged a registration fee to cover their documentation and workshop meals. They will be responsible for all expenses incurred in travel, accommodations, other meals, etc. Industrial researchers will be charged a registration fee to cover their service units, documentation and the workshop meals. They are responsible for all expenses incurred in travel, accommodations, other meals, etc. This program is sponsored by a National Institutes of Health grant. Enrollment is limited to 20 participants. Deadline for applications: April 5, 1996 A tentative agenda and an on-line application are below. ******************************************************************************* SUPERCOMPUTING TECHNIQUES FOR BIOMEDICAL RESEARCHERS May 5-9, 1996 TENTATIVE AGENDA Sunday: May 5, 1996 Introduction to PSC and the Biomedical Supercomputing Initiative Introduction to PSC Environment (Interactive) Optional computer lab time (each evening of the workshop) Monday: May 6, 1996 Introduction to Supercomputing Parallel Computing Concepts and Hardware C90 and T3D Architecture Overview Parallel Computing Paradigms Tuesday: May 6, 1996 PVM Basics MPI Basics Heterogeneous Computing Westinghouse Tour Wednesday: May 7, 1996 Performance Monitoring Optimization Techniques Practical Considerations Thursday: May 8, 1996 Heterogeneous Scientific Applications Panel Discussion Collaborations/Optional Lab Time ******************************************************************************* PITTSBURGH SUPERCOMPUTING CENTER BIOMEDICAL INITIATIVE SUPERCOMPUTING TECHNIQUES FOR BIOMEDICAL RESEARCHERS May 5-9, 1996 APPLICATION Name: ________________________________________________________________ Affiliation: ________________________________________________________________ Address: ________________________________________________________________ (Business) ________________________________________________________________ ________________________________________________________________ (Home) ________________________________________________________________ Telephone: ____________________________ ______________________________ (Business) (Home) *Social Security Number: _______-_____-_______ Citizenship:___________________ Electronic Mail Address:_______________________________________________________ Status: ___Graduate ___Post-doctoral Fellow ___Faculty ___Other (specify) Please indicate specifically any special housing, transportation or dietary arrangements you will need: ___________________________________________________ How did you learn about this workshop:_________________________________________ REQUIREMENTS: Applicants must submit a completed application form and a cover letter. The letter should describe, in one or two paragraphs, your current research, and how participating in the workshop will enhance this research. Please include a brief statement describing your level of experience with computers and with FORTRAN or C programming language. Faculty members, staff and post-docs should provide a curriculum vitae. Graduate students must have a letter of recommendation from a faculty member. Please return all application materials by April 5, 1996 to: Biomedical Workshop Applications Committee Pittsburgh Supercomputing Center 4400 Fifth Avenue, Room 230C Pittsburgh, PA 15213 For additional information: http://www.psc.edu/biomed/workshops.html Direct inquiries to Nancy Blankenstein, biomed@psc.edu or (412) 268-4960. *Disclosure of Social Security Number is voluntary. PSC does not discriminate on the basis of race, color, religion, sex, age, creed, national or ethnic origin, or handicap. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Tue Apr 2 17:29:00 EST 1996 From: Date: Tue, 2 Apr 1996 16:48:31 -0500 (EST) To: chemistry@osc.edu Subject: 96.05.05 Supercomputing Techniques For Biomed. Researchers The Pittsburgh Supercomputing Center (PSC) is offering a new kind of supercomputing techniques workshop for biomedical researchers this May. We invite you to review the description below and consider returning an application for it. If you have any questions, please contact Nancy Blankenstein Biomedical Assistant biomed@psc.edu ******************************************************************************* SUPERCOMPUTING TECHNIQUES FOR BIOMEDICAL RESEARCHERS Pittsburgh Supercomputing Center May 5-9, 1996 This newly developed Supercomputing Techniques workshop is aimed at researchers who want to determine if they need supercomputing resources to solve their biomedical research problem(s). It differs from both the Biomedical Applications workshops, which focus on science, and other PSC Techniques workshops, which focus on programming details. The emphasis here will be on practical concepts and assumes no prior supercomputing experience. Applicants should have a working knowledge of either Fortran or C. Participants will learn what resources are potentially available to them through PSC's Biomedical Initiative, including hardware, software and PSC staff expertise. By participating in this course, you should be able to answer the following questions as they pertain to your research computing needs: How can my application benefit from supercomputing? What must I examine to determine this? Is my application massively parallel in nature? Is it more vector oriented? Should I consider a heterogeneous solution involving both vector and massively parallel machines? Are there ways to restructure my application to get more computing power out of the machines already at my disposal? How much effort would be involved to accomplish the necessary modifications, and what are the potential payoffs? Is it worth pursuing at this time? Where do I go from here? The workshop will include informal discussion times to encourage participants to collaborate with one another as well as PSC researchers and scientific support staff. A panel discussion will be held on the final day to further promote discussions between participants and members of the Biomedical Supercomputing Initiative. This workshop is NOT intended to provide detailed information on the use of any one computer system. Other techniques workshops are available that address the details of programming either the C90 or the T3D. Expenses/Registration Fees: Researchers affiliated with a U.S. academic institutions will have their hotel accommodations paid and receive complimentary breakfasts and lunches the days of the workshop. No registration fee will be charged but participants are responsible for all other expenditures connected with attending the workshop, i.e., travel, meals outside the workshop, ground transportation, parking, etc. A few openings may be available for government and industrial researchers: U.S. Government researchers will be charged a registration fee to cover their documentation and workshop meals. They will be responsible for all expenses incurred in travel, accommodations, other meals, etc. Industrial researchers will be charged a registration fee to cover their service units, documentation and the workshop meals. They are responsible for all expenses incurred in travel, accommodations, other meals, etc. This program is sponsored by a National Institutes of Health grant. Enrollment is limited to 20 participants. Deadline for applications: April 5, 1996 A tentative agenda and an on-line application are below. ******************************************************************************* SUPERCOMPUTING TECHNIQUES FOR BIOMEDICAL RESEARCHERS May 5-9, 1996 TENTATIVE AGENDA Sunday: May 5, 1996 Introduction to PSC and the Biomedical Supercomputing Initiative Introduction to PSC Environment (Interactive) Optional computer lab time (each evening of the workshop) Monday: May 6, 1996 Introduction to Supercomputing Parallel Computing Concepts and Hardware C90 and T3D Architecture Overview Parallel Computing Paradigms Tuesday: May 6, 1996 PVM Basics MPI Basics Heterogeneous Computing Westinghouse Tour Wednesday: May 7, 1996 Performance Monitoring Optimization Techniques Practical Considerations Thursday: May 8, 1996 Heterogeneous Scientific Applications Panel Discussion Collaborations/Optional Lab Time ******************************************************************************* PITTSBURGH SUPERCOMPUTING CENTER BIOMEDICAL INITIATIVE SUPERCOMPUTING TECHNIQUES FOR BIOMEDICAL RESEARCHERS May 5-9, 1996 APPLICATION Name: ________________________________________________________________ Affiliation: ________________________________________________________________ Address: ________________________________________________________________ (Business) ________________________________________________________________ ________________________________________________________________ (Home) ________________________________________________________________ Telephone: ____________________________ ______________________________ (Business) (Home) *Social Security Number: _______-_____-_______ Citizenship:___________________ Electronic Mail Address:_______________________________________________________ Status: ___Graduate ___Post-doctoral Fellow ___Faculty ___Other (specify) Please indicate specifically any special housing, transportation or dietary arrangements you will need: ___________________________________________________ How did you learn about this workshop:_________________________________________ REQUIREMENTS: Applicants must submit a completed application form and a cover letter. The letter should describe, in one or two paragraphs, your current research, and how participating in the workshop will enhance this research. Please include a brief statement describing your level of experience with computers and with FORTRAN or C programming language. Faculty members, staff and post-docs should provide a curriculum vitae. Graduate students must have a letter of recommendation from a faculty member. Please return all application materials by April 5, 1996 to: Biomedical Workshop Applications Committee Pittsburgh Supercomputing Center 4400 Fifth Avenue, Room 230C Pittsburgh, PA 15213 For additional information: http://www.psc.edu/biomed/workshops.html Direct inquiries to Nancy Blankenstein, biomed@psc.edu or (412) 268-4960. *Disclosure of Social Security Number is voluntary. PSC does not discriminate on the basis of race, color, religion, sex, age, creed, national or ethnic origin, or handicap. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From amber-request@cgl.ucsf.EDU Wed Jan 3 14:45:00 EST 1996 From: "Marcela Madrid" Date: Wed, 3 Jan 1996 14:22:52 -0500 To: amber@cgl.ucsf.EDU Subject: 96.05.06 Supercomputing Techniques for Biomedical Researchers Biomedical Workshops typically consist of theoretical lectures taught by leaders in the respective scientific discipline, and extensive hands-on computer sessions. During the computer sessions, participants are able to work on the examples provided or on their own experimental data. Attendance is limited to 20 participants to allow one-on-one instruction and encourage scientific interactions and discussions. Application deadlines are six weeks prior to the workshop. Researchers nationwide are invited to apply. The following four workshops will be offered during 1996. For additional information on Biomedical Workshops, please refer to the online material at URL http://www.psc.edu/biomed/workshops.html Supercomputing Techniques for Biomedical Researchers; May 6-10, 1996. The purpose of this workshop is to introduce attendees to the concepts of supercomputing. The main goal is to provide researchers a firm basis from which to analyze their applications for implementation in a supercomputing environment. After a brief introduction to PSC's supercomputing environment, including the architectures of the CRAY C90 and T3E, various vector and massively parallel programming models, their differences and similarities, their strengths and weaknesses will be discussed. Message passing, performance monitoring, optimization techniques, and heterogeneous supercomputing will be introduced with emphasis on practical considerations. Specific real-world biomedical supercomputing applications will be presented to illustrate these concepts. Finally, a panel discussion will attempt to address researchers' individual application questions. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From info@anny.psgvb.com Wed Apr 17 13:09:00 EDT 1996 Date: Wed, 17 Apr 96 09:55:32 -0700 From: info@anny.psgvb.com (Info at Schrodinger Inc.) To: chemistry@infomeister.osc.edu Subject: 96.05.07-9 Schrodinger, Inc. Seminar series, Europe Schrodinger, Inc. announces a seminar series: Recent Advances in Many Body Quantum Mechanics Performance of the PS-GVB ab initio Electronic Structure Program Speakers: Professor William A. Goddard III, Caltech Professor Richard A. Friesner, Columbia Dr. Murco Ringnalda, President, Schrodinger, Inc. Dates and Locations: Tuesday, May 7 : Paris, France Wednesday, May 8 : Frankfurt, Germany Thursday, May 9 : London, England For more information, contact: Paris: Guy Desmarquets, guy@psgvb.com, 33-88-95-6852 Frankfurt: Heinz Hofmann, heinz@psgvb.com, 49-9241-91216 London: Ed Baily, ed@psgvb.com, 44-1823-681006 -- Schrodinger, Inc. / phone 503-299-1150 / fax 503-299-4532 121 SW Morrison, Suite 1212, Portland, OR 97204 / info@psgvb.com [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ejs@iris203.msi.com Fri Apr 12 20:24:00 EDT 1996 Date: Thu, 11 Apr 96 From: tvd@msi.com (Ton van Daelen, Product Manager, SDK) Subject: 96.05.13 C2*SDK Hands-on Workshop (San Diego) Reply-To: seminars@msi.com To: jkl@osc.edu Molecular Simulations Inc. and Silicon Graphics Present The Software Developer's Kit A Toolkit for Integrating Chemistry Applications in a Standard Environment A Hands-On Scientific Workshop Maximize the Value of In-House Chemistry Code If you use or write computational chemistry applications, then you will appreciate the advantages that a standard user interface can provide. Cerius2 and the Software Developer's Kit (C2*SDK) from Molecular Simulations Inc. can help you increase your development efficiency by allowing you to integrate your chemistry application in a user friendly graphical interface. Receive Hands-On C2*SDK Training * Explore how your research group can benefit from easier access to external code developed from academic collaborations using C2*SDK. * See how the visibility of your integrated applications is increased because they "plug-and-play" into any Cerius2 installation. * Learn how to interface your code into a common environment for visualization and data exchange with scientific applications from MSI and third-parties. * Experience how the Software Developer's Kit in Cerius2 is used to develop scientific applications and solve research problems in areas such as polymer science, rational drug design, catalysis, chemical reactions, combinatorial chemistry, and crystal growth. * See Cerius2*SDK demonstrated on the latest Silicon Graphics workstations. Silicon Graphics is the leading manufacturer of high-performance visual and enterprise computing systems. ------------------------------ Seminar Dates ------------------------------ Monday, May 13 San Diego, CA Wednesday, May 15 Chicago, IL Friday, May 17 Parsippany, NJ Monday, May 20 London, England Wednesday, May 22 Paris, France Thursday, May 23 Frankfurt, Germany ------------------------------ Seminar Day ------------------------------ 9:30 a.m. Registration and Coffee 10 a.m. to 3:30 p.m. Seminar and hands-on sessions ------------------------------ How to Register ------------------------------ Fax or e-mail this registration form today. We will fax you a confirmation notice and directions for your workshop. Registration is required, as space is limited. Lunch will be provided. In Europe Fax: Severine Capely Fax: +33 1 69419909 (Paris, France) In the United States Fax: Mike Weitz Fax: (619) 597-9777 (San Diego, CA) __ I am unable to attend, but I would like to receive more information. __ Please register me for this free workshop: Workshop Location (city/date): Name: Title: Company: Address: City: State: Zip: Country: E-mail: Phone: Fax: For more information, visit our web site at http://www.msi.com, e-mail seminars@msi.com, or call Severine Capely at +33 1 694 19908 (Paris), or Mike Weitz at (619) 597-9709 (San Diego, CA). [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Fri Apr 5 05:54:00 EST 1996 Date: Fri, 5 Apr 1996 12:48:17 +0100 To: chemistry@infomeister.osc.edu From: Daniel.Vercauteren@fundp.ac.be (Daniel Vercauteren) Subject: 96.05.13 Fuzzy Sets and Fuzzy Logic in Biosciences The Soci=E9t=E9 Royale de Chimie and Laboratoire de Physico-Chimie Informatique =46acult=E9s Universitaires Notre-Dame de la Paix, Namur propose in the framework of the "Advanced Lectures in Computational Chemistry and Physics" of the Namur SCF Center a series of specialized lectures on AN INTRODUCTION TO FUZZY SETS AND FUZZY LOGIC WITH APPLICATIONS IN THE CHEMICAL BIOSCIENCES By Dr. Gerald Maggiora Pharmacia & Upjohn, Inc. - Computer-Aided Drug Discovery Kalamazoo, Michigan (USA) Auditorium CH1, rue J.Graf=E9, 2 B-5000 Namur Monday, May 13th, 1996, 15h30-18h00 (including coffee break) Introduction - Brief Overview of classical ("crisp") sets - Fuzzy sets - Geometry of fuzzy sets - Continuous Fuzzy sets - Subsethood and similarity of fuzzy sets - Relating crisp and fuzzy sets: alpha-cuts, alpha-level sets and the Decomposition Theorem - Extension Principle: mapping fuzzy sets to fuzzy sets- Linguistic variables - Fuzzy sets as possibility density functions - Fuzzy numbers: interval and fuzzy arithmetic Tuesday, May 14th, 1996, 15h30-18h00 (including coffee break) =46uzzy clustering - Predicting protein structural classes with fuzzy clustering - Classical ("crisp") relations - Fuzzy relations - Composition of fuzzy relations - Binary fuzzy relations on a single set: similarity and fuzzy equivalence relations Wednesday, May 15th, 1996, 15h30-18h00 (including coffee break) Molecular electron densities as fuzzy sets - Representing chemical functional groups as fuzzy sets - Fuzzy associative memories (FAMs) and fuzzy, rule-based function estimation - Example of FAM-based function estimation - Relating FAM-based function estimation and the Extension Principle - Proposal: Application of a FAM-based energy evaluator to the protein folding problem - Summary and conclusions Informations: Prof. D.P.Vercauteren, Dr. L. Leherte Laboratoire de Physico-Chimie Informatique =46acult=E9s Universitaires Notre-Dame de la Paix Rue de Bruxelles, 61 B-5000 NAMUR T=E9l.: +32-81-724534 -- FAX: +32-81-724530 e-mail: vercau,leherte@scf.fundp.ac.be [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ejs@iris203.msi.com Fri Apr 12 20:24:00 EDT 1996 Date: Thu, 11 Apr 96 From: tvd@msi.com (Ton van Daelen, Product Manager, SDK) Subject: 96.05.15 C2*SDK Hands-on Workshop (Chicago) Reply-To: seminars@msi.com To: jkl@osc.edu see: 96.05.13 C2*SDK Hands-on Workshop (San Diego) [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-chemistry@osc.edu Fri Apr 12 16:39:00 EDT 1996 Date: 12 Apr 1996 16:36:50 -0400 From: "posting" Subject: 96.05.15 Gas Chromatography (GC) To: chemistry@osc.edu POSTING: High Performance Liquid Chromatography (HPLC) and Gas Chromatography (GC) Intensive Short Courses Visit the HPLC and GC Web site: http://www.cde.psu.edu/C&I/HPLC.GC.html The Penn State Scanticon Conference Center Hotel State College, Pennsylvania Basic HPLC: May 15-17, 1996 Advanced HPLC: May 18-19, 1996 Basic GC: June 3-5, 1996 Advanced GC: June 6-7, 1996 a continuing and distance education service of The Eberly College of Science at The Pennsylvania State University Presented in a small-group setting with a limited enrollment, these four intensive short courses combine hands-on lab experience, using commercial instruments from leading manufacturers, with lectures presented in an informal atmosphere conducive for asking questions and exchanging ideas. The short courses are designed to meet the needs of: -Industrial chemists, technicians, and managers who want to know more about analytical separation techniques; -Academic faculty and staff members who use chromatography as a research tool; -Graduate and undergraduate students who want practical experience; and -New users who have been limited to following others' methods and experienced users who want to be updated. For More Information To receive a brochure with registration materials, nationwide, call 1-800-PSU-TODAY (1-800-778-8632), or send us an e-mail with your name, address, phone number, fax number, and Internet address to ConferenceInfo1@cde.psu.edu--Please be sure to reference High Performance Liquid Chromatography (HPLC) and Gas Chromatography (GC) Intensive Short Courses in all correspondence. About program content Richard A. Henry Eberly College of Science The Pennsylvania State University 211 Whitmore Lab University Park PA 16802-6101 Phone: (814) 863-0796 E-mail: rxh10@psuvm.psu.edu About registration Roberta Moore, Conference Planner The Pennsylvania State University 219 Penn State Scanticon University Park PA 16802-7002 Phone: (814) 863-5100 Fax: (814) 863-5190 E-mail: ConferenceInfo1@cde.psu.edu For information about all of Penn State's upcoming programs, Visit our Website: http://www.cde.psu.edu [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ejs@iris203.msi.com Fri Apr 12 20:24:00 EDT 1996 Date: Thu, 11 Apr 96 From: tvd@msi.com (Ton van Daelen, Product Manager, SDK) Subject: 96.05.17 C2*SDK Hands-on Workshop (Parsippany, NJ) Reply-To: seminars@msi.com To: jkl@osc.edu see: 96.05.13 C2*SDK Hands-on Workshop (San Diego) [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ejs@iris203.msi.com Fri Apr 12 20:24:00 EDT 1996 Date: Thu, 11 Apr 96 From: tvd@msi.com (Ton van Daelen, Product Manager, SDK) Subject: 96.05.20 C2*SDK Hands-on Workshop (London) Reply-To: seminars@msi.com To: jkl@osc.edu see: 96.05.13 C2*SDK Hands-on Workshop (San Diego) [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From iiv@mmlds1.pha.unc.edu Thu Mar 28 23:27:00 EST 1996 Date: Thu, 28 Mar 1996 23:38:03 -0500 (EST) From: Iosif Vaisman To: CCL Subject: 96.05.21 ACS Course in Molecular Modeling: Methods and Techniques The American Chemical Society Short Course Molecular Modeling: Methods and Techniques Two Sessions: May 21-24, 1996 and August 20-23, 1996 Laboratory for Molecular Graphics and Theoretical Modeling College of Pharmacy, University of Texas at Austin Eleven previous four-day "hands-on" short courses have been offered with over 275 registrants from diverse backgrounds in the chemical, biological, and biomedical fields of research and teaching. Each student will have their own Silicon Graphics workstation and access to desktop computers for the duration of the short course. There will be daily "hands-on" laboratory sessions so YOU can work with state-of-the-art hardware and software. Topics: Molecular Mechanics Calculations, Molecular Mechanics Parameterization, Quantum Mechanics Calculations, Conformational Searching, Drug Design, Pharmacophore Development, 3D Databases, 3D Searching Strategies, and Combinatorial Chemistry Concepts Who Should Attend? Anyone wanting to know more about molecular structure calculations, pharmacophore design, 3D database searching, and structure-function relationships. The course has been designed primarily for experimental scientists in industry or academics with a background in the chemical, biological, and/or biomedical sciences. Software: MM2/MM3, SYBYL, INSIGHT/DISCOVER, QUANTA/CHARMm, SPARTAN, ISIS, CONCORD, CAChe, and more Lecturers J. Phillip Bowen (University of Georgia) Norman L. Allinger (University of Georgia) Dennis Liotta (Emory University) Alex Tropsha (University of North Carolina) Warren Hehre (Wavefunction, Inc.) Bob Pearlman (University of Texas at Austin) Osman Guner (Molecular Design) Call the ACS Education Services/Short Course Office at (800) 227-5558 or (202) 872-4508 or FAX (202) 872-6336 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ejs@iris203.msi.com Fri Apr 12 20:24:00 EDT 1996 Date: Thu, 11 Apr 96 From: tvd@msi.com (Ton van Daelen, Product Manager, SDK) Subject: 96.05.22 C2*SDK Hands-on Workshop (Paris) Reply-To: seminars@msi.com To: jkl@osc.edu see: 96.05.13 C2*SDK Hands-on Workshop (San Diego) [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ejs@iris203.msi.com Fri Apr 12 20:24:00 EDT 1996 Date: Thu, 11 Apr 96 From: tvd@msi.com (Ton van Daelen, Product Manager, SDK) Subject: 96.05.23 C2*SDK Hands-on Workshop (Frankfurt) Reply-To: seminars@msi.com To: jkl@osc.edu see: 96.05.13 C2*SDK Hands-on Workshop (San Diego) [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Wed May 1 19:05:00 EDT 1996 Date: Wed, 1 May 96 15:01:58 PDT From: rickr@scripps.edu (Rick Ross) To: chemistry@osc.edu, neomig@polymer.uakron.edu Subject: 96.05.24 Pittsburgh Molecular Modeling Group Meeting Pittsburgh Molecular Modeling Group Spring 1996 Meeting May 24, 1996 Room 135, Department of Chemistry Chevron Science Center University of Pittsburgh Pittsburgh, PA All Interested Folks Welcome for All or Part Agenda: 9:15-9:45 Informal Discussion 9:45-9:50 Welcome - Dr. Richard B. Ross - PPG Industries, Inc. 9:50-10:25 Prof. Kenneth Jordan (U. of Pitt.) Ab Initio and Force Field Simulations of Water Clusters (with M. Pedulla) 10:25-11:00 Prof. Janet Del Bene (Youngstown St. U.) Tracking Down the Elusive Proton in Hydrogen Bonded Complexes 11:00-11:35 Prof. David Ewing (John Carrol U.) Quantum Chemical Modeling of the Interaction of Perfluorethers with Aluminum Surfaces (with S. Slaby) 11:35-12:45 Lunch Break 12:45-1:20 Prof. Craig Wilcox (U. of Pitt.) Experiments on Polar Group Effects in Binding and Reactivity 1:20-1:55 Mr. Brian Lynton (U. of Pitt.) Synthetic Approaches to the Design of Artificial Receptors 1:55-2:40 Dr. Michael Doyle (Molecular Simulations, Inc.) Molecular Modeling - An Historical Perspective and Future Directions 2:40-3:00 Break 3:00-3:50 Dr. George Famini (U.S. Army Edgewood Research, Development and Engineering Center) Using Molecular Orbital Based Parameters to Predict Properties 3:50-4:30 Dr. Michael Doyle (Molecular Simulations, Inc.) Structure Activity and Atomistic Modeling of Corrosion Inhibitors 4:30-6:00 Informal Discussion/Molecular Modeling Demonstrations Hosted by Professor Kenneth Jordan (U. of Pittsburgh) and Dr. Richard B. Ross (PPG Industries, Inc.) To reserve a seat in advance or for more information send email to Dr. Richard B. Ross at rickr@ppg.scripps.edu or call 412-492-5359. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Tue Dec 5 04:46:00 EST 1995 Message-Id: <9512050929.AA02923@omega.univ-lille1.fr> Date: Tue, 05 Dec 1995 10:32:17 +0100 To: chemistry@infomeister.osc.edu From: vergoten@POP.univ-lille1.fr (Gerard Vergoten) Subject: 96.05.27 NATO-ASI on Biomolecular structure and dynamics "NATO Advanced Study Institute" "BIOMOLECULAR STRUCTURE AND DYNAMICS: RECENT EXPERIMENTAL AND THEORICAL ADVANCES" ASI LOUTRAKI, Greece May 27-June 6,1996 Contact: Professor G. VERGOTEN Address: Universit=E9 des Sciences et Technologies de Lille CRESIMM ( U 279 INSERM ) UFR de Chimie B=E2t C8 - 1er =E9tage 59655 VILLENEUVE D'ASCQ FRANCE FAX : (33) 20 33 72 79 E mail : vergoten@pop.univ-lille1.fr Designated Publisher: KLUWER [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From cpsosa@cray.com Fri Mar 29 15:37:00 EST 1996 From: "Carlos P. Sosa" Date: Fri, 29 Mar 1996 14:37:32 -0600 Subject: 96.05.30 Intro to Gaussian (Spain) To: jkl@osc.edu With the sponsoring of Cray Research, Inc. Spain, Centre de Computacio i Comunicacions de Catalunya (C4) and Universitat de Barcelona announce INTRODUCTION TO GAUSSIAN: THEORY AND PRACTICE Date: May 30 - 31 Location: Centre de Supercomputacio de Catalunya ( CESCA ) Cray Research Spain in conjunction with C4 and Universitat de Barcelona are pleased to sponsor "Introduction to Gaussian: Theory and Practice." This workshop will be held in Barcelona. This beautiful and friendly city lies on the Mediterranean Sea in the north-eastern portion of Spain in a region called Catalonia. The location of the workshop will be at the supercomputing center ( CESCA ) from May 30 to May 31, 1996. The workshop will cover the full range of methods available in the Gaussian package with emphasis on new methods and features which make Gaussian applicable to an ever widening spectrum of questions. The workshop is structured to provide an introduction to electronic structure theory as well as a hands-on review for researchers, students, and scientists in industry. The workshop will have emphasis on performace and utilization of Cray Research, Inc. supercomputers. In addition, practical strategies for doing CASSCF calculations will be presented. Prof. Robb will discuss new CASSCF features along with some practical examples for planning and executing a CASSCF study. The language of the workshop is English. Instructors: Prof. Michael Robb King's College London Dr. Carlos Sosa Cray Research, Inc. Prof. Juan J. Novoa Universitat de Barcelona Dr. Alicia Martinez CESCA Dr. Jose L. Andres Universitat de Girona Tentative Agenda Topics: Introduction to Electronic Structure Theory Building Gaussian Input Decks Simple Model Chemistries SCF Methods (RHF/UHF/ROHF, GVB, MCSCF) Geometry Optimization Techniques Electron Correlation Methods Density Functional Theory Methods Thermochemistry via Model Chemistries Interpretation of Results and Molecular Properties Solvent Effects on Molecular Electronic Structure Gaussian Utilities Gaussian Performance on Cray Research Supercomputers & Estimating Resource Requirements The workshop will run from 9:00 AM to 1:00 PM and from 3:00 PM to 7:00 PM. Tentatively, lectures will run from 9:00 AM to 11:00 AM and 3:00 PM to 5:00 PM and Labs from 11:10 PM to 1:00 PM and from 5:10 to 7:00 PM. There will be 10 minutes recess between lectures. Additional hands-on sessions will be available. Workshop participants will be provided with access to the Cray to complete exercises, experiment and/or conduct short research topics. Each workshop participant will also be provided a copy of the Gaussian 94 User's Reference and a copy of Exploring Chemistry with Electronic Structure Methods. APPLICATION PROCEDURE All applicants must submit the attached application form and a cover letter which briefly (one or two paragraphs) describes your current research and how participating in this workshop will enhance your research. The cover letter should also include one or two sentences indicating your level of experience with computers. Seats are limited (max. 20) and the potential applicants are encouraged to send the application material ASAP. Costs: Workshop registration: Academic - 17000 ptas ( $125.00 U.S. Dollars) Commercial/Private - 25000 ptas ( $200.00 U. S. Dollars ) Students may apply for the 3 scholarships that will be awarded Hotel accomodations: A list of hotel accomodations in the vicinity of the CESCA facility will be made available to all registrants. Room reservations will be the responsibility of each participant. Meals: Meals will be the responsibility of each participant. PLEASE RETURN YOUR APPLICATION MATERIALS TO: cursg94@cesca.es (From where additional information can also be obtained) DEADLINES: Receipt of Registration Materials: May 1, 1996 -------------------------------------------------------------------------- APPLICATION FORM: Name: Affiliation: Address: Telephone: Facsimile: E-Mail Address: Nationality: Passport Number (for noncitizens): Please indicate your Research Standing (check one): Faculty _______ Postdoctorate _______ Graduate Student ______ Undergraduate Student _______ University Research Staff _______ University Non-Research Staff ______ Government _______ Industrial ______ Other ______ Remember to include the cover letter with the additional information. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-mol-diversity@LISTSERV.ARIZONA.EDU Thu Mar 7 07:08:00 EST 1996 Date: Thu, 7 Mar 1996 06:51:37 EST From: Wendy Warr Subject: 96.05.30 IBC Conference To: AUTOMATION IN THE DISCOVERY OF PHARMACEUTICALS An IBC Conference May 30-31, Wien Renaissance Hotel, Vienna, Austria May 29 Practical workshop repeated on May 31. Key conference contributions from Boehringer Ingelheim, Process Intelligence Ltd. Glaxo Wellcome, Milestone MLS CombiChem, Tripos/Panlabs, Max-Planck Institut, Robocon, Blutzentrale Linz, Wallac Oy, Evotec Biosystems, Aurora Biosciences. Contact Jessicaa Roberson, IBC Technical Services Ltd., Gilmoora House, 57-61 Mortimer Street, London W1N 8JX, UK. Tel. +44 (0) 171 637 4383, fax +44 (0) 171 631 3214, e- mail jessica_robertson@ibcuklon.ccmail.compuserve.com [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From mwtcc@chem.iupui.edu Fri Feb 2 10:56:34 1996 From: Date: Fri, 2 Feb 1996 15:53:57 GMT Message-Id: <199602021553.PAA25898@nitro.chem.iupui.edu> Subject: 96.05.30 29th Midwest Theoretical Chemistry Conference Announcement To: chemistry@ccl.osc.edu First Announcement 29th Midwest Theoretical Chemistry Conference Indiana University-Purdue University Indianapolis Indianapolis, IN May 30-June 1, 1996 This year the 29th Midwest Theoretical Chemistry Conference will be hosted by the Department of Chemistry at IUPUI (Indiana University Purdue University Indianapolis). The conference covers all areas of theoretical chemistry, and contributions are invited from all researchers, including undergraduate students, graduate students, faculty, postdocs, corporate scientists, and government researchers. The meeting traditionally offers a lively collection of posters presentations and short talks and usually has a good cross section of theoretical topics represented. A feature of this year's meeting is extended poster sessions designed to give ample time to hear these presentations and to discuss work colleagues one-on-one. Information and registration materials are in the mail. Additionally, a WWW site at URL http://www.chem.iupui.edu/mwtcc/ has been set up to provide information, registration materials, maps and other conference-related information. If you have not received information by mail within the next month and cannot access the information on the WWW or if you have other, questions concerning this conference please send email to mwtcc@chem.iupui.edu. Please make your plans now to attend this conference and we look forward to seeing you this May. Clifford E. Dykstra, Chair Don Boyd Raima Larter Kenny Lipkowitz David J. Malik Daniel Robertson -------------------------------------------------------------- This year's conference will be held on the IUPUI campus, a few blocks from downtown Indianapolis. A wine and cheese reception will accompany an extended poster session when the conference begins on Thursday, May 30 at 7:30pm. Contributed talks are scheduled for Friday and Saturday. There will be a banquet on Friday evening. Registration is $20.00 if received by May 6 or $35.00 on-site. Abstracts from students, postdocs, faculty, and corporate/government scientists should be received by May 6, 1996. Please mark you calendars and plan to attend. Further Information, Registration Forms, and Maps are Available Online. Department of Chemistry 402 N. Blackford St., Indianapolis, IN 46202 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Fri Feb 2 04:40:00 EST 1996 Received: by SECS.UCSC.EDU (MX V3.1C) id 26264; Fri, 02 Feb 1996 00:15:15 PST Date: Fri, 02 Feb 1996 00:15:10 PST From: "W. Todd Wipke" To: chemistry@osc.edu Subject: 96.06.?? Summer Undergraduate Research Fellowships (SURF) Said fellowships for 10 week summer research at UC Santa Cruz are available in Chemistry and Biochemistry. Restricted to US citizens or legal residents, must be an undergraduate (Jr or Sr) that has not graduated by June. A theme of all research programs is "molecule design", and a special seminar series for SURF students will focus on this topic during the summer. Deadline is 15 February. For details, send email to "fileserv@secs.ucsc.edu" and in the BODY of the email, put two words: SEND SURF The material will be automatically emailed to you. This program is sponsored by NSF Undergraduate Research Experience grant support. Computational Chemistry is included in this program, please inform potential candidates. -Todd Wipke Molecular Engineering Laboratory Department of Chemistry and Biochemistry University of California Santa Cruz, CA 95064 wipke@secs.ucsc.edu fax 408-459-2935 voice 408-459-2397 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From eising@igc.phys.chem.ethz.ch Wed Jan 10 07:48:00 EST 1996 Date: Wed, 10 Jan 1996 07:11:50 -0500 Message-Id: To: jeanne@tc.cornell.edu From: jeanne@tc.cornell.edu (Jeanne C. Butler) Subject: 96.06.02 SuperComputers for Undergraduates REGISTRATION DEADLINE: FEBRUARY 28, 1996 --------------------------------------------------------- SUPERCOMPUTING PROGRAM FOR UNDERGRADUATE RESEARCH 1996 (SPUR ) June 2 - August 3, 1996 ****************************** ABOUT SPUR ****************************** This program offers undergraduate students the opportunity to pursue a computational science research project while developing skills in the use of high performance computing technologies. Students apply to work on a specific research project under the guidance of a faculty or staff member at Cornell University. The proposed projects explore current research problems in areas such as acoustics, chemistry, social dynamics, earthquake modeling, pollution remediation, and fractals. Several of the projects include a strong visualization component. Successful applicants will attend a nine-week training and research program at Cornell University and will pursue the research projects using the high performance computing resources of the Cornell Theory Center. Students will receive a $2,000 stipend, travel allowance, room (shared dorm room), and partial board (dinner allowance at campus dining facilities). [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-mol-diversity@LISTSERV.ARIZONA.EDU Wed Mar 13 11:05:00 EST 1996 Date: Wed, 13 Mar 1996 07:43:16 -0800 From: GUENTER GRETHE Subject: 96.06.02 IV Int. Conf. on Chemical Structures To: FOURTH INTERNATIONAL CONFERENCE ON CHEMICAL STRUCTURES June 2 - June 6, 1996 Leeuwenhorst Congress Center Noordwijkerhout, The Netherlands FINAL CALL PROGRAM AND REGISTRATION FORM Sponsors: Chemical Structure Association (CSA) Chemistry-Information-Computer Division of the Society of German Chemists (GDCh) Division of Chemical Information of the American Chemical Society (ACS) New Swiss Chemical Society (NSCS) Royal Netherlands Chemical Society (KNCV) Royal Society of Chemistry, Chemical Information Group (RSC) Organizing Committee: Dr. Guenter Grethe (Conference Chairman) MDL Information Systems, Inc. 14600 Catalina Street San Leandro, CA 94577 USA Tel: (+1) 510 895 1313 Fax: (+1) 510 614 3652 e-mail:guenter@mdli.com Ms. Janet Ash Herengracht 1015 14E 1015BK Amsterdam The Netherlands Tel/ Fax: (+31) 20 6269610 e-mail: ash@euronet.nl Dr. John M. Barnard Barnard Chemical Information Ltd. 46 Uppergate Road Stannington Sheffield S6 6BX United Kingdom Tel: (+44) 114 233 3170 Fax: (+44) 114 234 3415 e-mail:barnard@bci1.demon.co.uk Mr. John E. Blackmore Infonology Limited 3 Second Avenue Nottingham NG7 6JJ United Kingdom Tel: (+44) 115 969 2669 Fax: (+44) 115 969 2669 e-mail: johnb@infonol.demon.co.uk drs. Charles L. Citroen Library, Delft University of Technology P.O. Box 98 2600 MG Delft The Netherlands Tel: (+31) 152 784 748 Fax: (+31) 152 785 706 or +31 152 158 759 e-mail: citroen@library.tudelft.nl Dr. Vincent J. van Geerestein N. V. Organon P.O.Box 20 5340 BH Oss The Netherlands Tel: (+31) 412 661 882 Fax: (+31) 412 662 539 e-mail:v.geerestein@organon.akzonobel.nl Dr. Reiner Luckenbach Beilstein Institut Varrentrappstrasse 40-42 D-60486 Frankfurt Germany Tel: (+49) 69 7917 250 Fax: (+49) 69 7917 511 e-mail:rluckenbach@beilstein.com Dr. Jacques Weber Departement de chimie physique Universite de Geneve 30, quai Ernest Ansermet CH-1211 Geneve 4 Switzerland Tel: (+41) 22 702 6530 Fax: (+41) 22 702 6518 e-mail: weber@sc2a.unige.ch For information about the exhibition contact: Mr. Harry Collier Infonortics Limited Tel: (+44) 1249 814584 Fax.: (+44) 1249 813656 e-mail: 100142.2211@compuserve.com The International Conference on Chemical Structures brings together an international group interested in handling chemical structures and related topics. Participants discuss research and development in the processing, storage, retrieval and use of chemical structures. The conference fosters cooperation among organizations and researchers involved with chemical structures and chemical information. PROGRAM: The conference will open with a keynote address on Sunday afternoon, June 2, and will continue until lunchtime on Thursday, June 6. The main technical program consists of five plenary sessions that include papers listed below. In addition there will be a new-product review session for commercial presentations, an extended poster session, and an exhibition featuring both commercially available software and services and also software from research projects. There will be ample time for informal discussions. The official conference language is English. LOCATION and ACCOMODATIONS: The conference will take place at the Leeuwenhorst Congress Center, Noordwijkerhout, The Netherlands. This is a modern, comprehensive center, which is easily reached from Schiphol airport and readily accessible from major European cities by train or automobile. The Center, near Leiden and approximately equidistant from Amsterdam and Den Haag, is in a quiet rural setting only 2 km from the dunes and 4 km from the beach. There are a number of recreational facilities available, including tennis courts, an indoor swimming pool, and bicycle rentals. Accommodation at the Center includes single and twin-bedded rooms, each with its own shower and toilet, some have a bath. All rooms have telephones. FINAL PROGRAM Sunday, June 2 9:00 - 17:00 Registration 17:00 Opening Session: Keynote Address:" Virtual Molecular Reality on the Internet", Prof. Dr. Juergen Brickmann, Technische Hochschule Darmstadt, Germany 18:00 Open Bar 18:30 Buffet Dinner Monday, June 3 9:00 Opening Remarks: Guenter Grethe Session A: Diversity Analysis John M. Barnard, Presiding 9:15 Introductory Review: John M. Barnard, Barnard Chemical Information Ltd. 9:30 "Algorithmic Classification of Structures by Functional Groups and Ring Systems", W. Douglas Hounshell, MDL Information Systems, Inc. 10:00 "Investigating Molecular Diversity: Evaluating Descriptors and Clustering Methods", Robert D. Brown, Abbott Laboratories 10:30 Break 11:00 "New Techniques for Dissimilarity-Based Compound Selection", John Holliday, University of Sheffield 11:30 "Novel Uses of Graph Eigenvalues: Application to Database Mining and Combinatorial Chemistry", Andrew Rusinko III, Glaxo Wellcome Inc. 12:00 "Optimal Test Series Design in Structure-Activity Relationship Studies", Daniel Domine, CTIS 12:30 "Chemical Structures are Three-Dimensional: The 3D-MoRSE Code" Johann Gasteiger, Universitaet Erlangen 13:00 Lunch 14:00 - 22:00 Exhibits Open New Product Review Session Jacques Weber, Presiding 14:30 "Chemical Fragment Generation and Clustering Softwar", Geoff M. Downs, Barnard Chemical Information Ltd. 14:55 "Solid-Phase Supported REactions Database (SPORE)", Guenter Grethe, MDL Information Systems, Inc. 15:20 "Surfing the Organic Chemistry Hyperdocument with CrossFire plus Reactions", Martin Hicks, Beilstein Informationssysteme 15:45 "Computer Software for Risk Assessment", Nigel Greene,LHASA UK 16:10 "The Accord Component Software Approach", Glen Hopkinson, Synopsis Scientific Systems 16:35 "StrukEd - The Structural Chemistry Interface", Horst Boegel, Universitaet Halle 19:00 -22:00 Poster Session (see below for titles) 19:00 Open Bar and Buffet Dinner Tuesday, June 4 Session B: Combinatorial Chemistry Vincent van Geerestein, Presiding 9:00 "Combinatorial Chemistry and Molecular Diversity: An Overview", Wendy A. Warr, Wendy Warr & Associates 9:30 " CICLOPS - The Ciba Chemical Library Optimization System" Dieter Poppinger, Ciba Ltd. 10:00 "Managing the Combinatorial Explosion", Dennis Smith, MDL Information Systems, Inc. 10:30 Break 11:00 "Investigating Molecular Diversity of Combinatorial Libraries" Mark G. Bures, Abbott Laboratories 11:30 Techniques for Generating Descriptive Fingerprints in Combinatorial Libraries", Geoff M. Downs, Barnard Chemical Information Ltd. Session C: General Papers John Blackmore, Presiding 12:00 "Handling Genericity in Chemical Structures Using the Markush Darc Software", Pierre Benichou, Orbit-Questel 12:30 "GMA: A Generic Match Algorithm for Structural Homomorphism, Isomorphism, Maximal Common Substructure Match and Its Applications", Jun Xu, BIO-RAD Laboratories 13:00 Lunch 14:00 - 17:00 Poster Session (see title below) 14:00 - 22:00 Exhibition Open 17:00 EGM of Chemical Structure Association 18:30 Dinner Wednesday, June 5 Session D: Molecular Modeling and Managing Three-Dimensional Structures Scott Kahn, Presiding 8:45 Introductory Remarks: Scott Kahn, Biosym / Molecular Simulations 9:00 "Similarity Searching in Databases of 3-D Structures Using Molecular Field Information", Peter Willett, University of Sheffield 9:30 "Three-Dimensional Shape-Based Searching of Conformationally Flexible Compounds", Mathew A. Hahn, Biosym / Molecular Simulations 10:00 "Determination of Maximum Common Three-Dimensional Substructures Using a Genetic Algorithm", Markus Wagener, Universitaet Erlangen 10:00 - 12:00 Exhibition Open 10:30 Break 11:00 "The Selectivity Principle and Its Use in Developing Queries for 3D Database Searching", John H. van Drie, The Upjohn Company 11:30 "Fast Ligand Docking from an Infinite 3D Database", Zsolt Zsoldos, University of Leeds 12:00 "Drug Design Using the Minireceptor Concept", Johanna M. Jansen, Uppsala University 12:30 Lunch 13:30 Excursion to Amsterdam 18:00 Sightseeing tour by boat through the canals of Amsterdam 19:30 Reception and Conference Dinner at Grand Hotel, Amsterdam's old Town Hall Thursday, June 6 Session E: Chemical Synthesis Reiner Luckenbach, Presiding 9:00 An Overview: Engelbert Zass, ETH Zuerich 9:15 "Beilstein CrossFire Plus Reactions - A New Reaction Database in Comparison", Engelbert Zass, ETH Zuerich 9:45 "Finding Reactions in a Large Database", Paul E. Blower, Chemical Abstracts Service 10:15 Break (and check-out) 11:00 "Long-Range Strategies in the Lhasa Program: The Quinone Diels Alder Transform", Martin A. Ott, University of Nijmegen 11:30 "Reaction Databases and Synthesis Planning - Combined Application and Synergistic Effects", Rainer Moll, CASAF Gesellschaft f=FCr Computerchemie mbH 12:00 26 "Organic Synthesis Planning: Some Hints From Similarity", Guido Sello, Universita=92 di Milano 12:30 Panel Discussion - Conference Summary 13:00 Closing Remarks: Guenter Grethe 13:15 Lunch Posters P1 "Modelling Synthetic 1,2,4-Trioxanes. Correlation of Structure and Antimalarial Activity", Martin G. Grigorov, University of Geneva P2 "Rapid Quantification of Molecular Diversity For Selective Database Acquisition", Simon Tyrrell, University of Sheffield P3 "Similarity Searching Using Data Fusion Methods", Claire Ginn, University of Sheffield P4 "Evaluation of the EVA Method for Property Predicition and Similarity Searching", David Turner, University of Sheffield P5 "Descriptor Types for Similarity Analyses of Cellular-Uptake of Chemicals", Sonia Ranade, University of Sheffield P6 "The =91Electronic Chemistry Library=92 at the ETH Z=FCrich", Engelbert Zass, ETH Z=FCrich P7 "Electronic and Printed Information Sources for Inorganic and Organometallic Compounds", Engelbert Zass, ETH Z=FCrich P8 "Synthesis and Conformational Analysis of a Macrocyclic Ring System Derived From (R)-2-Amino-Indane-2-Carboxylic Acid", Christian Lehmann, Universit=E9 de Lausanne P9 "Reaction Classification Based on Electronic Features and Utilization of the Results in an Organic Reaction Prediction System SOPHIA", Hiroko Satoh, Toyohashi University of Technology P10 "Research at a Chemical Computer Service Center", Jan H. Noordik, University of Nijmegen P11 "CAESA: Computer-Assisted Estimation of Synthetic Accessibility", Jon C. Baber, University of Leeds P12 "Beyond the Structure Diagram: Recent Advances in the CLiDE Project", Aniko Simon, University of Leeds P13 "The Hierarchical Classification Scheme For Chemical Reactions", Serge S. Tratch, Moscow State University P14 "Chemical Structure Conventions and Searching in the CAS Registry File Via SciFinder", Lisa M. Staggenborg, Chemical Abstracts Service P15 "The IUCLID Database - Collection of Data from the Chemical Industry for Risk Assessment", Ole Norager, European Chemicals Bureau P16 "Determination of Topo-Geometric Equivalence Classes of Atoms", Daniel Cabrol-Bass, University of Nice-Sophia Antipolis P17 "Design and Synthesis of Oligonucleopeptide - A Potential Antisense Reagent", N. V. Sumbatyan, Moscow State University P18 "Some Practical Aspects of Chemical Reaction Information Searches >From Beilstein Databases", Jaroslav Silhanek, Institute of Chemical Technology Prague Technicka P19 "Active-Site Directed 3D Database Searching: Pharmacophore Extraction and Validation of Hits", David E. Clark, Proteus Molecular Design Ltd. P20 "Study on the Prediction of Long-Term Mechanical Behavior of Polymers", Lijing Hu, PANDA (USA) Enterprises, Inc. P21 "SYBIL Line Notation: Full Markush, Combinatorial and Query Specification in a Single Language", Sheila Ash, Tripos, Inc. P22 "Validated =91Molecular Diversity=92 in Library Design", Richard D. Cramer, Tripos, Inc. P23 "Scaffold Identification and Classification For Combinatorial Chemistry and de novo Design", Claude Luttmann, Rh=F4ne-Poulenc Rorer S.A. P24 "Automatic Extraction of Analytical Chemical Information: Results, Implications and Future Applications", Geert J. Postma, Katholieke Universiteit Nijmegen P25 "Graph-Theoretical Design and Experimental Search For Novel Degenerated Rearrangements For Quinoline", Eugene V. Babaev, Moscow State University P26 "A Comparative Study On Structure - Activity Relationship of Phenolic Compounds by Artificial Neural Network and Conventional Discrimination Analysis Methods", Li-Xian Sun, Friedrich Schiller University Jena P27 "Supporting Systematic Structure Elucidation by Mass Spectral Classifiers", Kurt Varmuza, Technical University Vienna P28 "Representation of Chemical Structures in Knowledge Base Systems", Christian Tonnelier, University of Leeds P29 "Finding the Needle in the Haystack - The State of Pharmaceutical Information in the 1990=92s", Tim Miller, Derwent P30 "Systematical Search For New Types of Chemical Interconversions: Combinatorial Models, Generation Algorithms and Enumeration Techniques", Serge S. Tratch, Moscow State University P31 "Analysis of Large Data Bases by Means of a New Nonlinear Neural Mapping Method", James Devillers, CTIS P32 "Polymer Nomenclature and Structure: A Comparison of Systems Used by Chemical Abstracts Service, The International Union of Pure and Applied Chemistry, MDL Information Systems, Inc., and Du Pont - Part I: Regular Single-Strand Organic Polymers, Regular Double-Strand (Ladder and Spiro) Organic Polymers, and Siloxanes", Edward S. Wilks, E.I. Du Pont de Nemours & Co. P33 "Polymer Nomenclature and Structure: A Comparison of Systems Used by Chemical Abstracts Service, The International Union of Pure and Applied Chemistry, MDL Information Systems, Inc., and Du Pont - Part II: Irregular Singl-Strand Organic Polymers - Alternating/Other Periodic; Block; Comb/Graft; Crosslinked; Dendritic; Hyper-Branched/-Crosslinked; Star; and Posttreated Types", Edward S. Wilks, E.I. Du Pont de Nemours & Co. P34 "Visualization of Regional Properties of Hard- and Softness in Molecules", Horst Boegel, University of Halle P35 "Prediction of Sweet Taste of Phenyl-Ureas by Means of Computer Chemistry", Romnald I. Zalewski, University of Economics, Poznan P36 "REACTION: Complex Reaction System Modeling and Prediction", Edward S. Blurock, Johannes Kepler University, Linz P37 "Discovery of New Metabolism Pathways of Prostaglandines Using CAD Enhanced by Common Sense Reasoning", Zolzislaw S. Hippe, University of Technology, Rzeszow P38 "Interoperational Computational Methods From Network Sources - A New Quality of Chemical Information", Wolf-D. Ihlenfeldt, Universit=E4t Erlangen P39 "Exploring a Large Structure Database Using a Ring-Imbedding Index", Alan H. Lipkus, Chemical Abstracts Service P40 "Conformational Analysis of a-Helix Mimetica Drived From (R)- and (S)-2-Amino-tetraline-2-carboxylic Acid", Christian Lehmann, Christian Lehmann, Universit=E9 de Lausanne Registration Name (Dr/Mr/Mrs/Miss/Ms) _______________________________________ Organization___________________________________________________ Address_______________________________________________________ _______________________________________________________ Tel.:___________________________Fax:___________________________ e-mail address:_________________________________________________ =81 Conference Fee (includes registration, proceedings, all meals, excursion, conference dinner) ---- Dfl. 1020 Dfl.______ =81 Companion Fees (includes breakfasts, dinners, excursion, conference dinner) ---- Dfl. 500/per person Dfl.______ Name of Companion(s)__________________________________ ___________________________________ =81 Room Fees (for four nights - Sunday through Thursday) Standard: single / with companion ---- Dfl. 360 / 660 Dfl._______ Large: single / with companion ---- Dfl. 560 / 980 Dfl._______ Extra nights accomodations are available at timely request from the local organizing committee but will have to be paid directly to the Conference Center on departure. You will be invoiced for the amount due or you can fill in the credit card details below =81 American Express =81 VISA =81 MasterCard/Eurocard Your name as it appears on the card_____________________________________ Card Number_____________________________ Expiration Date______________ Signature___________________________________ Date___________________ Registrations should be sent to: Dr. Vincent J. van Geerestein N. V. Organon P. O. Box 20 5340 BH Oss The Netherlands =81 Fax number for registrations : (+31) 412 662 539 --- Dr. Vincent J. van Geerestein [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Mon Jan 22 13:45:00 EST 1996 From: ricart@quimica.urv.es (Josep M. Ricart) Subject: 96.06.02 6th Int.Conf.Theor.Aspects Hetergenous Catalysis To: chemistry@osc.edu Date: Mon, 22 Jan 1996 18:52:39 +0100 (NFT) 6th INTERNATIONAL CONFERENCE ON THEORETICAL ASPECTS OF HETEROGENEOUS CATALYSIS TARRAGONA ,CATALONIA, SPAIN JUNE 2-7, 1996 ------------------------------------------------------------------------- SECOND ANNOUNCEMENT & CALL FOR PAPERS ------------------------------------------------------------------------- IMPORTANT DEADLINES January, 15th, 1996 Submission of Abstracts for papers where oral presentation is requested. February, 15th, 1996 Registration and full board reservation at the conference site. Deadline for registration at the regular fee. March, 15th, 1996 Poster Abstract submission. June, 7th, 1996 Deadline for manuscript submission. ------------------------------------------------------------------------- SCOPE AND BACKGROUND We cordially invite you to participate in the 6th International Conference on Theoretical Aspects of Heterogeneous Catalysis, CAT-96, which will be held 2-7 June 1996 in Tarragona, Spain. CAT-96 follows the five previous bi-annual meetings in Lyon (France), Zakopane (Poland), Berkeley (USA), Crakow (Poland), and Berlin (Germany); it will continue and extend the scientific exchanges established at these meetings. The major focus of CAT-96 will be on theory but there will be several experimental presentations. A key goal of CAT-96 is to enhance existing and to foster new interaction between workers in these two important and complementary aspects of the fundamental science of catalysis. Tarragona was founded by the Romans in about 218 B.C. Many monuments have been well preserved from the time when it was the capital of the Hispania Citerior: praetorium, circus, amphitheatre, aqueduct, forum, walls, etc. Situated on the Mediterraneum coast, Tarragona is an active city of 120,000 inhabitants;it has pleasant avenues, a look-out point over the Mediterranean and an archeological walk round the old city including the Cyclopean Iberian and Roman walls. ------------------------------------------------------------------------------- LOCATION The conference will take place at the "Ciutat de repos i vacances de Tarragona", a vacation resort 200 meters from the wonderful mediterranean beaches of the Catalonian Golden Coast. The resort is on a site of 140,000 m2 (about 300 acres) and is surrounded by gardens and by pine trees. It is located 4.2 Km from Tarragona and can be reached by either bus or taxi. A limited number of rooms for attendees are available at the resort; priority for these rooms will be given to invited lecturers and to people who register early . Tarragona is easily reached by air, rail or car. The closest international airport is at Barcelona, 100 Km from Tarragona. Participants arriving at Barcelona by air can reach Tarragona by train. Trains leave the airport for Barcelona Central station every 30 minutes; from where trains leave almost every hour for the 75 minutes trip to Tarragona. Further information on reaching the conference site will be included in the final announcement which will be sent ONLY to people who have responded to this announcement and have returned their registration form. ------------------------------------------------------------------------------- TENTATIVE SCIENTIFIC PROGRAM The scientific program will include 15 invited lectures of 50 minutes plus 10 minutes discussion, 20 contributed talks of 25 minutes plus 5 minutes discussion and two poster sessions. The schedule has been arranged in this way in order to avoid parallel sessions. People wishing to present oral or poster contributions have to submit an abstract. Those participants requesting oral presentations must submit it before 15 January 1996, while the deadline for poster abstracts is 15 March 1996. Based on the abstracts, the organizing committee will select the papers which will be accepted for oral or for poster presentation. So far 48 requests for contributed lectures have been received. It is clear that many of the requests for oral presentation will have to be accepted as poster contributions. Authors will be informed about the form of their presentations after review by the organizing and local scientific committees. ------------------------------------------------------------------------------- TOPICS The conference will cover both experimental and theoretical aspects related to heterogeneous catalysis; in particular the following topics will be covered: Metal and/or metal oxides in catalytic systems Theoretical concepts and computational methods Reactions on surfaces and clusters Acid-base catalysis Thin films and supported clusters Surface reaction dynamics ------------------------------------------------------------------------------- INVITED LECTURES M. C. Asensio, Instituto de Ciencia de Materiales de Madrid, Spain, & LURE, France. "Electronic and structural determination in situ of interfaces using Synchrotron Radiation: Importance in Heterogeneous Catalysis" P. S. Bagus, University of Groningen, The Netherlands & Universitat de Barcelona, Spain, "Analysis of the interaction of adsorbates with oxide surfaces: ab initio cluster model studies" R. Dovesi, Dipartimento di Chimica Inorganica, Chimica Fisica e Chimica dei Materiali, Universita degli Studi di Torino, Italy, "A comparison of periodic, embedded cluster and cluster results in the study of chemisorption on ionic and covalent oxides" W. A. Goddard III, Materials and Molecular Simulation Center, California Institute of Technology, USA, "Chemical mechanism of catalytic processes from ab initio calculations on clusters and surfaces: Application to selective oxidation by VPO, activation of CH4, and stereoselective Ziegler-Natta polymerization" D. W. Goodman, Department of Chemistry, Texas A&M University, USA "Model Catalytic Studies Using Ultrathin Metal and Metal Oxide Films" O. Gropen, Institute of Mathematical and Physical Science, University of Tromso, Norway, "Methods for calculations of chemisorption of small molecules on heavy metal clusters" M. Grunze, Angewandte Physikaliche Chemie am Physikalisch Chemischen Institut der Universit=E4t Heidelberg, Germany, "Structural Characterization of large organic adsorbates" K. Hermann, Fritz-Haber Instit=FCt der Max Planck Gesellchaft, Germany, "Active sites and reactive chemisorption of molecules at metal and oxide surfaces" D. King, Department of Chemistry, University of Cambridge, United Kingdom, "Mechanistic Control of a biphasic Catalytic Reaction: Ammonia Oxidation on Pt(100)" G. Pacchioni, Dipartimento di Chimica Inorganica, Metallorganica e Analitica, Universita' degli Studi di Milano, Italy, "Quantum Chemistry of supported metal clusters and films on ionic and metallic substrates" F. Ruette, Instituto Venezolano de Investigaciones Cientificas, Venezuela, "Theoretical Modelling of Hydrotreatment Reactions for Oil Components" M. Salmeron, Material Science Division, Lawrence Berkeley Laboratory, USA, "Application of the STM to surface chemistry and catalysis studies" J. Sauer, Max Planck Gesellchaft zur Furderunf der Wissenschaften E.V. Arbeitsgruppe Quantuenchemie und der Humboldt-Universit=E4t, Germany, "Modelling the structure and reactivity of zeolite catalysts with ab initio techniques" H. Sellers, South Dakota State University, USA, "Thermodynamic and ab initio calculations on ion-metal surface interactions" U. Wahlgren, Physikum, University of Stockholm, Sweden, "Model studies of reactions on metal surfaces" ------------------------------------------------------------------------------- CALL FOR PAPERS People who have invited and contributed (oral or poster) presentations at CAT-96 are expected to contribute a paper to the conference proceedings which will be published in a special issue of Journal of Molecular Catalysis. In order to conform to the limits imposed by the journal, authors are requested to limit the size of their papers to less than 20 typed pages for invited presentations and less than 10 pages for contributed presentations. The size limits of the manuscript does not include references and figures. Every effort will made to insure a rapid review of the papers. Although the deadline for manuscript submission is at the conference closure authors are encouraged to submit at their earlier convenience; early submission will speed up the publication of the conference proceedings. Details for manuscript preparation may be found in any issue of Journal of Molecular Catalysis. All participants will receive an issue of the conference proceedings with no extra cost. ------------------------------------------------------------------------------- REGISTRATION FEE The registration fee for active participants will be of 30,000 spanish pts. ($250) if formalized before February 15th 1996 and 50,000 ($400) after this deadline. Conference fee warrants attendance at the scientific sessions, a book of abstracts to be distributed at the conference registration desk, and a free copy of the special issue of the Journal of Molecular Catalysis with the conference proceedings (to be mailed after the conference). It also covers the conference dinner, coffee breaks, excursion and visit to the city. ------------------------------------------------------------------------------- ACCOMMODATION Accommodation at the conference site in fully equipped apartments is available for invited speakers and for about 100 participants. The apartments contain either one or two bedrooms, a living area, a balcony or terrace area and bathroom facilities. Each bedroom contains two single beds but only one participant will normally be assigned to a bedroom. However, there are possibilities for a participant to share a room with a companion or for two participants to share a room; see below. The fee for accommodation at the conference site includes room and full board of three meals, breakfast, lunch and dinner. Conference registration will be on Sunday, 2 June with the sessions beginning on Monday, 3 June and continuing until the conference close at mid-day Friday, 7 June. For the convenience of participants staying at the conference site, it will be possible to arrive on Saturday, 1 June, before lunch and to remain until Saturday, 8 June after breackfast at no extra cost. For those participants who stay at the conference site and who occupy a room to themselves, accommodation and full board for up to 7 days will be 50,000 Pts ($400); the conference fee is an additional 30,000 Pts ($250). Since the number of places is limited they will be assigned on a first come first serve basis. Reservations will be guaranteed only when a check or a bank transfer for the total amount above indicated will be received by the organizers. If the bedroom is shared with an accompanying person or with another conference participant, the cost for room and board for each person will be 40,000 Pts ($325). Reservation for accompanying persons or for participants who wish to share a bedroom must be made at the same time. Those participants wishing to stay downtown Tarragona will need to find their own accommodations. Meal tickets will be available at a cost of 1500 pts for either lunch or dinner. ------------------------------------------------------------------------------- SOCIAL PROGRAMME FOR ACCOMPANYING PERSONS The conference site is walking distance to the beach; weather in June is usually warm and sunbath or swimming in the Mediterranean is a nice possibility. Sport facilities may be used at low cost. Excursions to Tarragona, Barcelona and other interesting locations will be organized daily also at very reasonable prices. ------------------------------------------------------------------------------- GRANTS We plan to have special conditions for a limited number, ~ 30, of Ph. D. students. A formal request accompanied by a recommendation letter from their Ph. D. supervisor and a short curriculum must be addressed to the conference organizers. Students having a conference grant will have free registration and will be accommodated in apartments with three double rooms and sharing the room with another student. The cost of room and board will be 25,000 pts ($200). ------------------------------------------------------------------------------- PAYMENT Payment of the conference fee or for conference registration plus full room and board accommodation (with accompanying person if it is the case) can be made by sending the organizers a check payable to "Universitat de Barcelona - 6th International Conference on Theoretical Aspects of Heterogeneous Catalysis" together with the filled registration form. Participants can also order a bank transfer to "La Caixa" account # 2100-3642-18-2200030511; in this case please send the organizers a copy of the bank transfer, preferably by FAX and, also, the properly filled registration form. Check and bank transfers should be in Spanish Pesetas. For the convenience of participants from outside Europe, checks may be made payable in U.S. $. ------------------------------------------------------------------------------- CONFERENCE COMMITTEE INFORMATION INTERNATIONAL SCIENTIFIC COMMITTEE G. Ertl, Fritz-Haber Institut, Germany D. King, Cambridge University Chemical Laboratory, England R. A. van Santen, Technische Universiteit Eindhoven,The Netherlands H. Sellers, South Dakota State University, USA V. Staemmler, University of Bochum, Germany LOCAL SCIENTIFIC COMMITTEE S. Vic, REPSOL I+D J. L. G. Fierro, Instituto de Catalisis y Petroleoquimica, CSIC, Madrid M. A. Camblor, Instituto de Tecnologia Quimica, CSIC, Valencia J.A. Odriozola, Universidad de Sevilla J. Fernandez-Sanz, Universidad de Sevilla ORGANIZING COMMITTEE P.S. Bagus*, R. Caballol**, J. Casanovas**, A. Clotet**, F. Illas*, A. Povill*, J.M. Ricart**, J. Rubio*, C. Sousa*. *Dept. Quimica Fisica **Dept.Quimica Universitat de Barcelona Universitat Rovira i Virgili C/ Marti i Franques, 1 P. Imperial Tarraco, 1 08028-Barcelona (Spain) 43005- Tarragona (Spain) Phone:34-3-4021229 Phone:34-77-559568 Fax: 34-3-4021231 Fax: 34-77-559563 Conference e-mail: cat96@quimica.urv.es www: http://www.quimica.urv.es/~cat96/cat96.html ------------------------------------------------------------------------------- SPONSORS Universitat Rovira i Virgili. Universitat de Barcelona. Comissionat per a Universitats i Recerca - CIRIT Ministerio de Educacion y Ciencia - DGICYT Asociacion Empresarial Quimica de Tarragona. Societat Catalana de Quimica. Fundacio Catalana per a la Recerca. Grupo Especializado de Catalisis de la Real Sociedad Espanyola de Quimica . REPSOL. HOECHST. DOW. CARBUROS METALICOS. IBM Apple Computer Spain. Col.legi Associacio de Quimics de Catalunya. ------------------------------------------------------------------------------- REGISTRATION FORM If you need a Registration form, please send an email and we will send you a registration form in postscript format. ------------------------------------------------------------------------------- We would like to announce the final program for the "6th International Conference on Theoretical Aspects of Heterogeneous Catalysis", to be held in Tarragona (SPAIN) from 2nd June to 7th June 1996. More information: cat96@quimica.urv.es Web: http://www.quimica.urv.es/~cat96/cat96.html (with abstracts) CAT96 PROGRAM SCHEDULE (PROVISIONAL) Sunday, June 2, 1996 -------------------- 9:00 - 13:00 Registration 13:00 - 15:30 Lunch 15:30 - 19:30 Registration and free time 19:30 - 20:30 Welcome 20:30 - 22:00 Dinner Monday, June 3, 1996 -------------------- Session 1 Chairman: P. S. Bagus 9:00 - 10:00 Conference opening (I0) J. Monge (Madrid, Spain): Heterogeneous catalysis in the oil refining industry: Present and future. 10:00 - 11:00 (I1) W.A. Goddard III(*), F. Faglioni, C. Brandow and C. Kankel (Pasadena, USA): Mechanism of catalytic reactions from ab initio calculations on clusters and surfaces. 11:00 - 11:30 Coffee Session 2 Chairman: J. Sauer 11:30 - 12:30 (I2) U. Wahlgren (Stockholm, Sweden): Model studies of reactions on metal surfaces. 12:30 - 13:00 (C1) G. Blyholder (Fayetteville, USA): Theoretical approach to metal-support interaction on CO/Rh/SiO2. 13:00 - 15:30 Lunch Session 3 Chairman: W. A. Goddard III 15:30 - 16:30 (I3) M. Grunze(*) and A. Pertsin (Heidelberg, Germany): Theoretical and experimental studies of the structure in self-assembling organic adsorbates. 16:30-17:30 (I4) P. S. Bagus (Barcelona, Spain): The electronic structure of oxides and the interaction of oxide surfaces with adsorbates: Analysis of ab initio wave functions. 17:30 - 18:00 Coffee Session 4 Chairman: H. Haber 18:00 - 18:30 (C2) P. Kratzer(*), B. Hammer and J. J. Norskov (Lyngny, Denmark): A theoretical study of CH4 dissociation on pure and gold-alloyed Ni(111) surfaces. 18:30 - 19:00 (C3) M. E. Grillo(*) and M. M. Ramirez de Agudelo (Caracas, Venezuela): Structure and initial interaction of butane and butene isomers in a Pt/H-Mordenite catalyst. 19:00 - 19:30 (C4) I. I. Zakharov(*), I.V. Yudanov and A. N. Startsev (Novosibirsk, Russia): Ab initio study of hydrodesulfurization active centers involving Ni in d6 state. 20:30 - 22:00 Dinner Tuesday, June 4, 1996 --------------------- Session 5 Chairman: D. King 9:00 - 10:00 (I5) D.W. Goodman (Texas, USA): Surface spectroscopic studies of model supported-metal catalysts. 10:00 - 11:00 (I6) P. Paredes-Olivera, E. M. Patrito, H. Sellers(*) and E. Shustorovich (Brookings, USA): Thermodynamic and ab Initio calculations of properties of chemisorbed ions and application to adsorbed sulfur oxide anions. 11:00 - 11:30 Coffee Session 6 Chairman: G. Blyholder 11:30 - 12:00 (C5) P. Sautet(*) and J. F. Paul (Lyon, France): Chemisorption and transformation of hydrocarbons molecules on a Pd(111)surface: a periodic density functional study. 12:00 - 12:30 (C6) M. Witko(*), A. Michalak and K. Hermann (Krakov, Poland): Rehybridization of small hydrocarbon molecules on the Cu(111) surface: ab initio cluster model studies. 12:30 - 13:00 (C7) A. M. Marquez(*) and J. F. Sanz (Sevilla, Spain): Structure of a mononuclear Re catalyst supported on MgO. An ab initio study. 13:00 - 15:30 Lunch Session 7 Chairman: M. Grunze 15:30 - 16:30 (I7) M. Salmeron (Berkeley, USA): Application of the STM to surface chemistry and catalysis studies. 16:30 - 17:00 (C8) K. Jug(*) and G. Geudtner (Hannover, Germany): Comparative studies on the adsorption of small molecules at NaCl and MgO surfaces. 17:00 - 17:30 (C9) H. Yang (Raleigh, USA): Ab initio embedding studies of chemisorption on metal surfaces. 17:30 - 19:30 Poster Session - 1 (P1 - P33) 20:30 - 22:00 Dinner Wednesday June 5, 1996 ---------------------- Session 8 Chairman: D. W. Goodman 9:00 - 10:00 (I8) D. King ( Cambridge, UK): Mechanistic control of a biphasic catalytic reactions: ammonia oxidation on Pt(100). 10:00 - 11:00 (I9) G. Pacchioni (Milano, Italy): Electric field effects in heterogeneous catalysis. 11:00 - 11:30 Coffee Session 9 Chairman: R. Dovesi 11:30 - 12:00 (C10) P. E. Hoggan (Caen, France): Theoretical study of metal oxide catalyst selectivity: hydration versus hydrolysis of e. g. isopropanol and methylbutynol. 12:00 - 12:30 (C11) E. Broclawik (Krakov, Poland): Quantum chemical description of the activation of a hydrocarbon molecule on a metallic active site. 12:30 - 13:00 (C12) H. Sellers and E. Shustorovich(*) (NY, USA): Chemistry of sulfur oxides on transition metal surfaces: BOC-MP analysis. 13:00 - 15:30 Lunch. 15:30 - 19:30 Excursion to Poblet. 20:30 - 22:00 Dinner. Thursday, June 6, 1996 ---------------------- Session 10 Chairman: G. Pacchioni 9:00 - 10:00 (I10) J. Sauer (Berlin, Germany): Interaction of NH3, H2O and CH3OH with broensted sites on zeolite surfaces. Ab initio studies. 10:00 - 11:00 (I11) K. Hermann (Berlin, Germany): Active sites and reactive chemisorption of molecules at metal and oxide surfaces. 11:00 - 11:30 Coffee Session 11 Chairman: O. Gropen 11:30 - 12:00 (C13) J. D. Head (Haway, USA): Are the adsorbate structures on Al surfaces prototypes for catalytic systems? 12:00 - 12:30 (C14) G. M. Zhidomirov(*), A. L. Yakovlev, K. M. Neyman and N. Rosch (Novisibirsk, Russia): Electron-Deficient metal particles in zeolites: A density functional cluster model study. 12:30 - 13:00 (C15) L. G. M. Pettersson(*), M. A. Nygren and M. Nyberg (Stockholm, Sweden) Modelling of chemisorption and reactions on metal oxide surfaces. 13:00 - 15:30 Lunch Session 12 Chairman: U. Wahlgren 15:30 - 16:30 (I12) F. Ruette(*), A. Sierraalta, M. Sanchez and F. Poveda (Caracas, Venezuela): Theoretical simulation of hydrotreatment reactions for oil components. 16:30 - 17:00 (C16) J. Haber(*) and M. Witko (Krakov, Poland): Activation of C-H bond: Quantum chemical studies. 17:00 - 17:30 (C17) P.M. Esteves, C.J.A. Mota and M.A.Chaer Nascimento(*) (Rio de Janeiro, Brazil): Structure and energetics of carbocations adsorbed on zeolites. 17:30 - 19:00 Poster Session - 2 (P34 -P67) 21:00 - ... Conference Dinner Friday, June 7, 1996 -------------------- Session 13 Chairman: K. Hermann 9:00 - 10:00 (I13) R. Dovesi (Torino, Italy): A periodic ab initio approach to chemisorption and its comparison with cluster models. 10:00 - 11:00 (I14) O. Gropen (Tromso, Norway): Methods for calculations of chemisorption of small molecules on heavy metal clusters. 11:00 - 11:30 Coffee Session 14 Chairman: M. Salmeron 11:30 - 12:00 (C18) F. Delbecq(*) and P. Sautet (Lyon, France): Electronic and chemisorptive properties of transition metal alloys: a general trends. 12:00 - 12:30 (C19) A. P. J. Jansen (Eindhoven, The Netherlands): Monte Carlo simulations of oscillations. 12:30 - 13:00 (C20) A. Alvarado (Parsippany, USA): Recent Advances in the application of computational chemistry techniques to industrial catalysis research. 13:00 - 15:30 Lunch Session 15 Chairman: K. Jug 15:30 - 16:30 (I15) M. C. Asensio (Madrid, Spain & Orsay, France): Adsorbate structure determination using Synchrotron Radiation Photoelectron Diffraction. 16:30 - 17:00 (C21) F. Cora(*) and C. R. A. Catlow (London, UK): Supported oxide overlayers: a link between macroscopic and microscopic properties. 17:00 - 17:30 (C22) T. Kluner(*), J. J. Freund, J. Freitag and V. Staemmler (Bochum, Germany): Laser-induced desorption of NO from NiO(100): ab initio- and wave packet calculations. 17:30 - 20:00 Guided visit to Tarragona. 20:00 - 21:00 Concluding remarks and reception at the URV University. 21:30 - Dinner _______________________________________________________________________ [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From GUENTER@mdli.com Wed Sep 6 19:19:00 EDT 1995 Date: Wed, 06 Sep 1995 16:04:04 -0800 (PST) From: GUENTER GRETHE Subject: 96.06.02 4th Int. Conf. Chem. Structures To: chminf-l@iubvm.ucs.indiana.edu, ccl@osc.edu Cc: chemind-l@derwent.co.uk Message-Id: <01HUYMNAI2O2IIS03O@mdli.com> This is reminder that the deadline for submitting abstracts is November 15, 1995. If you intend to present a paper or poster at the conference and have not send in your abstract please use e-mail (guenter@mdli.com) to mail your 200-word abstract to me. Interest is great and abstracts are coming in, don't delay! FOURTH INTERNATIONAL CONFERENCE ON CHEMICAL STRUCTURES Sunday, June 2, through Thursday, June 6, 1996 Leeuwenhorst Congress Center, Noordwijkerhout, The Netherlands Sponsors: Chemical Structure Association (CSA) Chemistry-Information-Computer Division of the Society of German Chemists (GDCh) Division of Chemical Information of the American Chemical Society (ACS) New Swiss Chemical Society (NSCS) Royal Netherlands Chemical Society (KNCV) Royal Society of Chemistry, Chemical Information Group (RSC) The International Conference on Chemical Structures brings together an international group interested in handling chemical structures and related topics. Participants discuss research and development in the processing, storage, retrieval and use of chemical structures. The conference fosters cooperation among organizations and researchers involved with chemical structures and chemical information. Program: The conference will open with a keynote address on Sunday afternoon, June 2, and will continue until lunchtime on Thursday, June 6. The main technical program will be divided into separate plenary sessions, taking place each morning. Each session will start with a review of the subject, given by an invited speaker, followed by a series of related papers; suggested topics are shown elsewhere in this flyer. In addition there will be a new-product review session for commercial presentations, and an extended poster session and exhibition featuring both commercially available software and also software from research projects. These will form an integral part of the conference. The official conference language is English. Location and Accommodation: The conference will take place at the Leeuwenhorst Congress Center, Noordwijkerhout, The Netherlands. This is a modern, comprehensive center, which is easily reached from Schiphol airport and readily accessible from major European cities by train or automobile. The Center, near Leiden and approximately equidistant from Amsterdam and Den Haag, is in a quiet rural setting only 2 km from the dunes and 4 km from the beach. There are a number of recreational facilities available, including tennis courts, an indoor swimming pool, and bicycle rentals. Accommodation at the Center includes single and twin-bedded rooms, each with its own shower and toilet, some have a bath. All rooms have telephones. Registration and Fees: Registration for the entire conference, including full board and four nights lodging, conference dinner, and conference proceedings, is expected to be about Dfl 1450 (currently about $950 U.S., 600 pounds sterling, 1300 DM,or 1080 Swiss Francs). A limited amount of partial student grants will be available. Call for Papers: We invite papers and posters in the areas listed below and in related subject areas. If you would like to submit papers or posters, please send your abstract of maximum 150 words on official ACS Abstract Forms to Guenter Grethe by September 15, 1995. To receive forms for submitting abstracts please check the attached form. Abstracts may be sent by mail (original form), fax or e-mail. The e-mail copy must contain all data required on the original form. Abstracts will be reviewed by a Scientific Review Committee. Once notified of acceptance, you may be asked to prepare a manuscript for the conference proceedings. If you are interested in presenting a new-product review at a special afternoon session you should submit a title and a short summary by December 15, 1995, to Guenter Grethe. For Information: If you are interested in submitting a paper, poster, new-product review, or in exhibiting, please fill out the form in this announcement and return it to Guenter Grethe. For more information about the conference, contact: Dr. John M. Barnard Barnard Chemical Information Ltd. 46 Uppergate Road Stannington Sheffield S6 6BX United Kingdom Tel:44 114 233 3170 Fax:44 114 234 3415 e-mail:barnard@bci1.demon.co.uk Dr. Vincent J. van Geerestein N. V. Organon P.O.Box 20 5340 BH Oss The Netherlands Tel:31 4120 61882 Fax:31 4120 62617 e-mail:v.geerestein@organon.akzonobel.nl Dr. Guenter Grethe MDL Information Systems, Inc. 14600 Catalina Street San Leandro, CA 94577 USA Tel:1 510 895 1313 Fax:1 510 614 3652 e-mail:guenter@mdli.com Dr. Reiner Luckenbach Beilstein Institut Varrentrappstrasse 40-42 D-60486 Frankfurt Germany Tel:49 69 7917 250 Fax:49 69 7917 511 e-mail:rluckenbach@beilstein.com Program Topics: We are seeking papers for the following plenary sessions: Combinatorial chemistry and diversomer technology - manipulation of large libraries of structures and associated data - generic/Markush structures - impact on synthetic methodology - clustering and diversity analysis Techniques for representing and managing large chemical structures - biomacromolecules and polymers Molecular modeling and managing three-dimensional databases - use of modeling in new compound discovery - computational methods - representation and searching of conformationally flexible compounds Chemical synthesis - representation and searching of chemical reactions - prediction of chemical syntheses and reaction products - classification of chemical reactions Posters can be submitted for any of the above and related areas, additionally the following topics can be addressed: - Representation and manipulation of inorganic compounds, including ceramics and composites - Structure-activity and structure-property relationships - Predicting and searching molecular properties - New algorithms for searching chemical structures - Discovering relationships between chemical structures and textual and numeric data - Structure elucidation - Future of chemical information, including electronic publishing and exchange formats Previous conferences were held at the same site in June of 1987, 1990 and 1993. Proceedings of those conferences have been published by Springer Verlag (1988,1993) and in the Journal of Chemical Information and Computer Sciences (1994). Organizing Committee: Dr. Guenter Grethe, Chairman MDL Information Systems, Inc. USA Mrs. Janet E.Ash United Kingdom Dr. John M. Barnard BCI Ltd. United Kingdom Mr. John E. Blackmore Infonology Ltd. United Kingdom drs. Charles L. Citroen Delft University of Technology The Netherlands Dr. Vincent J. van Geerestein B. V. Organon The Netherlands Dr. Reiner Luckenbach Beilstein Institut Germany Dr. Jacques Weber University of Geneva Switzerland ========================================================================= Please mail this part to Guenter Grethe: e-mail guenter@mdli.com ------------------------------------------------------------------------- - I am interested in the Fourth International Conference on Chemical Structures. ____ Please keep me on the mailing list. ____ I would like to present a paper. ____ Please send me an abstract form. ____ I would like to present a poster. ____ Please send me an abstract form. ____ I would like to present a new-product review. ____ I (we) would like to have a stand in the exhibition. Name: _________________________________________________________________ Address: ______________________________________________________________ ______________________________________________________________ ______________________________________________________________ ______________________________________________________________ Telephone Number: _____________________________________________________ Fax Number: ___________________________________________________________ E-mail service and id: ___________________________________________________________ [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-chemistry@osc.edu Fri Apr 12 16:39:00 EDT 1996 Date: 12 Apr 1996 16:36:50 -0400 From: "posting" Subject: 96.06.03 Gas Chromatography (GC) To: chemistry@osc.edu, High Performance Liquid Chromatography (HPLC) and Gas Chromatography (GC) Intensive Short Courses Visit the HPLC and GC Web site: http://www.cde.psu.edu/C&I/HPLC.GC.html The Penn State Scanticon Conference Center Hotel State College, Pennsylvania Basic HPLC: May 15-17, 1996 Advanced HPLC: May 18-19, 1996 Basic GC: June 3-5, 1996 Advanced GC: June 6-7, 1996 a continuing and distance education service of The Eberly College of Science at The Pennsylvania State University Presented in a small-group setting with a limited enrollment, these four intensive short courses combine hands-on lab experience, using commercial instruments from leading manufacturers, with lectures presented in an informal atmosphere conducive for asking questions and exchanging ideas. The short courses are designed to meet the needs of: -Industrial chemists, technicians, and managers who want to know more about analytical separation techniques; -Academic faculty and staff members who use chromatography as a research tool; -Graduate and undergraduate students who want practical experience; and -New users who have been limited to following others' methods and experienced users who want to be updated. For More Information To receive a brochure with registration materials, nationwide, call 1-800-PSU-TODAY (1-800-778-8632), or send us an e-mail with your name, address, phone number, fax number, and Internet address to ConferenceInfo1@cde.psu.edu--Please be sure to reference High Performance Liquid Chromatography (HPLC) and Gas Chromatography (GC) Intensive Short Courses in all correspondence. About program content Richard A. Henry Eberly College of Science The Pennsylvania State University 211 Whitmore Lab University Park PA 16802-6101 Phone: (814) 863-0796 E-mail: rxh10@psuvm.psu.edu About registration Roberta Moore, Conference Planner The Pennsylvania State University 219 Penn State Scanticon University Park PA 16802-7002 Phone: (814) 863-5100 Fax: (814) 863-5190 E-mail: ConferenceInfo1@cde.psu.edu For information about all of Penn State's upcoming programs, Visit our Website: http://www.cde.psu.edu [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From MASONJS@rpr.rpna.com Mon Jun 3 21:24:00 EDT 1996 Date: Mon, 03 Jun 1996 21:17:00 -0400 (EDT) From: "Jonathan S. MASON 610-454-3078" Subject: 96.06.04 Delaware Valley Modeling meeting To: CHEMISTRY@ccl.osc.edu ======================================================================== Final Announcement for Upcoming DVM Meeting Title: Practical Applications of Ab Initio Calculations Speakers: Bill Glauser, Schrodinger, Inc. Ken Merz, Pennsylvania Stae University Location: Rhone-Poulenc Rorer Collegeville, PA Date: Tuesday, June 4, 1996 Time: 6:30 PM --------------------------------------------------------------- Directions to Rhone-Poulenc Rorer (Collegeville): >From PA Turnpike (I76 or I276) at King of Prussia/Valley Forge exit (Exit 24 on both I76 and I276; Exit 26B on Schuylkill Expressway) take Route 202 South (towards West Chester) about 1/2 mile to the Route 422 West exit. Take Route 422 West to Collegeville/Phoenixville Exit (after Oaks). At the end of exit ramp, bear Right on Route 29 North. Proceed to next traffic light and turn Right on Arcola Road. RPR entrance is 1/4 mile on Left. After security cabin, follow road (keeping right) to main parking lot - the barn is on the right. __ M. Dominic Ryan (610)-270-6529 SmithKline Beecham Pharmaceuticals Internet: ryanmd@mms.sbphrd.com King of Prussia, PA [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-chemistry@osc.edu Thu May 2 15:02:00 EDT 1996 From: heather@xhost1.tripos.com (Heather Hunter) To: chemistry@osc.edu Subject: 96.06.05 Chemical Discovery On Your PC (Chicago) See annoncement at 96.06.19 Chemical Discovery On Your PC (RedwoodCy) [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-chemistry@osc.edu Fri May 10 06:46:00 EDT 1996 From: "modesto" Message-Id: <9605101235.ZM1014@luz.bq.ub.es> Date: Fri, 10 May 1996 12:35:09 -0700 To: chemistry@osc.edu Subject: 96.06.16 Molecular Modeling of Solvation in Biochem. Systems INTERNATIONAL WORKSHOP MOLECULAR MODELING OF SOLVATION IN BIOCHEMICAL SYSTEMS Barcelona, 16-18 June 1996 *************************************************************************** *************************************************************************** The workshop will be held in Barcelona from the 16th-18th of June. The workshop is sponsored by the Catalonian Network of Theoretical Chemists, with the support of the Catalonian Network of Molecular Modelers and the University of Barcelona (among others). The congress is dedicated to Prof. Joan Bertran on his 65th birthday. You will find enclosed the second draft of the scientific programme, and additional information on the workshop. Our aim is to have an informal, relaxed atmosphere in order to facilitate the scientific discussion. Indeed, you can also take this opportunity to enjoy Barcelona, which has many attractive places which you might choose to visit. *************************************************************************** *************************************************************************** ORGANIZING COMMITTEE Dr. Modesto Orozco Dept. Bioquimica i Biologia Molecular Fac. Quimica, Univ. Barcelona Marti i Franques 1, 08028 Barcelona Phone: + 34 3 402 1719 FAX: + 34 3 402 1219 e-mail: modesto@luz.bq.ub.es Dr. F.J. Luque Dept. Farmacia, Unitat Fisicoquimica Fac. Farmacia, Univ. Barcelona Av. Diagonal s/n, 08028 Barcelona Phone: + 34 3 402 4556 FAX: + 34 3 402 1886 e-mail: javier@far1.far.ub.es Dr. J. J. Perez Dept. Enginyeria Quimica Escola Tecnica Superior Enginyers Industrials, Univ. Politecnica de Catalunya Av. Diagonal 647, 08028 Barcelona Phone: + 34 3 401 6679 FAX: + 34 3 401 6600 e-mail: upceqt01@ebcesca.es SCIENTIFIC PROGRAMME SUNDAY, June 16. 18:00 Welcome 18:15 Opening Lecture Prof. J. Bertran "Some fundamental questions on the role of solvent in chemical reactions" MONDAY, June 17. 9:00 Prof. J. Gao "Solvent effects in organic chemistry from combined QM/MM simulations" 10:00 Prof. K. Merz "Enzyme solvation of small molecules" 11:00 Coffee-Break 11:30 Prof. M. F. Ruiz Lopez "Hybrid QM-MM methods in the study of chemical and biochemical reactive processes in solution" 12:30 Prof. J. L. Rivail "Hybrid QM-CM treatment of Part of Large Covalent Systems: The local self consistent field approach" 13:30 Lunch 15:30 Prof. F. J. Luque "New semi-classical approaches for the description of solvent effects" 16:30 Dr. A. Klamt "COSMO-RS. A novel view of continuum solvation. Overcoming the severe limitations of the dielectric approximation" 17:30 Coffee-Break 18:00 Prof. J. L. Pascual Ahuir "Molecular Surface and Hydrophobicity" TUESDAY, June 18. 9:00 Prof. J. Tomasi "Electric response properties induced upon solvation" 10:00 Prof. C. J. Cramer "The evolution of SMx models: algorithms and applications" 11:00 Coffee-Break 11:30 Prof. F. J. Olivares del Valle "ASEP: a new approximation for the study of solvent effects on the electronic properties of solutes" 12:30 Lunch 15:00 Prof. M. Orozco "The effect of solvent in molecular recognition of biochemical systems" 16:00 Dr. J. Tirado-Rives "Simulation Studies of the Effect of Temperature and Urea on the Solvation of Proteins during Unfolding" 17:00 Coffee-Break 17:30 Prof. J. A. Padro "Molecular dynamics simulations of ions in solution" 18:30 Closing remarks LOCATION Sessions will be done at the "Aula Capilla" in the "Escola Tecnica Superior d'Enginyers Industrials" on the University Campus of Barcelona (Av. Diagonal 647). LANGUAGE The conference language is English. No translation services are available. ACCOMODATION (Non-speakers) Participans are expected to arrange their accomodation. Few hotels with reduced fares which are close to conference room are listed below, but many other hotels exist near the university area. Participans shoud contact directy to the hotel. 1) Hotel Rallye (***) Av. Travesera de les Corts,150 08028 Les Corts (Barcelona) Phone: + 34 3 339 90 50 Fax: + 34 3 411 07 90 Orientate Price: 11.500 pesetas/day 2) Hotel Alguer (**) Pasage Pedro Rodriguez 20 08028 Les Corts (Barcelona) Phone: + 34 3 334 60 50 Fax: + 34 3 333 83 65 Orientate Price: 6000 pesetas/day 3) Col.logis Majors Penyafort-Montserrat-Llull Avinguda Diagonal,643 08028 Les Corts (Barcelona) Phone: + 34 3 330 87 11 Fax: + 34 3 330 87 11 Orientate Price: 5000 pesetas/day FARE Non speakers participans are request to pay 12.000 spanish pesetas (6.000 pesetas for participians under 30) to help us to cover the workshop expenses. Payment: Bank draft payable in Spain (spanish pesetas) made out to "Workshop on molecular solvation-Universitat de Barcelona" Company or personal checks will not be accepted WEATHER Just perfect: warm-hot, sunny and calm. You will be able to take a bath or swim in the "Mare Nostrum". Don't forget your sunglasses. SPONSORS The Organizing Committee acknowledges financial support from: Catalonian Network of Theoretical Chemists Catalonian Network of Molecular Modeling Universitat de Barcelona Universitat Politecnica de Catalunya MAILING ADDRESS Dr. Modesto Orozco Departament de Bioquimica i Biologia Molecular Facultat de Quimica Universitat de Barcelona Marti i Franques 1 Barcelona 08028 Spain REGISTRATION Fill the attached form, and return it by E-mail. It will be effective when the payment arrives ________________________________________________________________________________ ________________________________________________________________________________ Please complete in BLOCK CAPITALS: ********************************************************************* Last Name: First Name: Position: Organization: Address: City and Postal Code: Country: Phone: Fax: e-mail: ****************************************************************** [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From root@iris203.msi.com Wed May 29 22:39:00 EDT 1996 Message-Id: <9605300239.AA03024@iris203.msi.com> Date: Wed, 29 May 96 From: mweitz@msi.com (Mike Weitz, MSI) Subject: 96.06.07 Macromolecular X-ray Crystallography Seminars To: jkl@osc.edu ================================================================== Molecular Simulations Inc. & Silicon Graphics Present Macromolecular X-ray Crystallography From Map to Model For more info see: 96.06.11 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-chemistry@osc.edu Tue May 7 15:20:00 EDT 1996 Date: Tue, 7 May 1996 15:18:36 -0400 (EDT) From: Marcella Madrid To: chemistry@osc.edu Subject: 96.06.09 Sequence Analysis workshops -- PSC NUCLEIC ACID AND PROTEIN SEQUENCE ANALYSIS WORKSHOPS FOR BIOMEDICAL RESEARCHERS PITTSBURGH SUPERCOMPUTING CENTER Biomedical Workshops offered by the Pittsburgh Supercomputing Center typically consist of theoretical lectures taught by leaders in the respective scientific discipline, and extensive hands-on computer sessions. During the computer sessions, participants are able to work on the examples provided or on their own experimental data. Attendance is limited to 20 participants to allow one-on-one instruction and encourage scientific interactions and discussions. Researchers nationwide are invited to apply. For additional information, please refer to http://www.psc.edu/biomed/workshops.html CONTACT INFORMATION: Nancy Blankenstein, Biomedical Program Assistant, (412)268-4960, blankens@psc.edu The following two Sequence Analysis workshops will be offered this summer: *********NUCLEIC ACID AND PROTEIN SEQUENCE ANALYSIS: June 9-14.************** Emphasis will be on alignment of and pattern extraction from multiple sequences. Topics to be discussed include Comparing and aligning sequences Identifying informative patterns in a set of sequences Using extracted informative patterns to identify related sequences. Leaders are: Dr. Gary Churchill, Cornell University; Dr. Michael Gribskov, San Diego Supercomputer Center and Dr. Hugh B. Nicholas Jr., Pittsburgh Supercomputing Center. Financial Information: A limited number of grants to cover travel and/or hotel accommodations are available for U.S. academic participants. ALL PARTICIPANTS ARE REQUIRED TO PAY A $135 REGISTRATION FEE UPON ACCEPTANCE INTO THE WORKSHOP. Complimentary breakfast and lunches will be provided. APPLICATION DEADLINE: May 17, 1996. ********** PITTSBURGH SUPERCOMPUTING CENTER WORKSHOPS FOR BIOMEDICAL RESEARCHERS APPLICATION Workshop I am interested in attending:_______________________________________ Name: ______________________________________________________________ Affiliation: ______________________________________________________________ Address: ______________________________________________________________ (Business) ______________________________________________________________ ______________________________________________________________ (Home) ______________________________________________________________ Telephone: ____________________________ ____________________________ (Business) (Home) *Social Security Number: _______-_____-_______ Citizenship:_________________ Electronic Mail Address:_____________________________________________________ Status: ___Graduate ___Post-doctoral Fellow ___Faculty ___Other (specify) Please indicate specifically any special housing, transportation or dietary arrangements you will need: __________________________________________ How did you learn about this workshop:_______________________________________ REQUIREMENTS: Applicants must submit a completed application form and a cover letter. The letter should describe, in one or two paragraphs, the sequence analysis problems encountered in your research, and how participating in the workshop will enhance this research. Please include a brief statement describing your level of experience with computers. Faculty members, staff and post-docs should provide a curriculum vitae. Graduate students must have a letter of recommendation from a faculty member. Please return all application materials to: Biomedical Workshop Applications Committee Pittsburgh Supercomputing Center 4400 Fifth Avenue, Suite 230C Pittsburgh, PA 15213 Direct inquiries to: Nancy Blankenstein, blankens@psc.edu or 412/268-4960. *Disclosure of Social Security Number is voluntary. PSC does not discriminate on the basis of race, color, religion, sex, age, creed, national or ethnic origin, or handicap. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Thu Jan 18 18:05:00 EST 1996 Date: Thu, 18 Jan 96 14:28:58 EST From: trohals@Picard.ml.wpafb.af.mil (Steven . Trohalaki MLPJ LAI) To: CHEMISTRY@infomeister.osc.edu Subject: 96.06.09 28th CENTRAL REGIONAL ACS Meeting Final Call for Papers for the 28th CENTRAL REGIONAL MEETING ***Chemistry in the 90's and Beyond*** June 9 - 12, 1996 Dayton Convention Center, Dayton, Ohio Chemists, chemical engineers, chemistry students, educators, and interested scientists are cordially invited to attend this meeting and to present papers in any of the featured or general areas listed below. More than twenty Symposia and General Sessions, an Exposition, and Special Events are featured in conjunction with the Dayton Bicentennial. ABSTRACTS DUE JANUARY 31, 1996 FEATURED SYMPOSIA - 200 Years of Chemistry in Dayton - Chemistry in Solution - Electronic and Optical Polymers - Halon Thermochemistry and Kinetics - Industrial Chemistry - Interfacing Chemistry and Toxicology - Materials by Design: Nanohybrids, Self-Assembled Films, and Liquid Crystal Polymers - Materials for Aerospace - Metal-Hydrogen Systems - Modeling of Charge Carriers and Transport in Organic Materials - Molecular Modeling of Polymers - Modern Methodologies in Organic Chemistry - Photochemistry and Photophysics - Pre-College Chemical Education - Structure and Dynamics at Fluid Interfaces - Symposium Honoring D.H. Busch - Technology Transfer in Small Business - Undergraduate Symposium GENERAL SESSIONS - Analytical - Inorganic - Biochemistry - Organic - Computers in Chemistry - Physical - Environmental - Polymer PARTIAL LIST OF INVITED SPEAKERS - D. H. Busch - James E. Mark - Leo Paquette - David Campbell - Paul Marshall - Lawrence Pratt - Harvey J. Clewell, III. - Ronald P. Mason - T. V. Rajanbabu - Emanuel Giannelis - Wayne Mattice - Paul Schoen - Mark Gordon - David R. Mattie - Sherwin Singer - Bernie Kirtman - Doug Neckers - Samuel Stupp - Joe Lichtenhan - Geoffry Ozin - Don Truhlar MAIL ABSTRACTS TO: FAX OR EMAIL TITLES ASAP TO PROF. JOHNSON AT: Prof. David Johnson Department of Chemistry Fax: (513) 229-2635 University of Dayton E-Mail: johnson@udavxb.oca.udayton.edu Dayton, OH 45469-2357 OBTAIN ABSTRACT FORMS FROM ACS: - by calling: 1-800-227-5558 (press 9-4-0) - by writing: American Chemical Society 1155 Sixteenth Street, N.W. Washington, D.C. 20036 - via the World-Wide Web: htpp:January 18, 1996/www.acs.org/memgen/meetings/abrqst.htm OTHER MEETING NOTABLES CAREER DEVELOPMENT AND EMPLOYMENT AIDS - Regional Employment Clearing House - Workshops by ACS Career Services - Younger Chemists Committee Career Development Programs SPECIAL EVENTS - Banquet with keynote address by Shuttle Astronaut and Materials Scientist Captain Cady Coleman - Sci-Mix & Evening with Exhibitors - Unveiling of Thomas Midgley Exhibit - ACS Program: Science with a Scientist TOURIST ATTRACTIONS - US Air Force Museum and Imax Theater - Carillon Park Historic Buildings - Oregon District & Courthouse Square - Fort Ancient Indian Mounds - Kings Island Amusement Park EXPOSITION A scientific and educational exposition of equipment, instruments, and publications will be held concurrently with the meeting. Manufacturers, distributors, and publishers wishing to exhibit should contact the exhibits chairman: Dr. Tom Cooper WL/MLPJ, Builing 651 Voice: (513) 255-4555 x-3155 3005 P Street, Suite 1 FAX: (513) 255-1128 WPAFB, OH 45433-7702 e-mail: coopertm@ml.wpafb.af.mil PROGRAM CO-CHAIRS: Prof. David Johnson Dr. Ruth Pachter Department of Chemistry WL/MLPJ, Bldg 651 University of Dayton 3005 P St., Suite 1 Dayton, OH 45469-2357 Wright-Patterson AFB, OH 45433-7702 Voice: (513) 229-2947 Voice: (513) 255-6671 x3158 FAX: (513) 229-2635 FAX: (513) 255-3717 johnson@udavxb.oca.udayton.edu pachterr@ml.wpafb.af.mil [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] Buffers Files Tools Edit Search Help From root@iris203.msi.com Wed May 29 22:39:00 EDT 1996 Message-Id: <9605300239.AA03024@iris203.msi.com> Date: Wed, 29 May 96 From: mweitz@msi.com (Mike Weitz, MSI) Subject: 96.06.11 Macromolecular X-ray Crystallography Seminars To: jkl@osc.edu ================================================================== Molecular Simulations Inc. & Silicon Graphics Present Macromolecular X-ray Crystallography From Map to Model For more info see: 96.06.11 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Thu Mar 28 05:33:00 EST 1996 From: ricart@quimica.urv.es (Josep M. Ricart) Subject: 96.06.10 LARGE SCALE COMPUTATIONS IN CHEMISTRY To: chemistry@osc.edu (Computational Chemistry) Date: Thu, 28 Mar 1996 09:56:54 +0100 (NFT) "LARGE SCALE COMPUTATIONS IN CHEMISTRY: APPLICATIONS TO MATERIAL SCIENCE" 10, 11 and 12 June 1996 Department of Physical Chemistry University of Barcelona Barcelona, Spain The organizing committee of the "6TH INTERNATIONAL CONFERENCE ON THE THEORETICAL ASPECTS OF HETEROGENOUS CATALYSIS", CAT-96, is pleased to announce the above workshop as a satellite of CAT-96. The workshop is organized by the Department of Physical Chemistry of the University of Barcelona and the Department of Chemistry of the Rovira i Virgili University and it is possible thanks to the help of the "Centre de Supercomputacio de Catalunya" (CESCA). The workshop will be held at the Physics Faculty of the University of Barcelona from Monday to Wednesday, June 10-12 1996, immediately following the CAT-96 Tarragona meeting on June 2 to 7. The workshop is addressed to graduate students with a background in quantum chemistry, condensed matter physics, or other areas related to material science. The sessions will consist of a series of talks of about 50 or 20 minutes followed by an open discussion of about 10 minutes. Active participation of the students is highly encouraged. The schedule program for the three days workshop is the following: Monday, 10 0.- Introduction 9:00 P. S. Bagus, University of Barcelona 1.- Theoretical Approaches 9:30 E. J. Baerends, Free University of Amsterdam "An Introduction to DFT" 10:30 Coffee Break 11:00 R. Dovesi, University of Torino "Introduction to Ab Initio Methods for Periodic Systems" 12:00 O. Gropen, University of Tromso "Introduction to Relativistic Quantum Chemistry" 13:00 Lunch 15:00 U. Wahlgren, University of Stockholm "Comparison of DFT and Ab Initio Methods" 16:00 P. S. Bagus, University of Barcelona "New Techniques for Wave Function Analysis" Tuesday, 11 2.- Computational Tools For Large Scale Calculations 9:00 J. Rubio, University of Barcelona "Use of Pseudopotentials" 9:30 A. Marquez, University of Sevilla "Parallel Computation in Chemistry" 10:30 Coffee Break 11:00 R. Dovesi, University of Torino "The Crystal Program For Extended Systems: Hartree-Fock and DFT Schemes with Local Basis Sets" 3.- Visualization Programs 12:00 K. Hermann, Fritz-Haber Institute "Using BALSAC to Build and Analyze Surfaces and Molecules" 13:00 Lunch 15:00 A. Marquez, University of Sevilla "KGNGRAF" 4.- Applications 16:00 K. Hermann, Fritz-Haber Institute "Adsorbate Binding and Reactions at Surfaces" 17:00 Demonstration of BALSAC and KGNGRAF Wednesday, 12 9:00 P. S. Bagus, University of Barcelona "Cluster Models for Surfaces and Solids" 10:00 E. J. Baerends, Free University of Amsterdam "Applications of DFT to Surfaces" 11:00 Coffee Break 11:30 F. Illas, University of Barcelona "Magnetic Coupling in Ionic Solids" 12:00 J. M. Ricart, University of Tarragona "Chemisorption on Oxide Surfaces" 12:30 U. Wahlgren, University of Stockholm "Transition Metal Surfaces" 5.- Summary 13:30 Round Table Registration Information There will be no registration fee. The number of students at the workshop will be limited to about 60 people. Participants have to look for its own accommodation but you can contact us if help and/or advice is needed. Different options for the meals are available in the University campus. Please send this form by fax, mail or e-mail to the following address, Carmen Sousa Departament de Quimica Fisica Universitat de Barcelona Marti i Franques 1 08028 Barcelona (Spain) Phone: 34-3-4021229 Fax: 34-3-4021231 E-mail: carme@hal6000.qf.ub.es Complete in block capitals Last Name: First Name: Position: Organization: Address: City and Postal Code: Country: Phone: Fax: E-mail: ---------------------------------------- [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From morokuma@euch4e.chem.emory.edu Sat Feb 3 14:05:27 1996 Subject: 96.06.10 Emory U. Undergrad Computational Chem. To: chemistry@infomeister.osc.edu Date: Sat, 3 Feb 1996 14:05:19 -0500 (EST) EMORY UNIVERSITY UNDERGRADUATE SUMMER RESEARCH FELLOWSHIP PROGRAM In Computational Chemistry & Physics June 10, 1996-August 16, 1996 Cherry L. Emerson Center For Scientific Computation EMORY UNIVERSITY OBJECTIVE Provide intensive research training in computational chemistry/physics including electronic structures, molecular dynamics and modeling; gain experience using an IBM SP2 supercomputer and IBM RS6000 workstations; all of which, will enhance the student's career development in computational chemistry and physics. Fellows will pursue individual research projects under the direction of faculty members associated with the Center. Lectures, seminars by faculty, and student seminars will supplement the research program. QUALIFICATIONS Completion of junior undergraduate year with a major in chemistry or physics. Criteria used in determining fellowship will include college grades, relevant experience and interest, and letters of recommendation from faculty members. APPLICATION DEADLINE March 31, 1996 STIPEND $3500/10 week program. Up to $300 towards travel expenses is available upon request. HOUSING Double room occupancy is available for approx. $15/night and would be deducted from stipend. To Apply Please Contact: Professor Keiji Morokuma, Director Cherry L. Emerson Center for Scientific Computation Emory University 1515 Pierce Drive Atlanta, Georgia 30322 Phone: (404) 727-2380 Fax: (404) 727-6586 E-mail: CLEC@.euch3g.chem.emory.edu WWW: http://www.chem.emory.edu./summergrad.html Emory University is an equal opportunity/affirmative action employer [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From root@iris203.msi.com Wed May 29 22:39:00 EDT 1996 Message-Id: <9605300239.AA03024@iris203.msi.com> Date: Wed, 29 May 96 From: mweitz@msi.com (Mike Weitz, MSI) Subject: 96.06.11 Macromolecular X-ray Crystallography Seminars Reply-To: seminars@msi.com ================================================================== Molecular Simulations Inc. & Silicon Graphics Present Macromolecular X-ray Crystallography From Map to Model A Worldwide Scientific Seminar Series Accelerate the Structure Determination Process Are delays in structure determination becoming the bottleneck in your research efforts? Crystallographers are under constant pressure to produce rapid results. Macromolecular crystallography software from Molecular Simulations Inc. can help you increase your productivity by providing comprehensive, integrated software tools to bring you from initial map to final model. Technology for Protein Crystallography * See first hand how MSI's Xsight provides the macromolecular crystallographer with a fast, efficient environment in which to perform many of the difficult and tedious tasks associated with macromolecular structure elucidation. * Learn how X-BUILD and X-AUTOFIT can help you speed up the fitting of your electron density maps, and how X-LIGAND can help you automatically fit ligands into maps. * Hear about new developments and applications in your field from MSI's key collaborators. * See MSI's X-ray crystallography software demonstrated on the latest Silicon Graphics workstations. Silicon Graphics Inc. is the leading manufacturer of high-performance visual and enterprise computing systems. Guest Speakers: Professor Wayne Hendrickson, Columbia University (New Jersey site only) "Analysis of Macromolecular Structure from Multi-wavelength Anomalous Diffraction (MAD) Data" Dr. Duncan McRee, Scripps Research Institute (CA sites only) "Density Modification Methods - Clean Up Your MIR" Professor Rod Hubbard, York University (All sites) "Towards Automation of Fitting Electron Density Maps" ------------------------------- Seminar Dates ------------------------------- June 7 Somerset, NJ June 10 San Diego, CA June 11 San Francisco, CA --------------------------------------------------- How to Register or Receive More Information --------------------------------------------------- Complete and fax this registration form today or email to seminars@msi.com. We will fax you a confirmation notice and directions for your seminar. Registration is required, as space is limited. Fax to: Mike Weitz, Molecular Simulations Inc., 619-597-9777 (San Diego, CA) __ I am unable to attend, but I would like to receive more information. __ Please register me for this free seminar. Location (city/date): Name: Title: Company: Address: City: State: Zip: Country: E-mail: Phone: Fax (must provide to receive confirmation): For more information visit our web site at http://www.msi.com, e-mail at seminars@msi.com, or call Mike Weitz at 619-597-9709. ****************** [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-chemistry@osc.edu Thu May 2 15:02:00 EDT 1996 From: heather@xhost1.tripos.com (Heather Hunter) To: chemistry@osc.edu Subject: 96.06.11 Chemical Discovery On Your PC (Boston) See annoncement at 96.06.19 Chemical Discovery On Your PC (RedwoodCy) [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From states@ibc.WUStL.EDU Thu Dec 7 17:43:56 1995 Message-Id: <30C76E28.30B@ibc.wustl.edu> Date: Thu, 07 Dec 1995 16:43:52 -0600 From: "David J. States" Organization: Institute for Biomedical Computing To: chemistry@infomeister.osc.edu Cc: states@ibc.wustl.edu Subject: 96.06.12 Intelligent Systems for Molecular Biology '96 The Fourth International Conference on Computational Biology Intelligent Systems for Molecular Biology '96 June 12-15, 1996 Washington University, St. Louis, Missouri, USA http://ibc.wustl.edu/ismb96 Call For Papers An electronic mailing list can be joined by sending a message to ismb96@ibc.wustl.edu with the word "subscribe" as the body of the message. Key Dates Meeting: June 12-15, 1996 Paper Submissions Papers due: Feb 1, 1996 Replies to authors: Mar 15, 1996 Revised papers due: Apr 1, 1996 Open Poster Submissions Abstracts due: Apr 1, 1996 Tutorial Proposals Full proposals due: March 18, 1996 Replies to authors: April 1, 1996 Draft handouts due: April 15, 1996 Final handouts due: May 13, 1996 Tutorials presented: June 12, 1996 The purpose of the ISMB conference is to disseminate the latest developments in computational molecular biology and biophysics and to stimulate new work on the application of intelligent computational systems to problems in molecular biology. ISMB is a multidisciplinary conference bringing together scientists from computer science, mathematics, statistics, and molecular biology. Its scope extends to any computational method or system supporting a biological task that is algorithmically, cognitively, or conceptually challenging, involves a synthesis of heterogeneous information, or exhibits the emergent properties of an "intelligent system." From a computational perspective, areas of interest include adaptive systems, intelligent experimental control, data modeling, machine learning, artificial intelligence, combinatorics, stochastic optimization, string and graph algorithms, linguistic methods, and parallel computer technologies. Biological areas of interest include molecular structure, genomics, molecular sequence analysis, evolution and phylogenetics, adaptive experimental systems, and molecular biology. Emphasis is placed on the validation of methods using real data sets and on practical application in the biological sciences. The ISMB conference has attracted a large and enthusiastic audience comprising scientists involved in application areas such as artificial intelligence, structural biology, DNA, RNA and protein sequence analysis and structure prediction, genome mapping, gene identification, molecular biology data and knowledge bases, and the modeling of biochemical processes. We are continuing the tradition of soliciting original papers, which will be rigorously refereed and published (by AAAI Press and the MIT Press) in proceedings available at the conference. The conference proceedings are indexed in the Medline database. The previous ISMB meetings were 1993: National Library of Medicine, USA 1994: Stanford University, USA 1995: Cambridge University, UK The four-day conference will feature introductory and advanced tutorials on June 12th and presentations of original refereed papers, posters, and invited talks (June 13-15). There will be special sessions at the conference on "Whole Genomes: Challenges and Implications," and on the "Interconnection of Molecular Biology Databases (MIMBD)." A test suite of raw data will be set aside to evaluate base-calling and gene-finding programs. A job fair and a vendor fair are also being organized. Organizing committee David States (states@ibc.wustl.edu) Terry Gaasterland (gaasterl@mcs.anl.gov) Randall Smith (rsmith@imgen.bcm.tmc.edu) Keynote Speakers Robert Waterston, Washington Univ., St. Louis David Haussler, Univ. of California, Santa Cruz Russell Doolittle, Univ. of California, San Diego Chris Sander, EMBL, Heidelberg Contact address ISMB '96 Institute for Biomedical Computing Washington University School of Medicine 700 South Euclid Avenue St. Louis, MO 63110-1012 USA Phone: (314) 362-2134 FAX: (314) 362-0234 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-chemistry@osc.edu Thu May 2 15:02:00 EDT 1996 From: heather@xhost1.tripos.com (Heather Hunter) To: chemistry@osc.edu Subject: 96.06.12 Chemical Discovery On Your PC (Somerset, NJ) See annoncement at 96.06.19 Chemical Discovery On Your PC (RedwoodCy) [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From huang@mazda.wavefun.com Wed Apr 10 21:37:00 EDT 1996 From: "Wayne Huang" Message-Id: <9604101723.ZM8150@mazda.wavefun.com> Date: Wed, 10 Apr 1996 17:23:47 -0700 Reply-To: huang@wavefun.com To: CHEMISTRY@infomeister.osc.edu, sparlist@mazda.wavefun.com Subject: 96.06.12 Computational Chemistry Workshops Hello all, Workshop time again! We are continuing to offer three-day intensive Computational Chemistry Workshops to our chemistry community. Due to the popular demand on June workshop, I have scheduled a second workshop in June (June 26-28), in addition to the one in June 12-14. Drop me a line at workshop@wavefun.com for a complete brochure. Meanwhile, happy computing! --Wayne Attachment is the information on the workshop and course materials. The complete brochure can be sent via fax/mail upon request. ====================================================================== ------------------------------------ | COMPUTATIONAL CHEMISTRY WORKSHOP | ------------------------------------ Intensive 3-day workshops focus on application of modern electronic structure methods to chemistry. Lectures will describe underlying theory, assess performance of modern electronic structure methods, outline practical strategies for doing calculations, and illustrate results of applications to diverse chemical problems. Laboratories provide hands-on experience using a wide selection experiments, as well as ample time to explore your own chemistry. Visualization and animation will also be presented for both educational demonstration and research presentation. Here are the summary of workshop information: _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ _/ _/ _/ COMPUTATIONAL CHEMSITRY WORKSHOPS _/ _/ _/ _/ Format: 3-day intensive workshop on electronic structure _/ _/ methods and applications, and hands-on molecular _/ _/ modeling laboratory on individual workstations. _/ _/ It will provide: _/ _/ _/ _/ o Concise summary of modern electronic structure _/ _/ methods _/ _/ o Assessment of range and performance of their _/ _/ applications _/ _/ o Hands-on experience in molecular modeling _/ _/ o Graphical Analysis of results _/ _/ o Visualization and animation of structures and _/ _/ reactions _/ _/ _/ _/ Schedule: June Workshop (1): June 12-14, 1996 _/ _/ June Workshop (2): June 26-28, 1996 _/ _/ September Workshop: September 4-6, 1996 _/ _/ November Workshop: November 6-8, 1996 _/ _/ _/ _/ Instructors: Lecture Section - Dr. Warren Hehre _/ _/ Lab Section - Dr. Wayne Huang _/ _/ _/ _/ Location: Wavefunction, Inc. Irvine, California, USA _/ _/ _/ _/ Fee: $1000 (50% off for academics, $500), which _/ _/ includes course registration, five computational _/ _/ textbooks and one animated CD-ROM, all breakfasts _/ _/ and lunches. _/ _/ _/ _/ Textbooks: o "Chemistry with Computation", Warren Hehre & _/ _/ Wayne Huang, 1995. _/ _/ _/ _/ o "A Laboratory Book of Computational Organic _/ _/ Chemistry", Warren Hehere, Alan Shusterman & _/ _/ Wayne Huang, 1996. _/ _/ _/ _/ o "Experiments in Computational Organic Chemistry"_/ _/ Warren Hehre, Lonnie Burke, Alan Shusterman and _/ _/ William Pietro, 1993. _/ _/ _/ _/ o "A Short Course in Modern Electronic Structure _/ _/ Methods", Warren Hehre, 1995. _/ _/ _/ _/ o Educational CD-ROM "SpartanLive - Visualization _/ _/ of Chemical Structures and Reactions", Tom Hehre_/ _/ Lonnie Burke, Wayne Huang & Warren Hehre, 1995. _/ _/ _/ _/ o "Practical Strategies for Electronic Structure _/ _/ Calculations", Warren Hehre, 1995. _/ _/ _/ _/ Information: Workshop WWW: http://www.wavefun.com/workshop.html_/ _/ or contact Wayne Huang for further information _/ _/ including detailed brochure and course curriculum._/ _/ Tel: (714)955-2120 Fax: (714)955-2118 _/ _/ E-mail: workshop@wavefun.com _/ _/ _/ _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Mon Jan 8 17:14:00 EST 1996 Date: Mon, 8 Jan 1996 14:52:03 -0500 From: Daniel Ripoll To: chemistry@infomeister.osc.edu Subject: 96.06.17 Symposium on Protein Folding International Symposium on THEORETICAL AND EXPERIMENTAL ASPECTS OF PROTEIN FOLDING June 17 - 21, 1996 Universidad Nacional de San Luis, San Luis - Argentina Organizing Committee Scheraga, H.A. (Cornell) Skolnick, J. (California) Vila, J. (San Luis) Ripoll, D. (Cornell) Ciuffo, G. (San Luis) Alessandrini, J. (La Plata) Benegas, J. (San Luis) San Luis, December 1995 Dear Colleague: This is our second announcement with information about the International Symposium on Theoretical and Experimental Aspects of Protein Folding to be held in San Luis, Argentina, during June 17-21, 1996. We have already received an important number of contributions indicating that the Symposium has raised great interest in the Biophysical Chemistry community. Posters sessions will be an important means for attendees to share ideas and techniques. We encourage you to submit a manuscript by the deadline of April 15, 1996. The registration fee has been fixed at U$ 350 for participants and accompanying persons. This includes lodging and meals at the international Hotel Potrero de Los Funes during the Symposium. To help us to obtain a better organization, please read carefully the enclosed information. We look forward to meet you in San Luis. Sincerely yours The Organizing Committee _______________________ For Information Contact: Prof. J. Vila Protein Folding - UNSL Instituto de Matematica Aplicada San Luis Ejercito de Los Andes 950 (5700) San Luis - Argentina or through Email to: protein@unsl.edu.ar More detailed information can also be found at our WWW page: http://linux0.unsl.edu.ar/sym/ GENERAL INFORMATION The goal of this Symposium is to provide an objective assessment of our current ability to predict protein three dimensional structure from amino acid sequence. The main subjects to be cover by the invited speakers are: Prediction of Secondary and Tertiary Structure - Empirical Potentials - Multiple Minima Problem - Molecular Dynamics and Molecular Mechanics Simulations - NMR and CD Applications - Structural Basis of Drug Design - Site Directed Mutagenesis. The Symposium is organized by the Universidad Nacional de San Luis on behalf of the International Centre for Genetic Engineering and Biotechnology (ICGEB) Trieste, Italy. Co-sponsoring institutions and agencies are: the Gobierno de La Provincia de San Luis (Argentina), Fundacion Antorchas (Argentina), Consejo Nacional de Investigaciones Cientificas y Tecnicas (CONICET), Instituto de Matematica Aplicada San Luis (IMASL), International Union for Pure and Applied Chemistry (IUPAC). At his time is under consideration the co-sponsorships of the Third World Academy of Sciences (TWAS) and of the International Union for Pure and Applied Biophysics (IUPAB). "IUPAC sponsorship implies that entry visas will be granted to all bona fide chemists provided application is made not less than three months in advance. If a visa is not granted one month before the meeting, the IUPAC Secretariat should be notified without delay by the applicant". GUEST SPEAKERS Cohen, F.E., University of California at San Francisco -USA `Protein Structure Prediction: Prions and Parasitic Disease' Dill, K. A., University of California at San Francisco-USA `A Simple Model Perspective on Protein Folding' Erijman, L., Instituto de Investigaciones en Ingenieria Genetica y Biologia Molecular CONICET-ARGENTINA (*) Ermacora, M., Instituto de Quimica y Fisico-Quimica Biologicas CONICET-ARGENTINA `Mapping the Structure of Protein Nonnative States Using Reactive Oxygen Species as a Probe' Fersht, A., University of Cambridge- ENGLAND (*) Go, N., Faculty of Science, Kyoto University- JAPAN `Harmonic and Anharmonic Aspects of Conformational Dynamics of Native Protein' Grigera, R., Instituto de Fisica de Liquidos y Sistemas Biologicos CONICET-ARGENTINA `Electrical Interactions in Proteins and the Folding Process' Kidera, A., Biomolecular Engineering Research Institute - JAPAN `Enhanced Conformational Sampling in Monte Carlo and Molecular Dynamics Simulations: Applications of Multicanonical (entropy sampling) algorithm' Liwo, A., University of Gdansk - POLAND `A Knowledge-Based United-Residue Force Field for Off-Lattice Calculations of Protein - Structure that Recognizes Native Folds' Maigret, B., University of Nancy - FRANCE `Computer Modeling of G Protein-Coupled Receptors: Promises and Drawbacks' Montelione, G., Rutgers University - USA `Dynamics in Protein-Protein Complexes' Sander, C., European Molecular Biology Laboratory - GERMANY `From Genome Sequence to Protein Function' Scheraga, H.A., Cornell University - USA `Approaches to the Multiple-Minima Problem in Global Optimization' Skolnick, J., Scripps Research Institute - USA `Design Principles of Globular Proteins' Sussman, J.L., Weizmann Institute of Science - ISRAEL and Protein Data Bank, Brookhaven National Laboratory - USA `AChE in 3D: New Mysteries Revealed from the Crystal Structure' Vasquez, M., Protein Design Laboratory - USA `Monte Carlo Methods for Peptides and Protein Modeling' Warshel, A., University of Southern California - USA `On the Relationship Between Folding Energy and Enzyme Catalysis' Wodak, S., Universite Libre de Bruxelles - BELGIUM `The Role of Local Interactions in Protein Structure Prediction and Protein Folding' Wuthrich, K., Swiss Federal Institute of Technology, Zurich - SWITZERLAND `NMR studies of the chaperone DnaJ(2-108): Implications for the action of the Hsp70 chaperone machine' REGISTRATION FORM (You can submit your application via Email to: protein@unsl.edu.ar) Deadline for applications: March 15, 1996. International Symposium on Theoretical and Experimental Aspects of Protein Folding June 17 - 21, 1996 Universidad Nacional de San Luis, Argentina Last Name First Name Agency/Institution Street Address City State Zip/Postal Code Country Telephone Fax E-mail Address A limited number of fellowships will be available for young participants from Latin American countries to cover lodging and meals at the International Hotel Potrero de Los Funes during the Symposium. Request of Fellowship : Yes / No . If affirmative, please submit also a detailed Curriculum Vitae (in English). [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-chemistry@osc.edu Thu May 2 15:02:00 EDT 1996 From: heather@xhost1.tripos.com (Heather Hunter) To: chemistry@osc.edu Subject: 96.06.18 Chemical Discovery On Your PC (LaJolla) See annoncement at 96.06.19 Chemical Discovery On Your PC (RedwoodCy) [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-chemistry@osc.edu Thu May 2 15:02:00 EDT 1996 From: heather@xhost1.tripos.com (Heather Hunter) To: chemistry@osc.edu Subject: 96.06.19 Chemical Discovery On Your PC (RedwoodCy) You are invited to a FREE half-day workshop on computational applications for chemical discovery with the new integrated Alchemy 2000 chemical discovery system. Learn how you can use your current chemistry software with this new, advanced system for chemical research. Discover new personal computing technologies for: % chemical property prediction % molecular structure analysis % accurate energy calculations % advanced graphics Alchemy 2000Us optional add-on modules for special applications such as QSAR, polymer prediction, protein analysis and LogP will be discussed with examples and demonstrations. Register now for the Alchemy 2000 Preview! Location In the United States Chicago, IL June 5 Boston, MA June 11 Somerset, NJ June 12 LaJolla, CA June 18 Redwood City, CA June 19 In Europe: Manchester, London, Frankfurt, Basel, and Paris. For more information, please contact mcain@tripos.com Register now for the Alchemy 2000 Preview! Name Affiliation Address City State Zip Tel Fax Email Indicate which preview session you will attend: Location Date DEADLINE IS ONE WEEK PRIOR TO YOUR CHOICE OF PREVIEW DATE Call, fax, or email us to register or find out more. Refreshments and additional application materials will be provided. Tel 1-800-323-2960, Ext. 3242 email mcain@tripos.com Web Tripos Home Page Fax Tripos, Inc. 314-647-9241 URL: http://www.webcom.com/~tripos2/ [Support, Events, Alchemy 2000 Tour) Confirmation and location details will be sent upon receipt of your registration. Thank you. Heather Hunter [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-mol-diversity@LISTSERV.ARIZONA.EDU Sun Mar 17 13:11:00 EST 1996 Date: Sun, 17 Mar 1996 12:56:54 EST From: Wendy Warr Subject: 96.06.19 Combinatorial Chemistry and Automation - IBC Conference To: COMBINATORIAL CHEMISTRY AND AUTOMATION: APPLICATIONS FOR ACCELERATED DRUG DISCOVERY June 19-21, 1996, Hotel Intercontinental, Geneva, Switzerland Contact Caroline Elliott, IBC UK Conferences, Gilmoora House, 57-61 Mortimer Street, London W1N 8JX, England, tel. +44 (0) 171 637 4383 fax +44 (0) 171 631 3214, e-0mail caroline_elliott@ibcuklon.ccmail.compuserve.com [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-chemistry@osc.edu Tue Feb 13 15:34:29 1996 Date: Tue, 13 Feb 1996 19:25:08 GMT To: CHEMISTRY@osc.edu From: h.rzepa@ic.ac.uk (Rzepa, Henry) Subject: 96.06.24 ECHET96: Electronic Conf Heterocyc Chem _______________________________________________________________________________ COMBINATORIAL CHEMISTRY ECHET-96 (Electronic Conference on Heterocyclic Chemistry 1996) _______________________________________________________________________________ A special discussion on COMBINATORIAL CHEMISTRY will be taking place in the context of the 1996 Electronic Conference on Heterocyclic Chemistry. The meeting is an international conference sponsored jointly by the ISHC (International Society for Heterocyclic Chemistry) and the Royal Society of Heterocyclic Chemistry. It will take place from June 24-July 22, 1996, and will be conducted on the WWW (world wide web) and by E-mail. Although the discussion will center mostly around synthetic methodology, we believe it is an excellent forum to discuss computational approaches as well, particularly related to the issues of molecular diversity, lib- rary design and compound selection. The URL for the conference is: http://www.ch.ic.ac.uk/ectoc/echet96/ and for the symposium on combinatorial chemistry: http://www.ch.ic.ac.uk/ectoc/echet96/sym04/ We have been kindly asked by Dr. James Snyder, the Scientific Editor of ECHET-96, to moderate this discussion. Your participation is most well- come. ===================================================== ECHET96: Electronic Conference on Heterocyclic Chemistry. An Electronic conference for discussing Heterocyclic Chemistry will be held from 24 June - 22 July 1996, Both the World-Wide Web and electronic mail will serve as delivery mechanisms. The meeting is a joint collaboration between the International Society for Heterocyclic Chemistry and the Royal Society of Chemistry Perkin Division Heterocyclic Group. The latter two groups normally organize an international conference every two years. In 1996, it was decided to sponsor an electronic conference in the alternate year between face-to-face meetings, following the success of the ECTOC (Electronic Trends in Organic Chemistry) conference last June. We suspect you will find this format both chemically compelling and surprisingly easy to use. Perhaps, collaborations that result from participating in ECHET96 can be followed up at the face-to-face 1997 meeting! With the exception that reported work is expected to have some relationship to heterocyclic chemistry, no limitations are placed on the scientific content of accepted papers. For example, we anticipate contributions from synthesis, combinatorial and medicinal chemistries, organometallics, spectroscopy, structure elucidation, computational chemistry and combinations of these topics. In a continuation of the ECTOC spirit, a "best-poster" prize will be awarded. Please encourage graduate students and all co-workers to contribute to this conference in order to make it a success we can build on. Keynote Plenary Contributions will include work from the following Research Groups: 1. Clayton Heathcock (Berkeley) 2. Philip Magnus (Texas at Austin) 3. Ken Houk (UCLA) 4. Victor Snieckus (Guelph-Waterloo) 5. Hisashi Yamamoto (Tohoku) 6. Eiichi Nakamura (Tokyo) 7. Daniel Comins (North Carolina) 8. Laurence Harwood (Reading) 9. Donald Craig (Imperial College) 10. Reinhard Neier (Neuchatel) 11. James Coxon (Canterbury, NZ) ECHET96 will continue the innovative style introduced with ECTOC-1 in offering a low cost and near-instant mechanism for discussing chemistry, with features such as full color structure diagrams, "clickable" or editable reaction schemes, rotatable 3D molecular images, index searches of conference proceedings, contributed discussions by participants, a conference "molecular hyperglossary", up to date access statistics for articles, photographs submitted by participants and a prize for the "best poster". We are inviting you to consider contributing an article or poster to this event. The deadline for submitting an abstract is April 26th. Further details can be obtained using any of the following procedures; 1. Connecting to the following World-Wide Web location; http://www.ch.ic.ac.uk/ectoc/echet96/ We hope to have an American mirror up shortly 2. Sending an electronic mail message to listserver@ic.ac.uk containing the single line (no signatures please) info echet96 3. Subscribing to the electronic mail list by sending a message to listserver@ic.ac.uk containing the single line (no signatures please); subscribe echet96 your name During the conference period of 24 June to 22 July 1966, postings to this forum will primarily involve dialog around the papers (Q's, A's, comments). Outside the conference period, we expect postings to be restricted to information about the event only. Discussion will be by e-mail (we find this works best across a range of time zones) by posting messages to echet96@ic.ac.uk At the end of the conference, we anticipate a CD-ROM will be produced that incorporates articles and posters, electronic discussions around them and other useful materials. (See, however, the ECHET96 home page for information directed to authors who do not choose to leave a permanent record.) The first CD of this type which captures the ECTOC experience will be available shortly. Please connect to http://www.ch.ic.ac.uk/ectoc/ for details on how to acquire the disk. We invite you to take part either as a presenter or a socractic participant in this new and evolving format. In either case, we look forward to having you join us on this "off-year" Heterocyclic Conference. Henry Rzepa; Jim Snyder; Ray Jones, Chris Moody and Albert Padwa Executive Committee of ECHET96 Dr Henry Rzepa, Dept. Chemistry, Imperial College, LONDON SW7 2AY; rzepa@ic.ac.uk; Tel (44) 171 594 5774; Fax: (44) 171 594 5804. URL: http://www.ch.ic.ac.uk/rzepa/ [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Fri Jan 12 12:39:00 EST 1996 Date: Fri, 12 Jan 1996 12:26:20 -0500 Message-Id: <199601121726.MAA04026@infomeister.osc.edu> To: chemistry@ccl.osc.edu From: dbabic@olimp.irb.hr (Darko Babic) Subject: 96.06.24 MATH/CHEM/COMP (Dubrovnik) T h e F i r s t A n n o u n c e m e n t MATH/CHEM/COMP '96 THE ELEVENTH DUBROVNIK INTERNATIONAL COURSE & CONFERENCE ON THE INTERFACES AMONG MATHEMATICS, CHEMISTRY AND COMPUTER SCIENCES June 24-29, 1996, DUBROVNIK, CROATIA will be held under the joint auspices of The Inter-University Center, Dubrovnik, Croatia, The Resource Use Institute, Pitlochry, United Kingdom, The International Society for Mathematical Chemistry, and The International Society for Theoretical Chemistry Physics. SCIENTIFIC COMMITTEE A. T. Balaban (Bucharest) H. Kroto (Brighton) V. Batagelj (Ljubljana) J. Ladik (Erlangen) A. Blumen (Freibug i. Br.) M. H. Lee (Athens, GA) J. Cioslowski (Tallahassee, FL) M. Randic (Des Moines, IA) A. Graovac (Zagreb) N. Trinajstic (Zagreb) E. C. Kirby (Pitlochry) G. X. Viennot (Bordeaux) D. J. Klein (Galveston, TX) T. P. Zivkovic (Zagreb) ORGANIZING COMMITTEE D. Babic (Zagreb) T. Pisanski (Ljubljana) S. D. Bosanac (Zagreb) D. Plavsic (Zagreb) Z. Djakovic (Zagreb) W. A. Seitz (Galveston, TX) A. Graovac (Zagreb) co-dir. D. Svrtan (Zagreb) D. Horvat (Zagreb) D. Veljan (Zagreb) E. C. Kirby (Pitlochry) co-dir. D. Vikic-Topic (Zagreb) T. P. Zivkovic (Zagreb) director SCOPE: Any subject pertinent in an interdisciplinary way to mathematics or computer sciences and chemistry is a legitimate topic. Current re- search in the application of computer modelling, combinatorics, graph theory and topology to any area of chemistry and statistical physics is recommended. The participants willing to deliver introductory co- urse or survey lectures on selected topics to nonspecialists should contact the organizer. SITE: The meeting will take place at the reconstructed building of The Inter-University Center in Dubrovnik. TRANSPORTATION: The city of Dubrovnik could be reached by air as well as by boat or bus from the ports of Rijeka and Split. For all questions concerning the accomodation and transportation, please contact Darko Babic, the secretary of the MCC '96. REGISTRATION FORM The enclosed registration form and abstract (which should and ABSTRACT: not exceed one typewritten page) should be received by the organizer before the February 29, 1996. PROCEEDINGS: All participants are invited to submit papers which are expect- ed to be published as a special issue of Croatica Chemica Acta. The participants unable to attend the meeting are invited to send their manuscripts to the organizer by mail. REGISTRATION FEE: The registration fee is USD 150, and for students USD 30. The fee is payable at latest upon the registration in Dubrovnik. Personal checks should be payable to Tomislav Zivkovic, MATH/CHEM/COMP '96. CORRESPONDENCE: All correspondence concerning the meeting should be addres- sed to the secretary of the Conference: Darko Babic Institute "Rudjer Boskovic" HR-10001 Zagreb, P.O.B. 1016 Croatia E-mail: dbabic@olimp.irb.hr, dbabic@faust.irb.hr phone: (+385)-(1)-4561-013 fax: (+385)-(1)-425-497 =========================================================================== Please, send to the organizer till February 29, 1996! REGISTRATION FORM MATH/CHEM/COMP '96 THE ELEVENTH DUBROVNIK INTERNATIONAL COURSE & CONFERENCE ON THE INTERFACES AMONG MATHEMATICS, CHEMISTRY AND COMPUTER SCIENCES June 24-29, 1996, DUBROVNIK, CROATIA Name: ______________________________________________________ Accompanying persons: ______________________________________ Institution: _______________________________________________ Mailing address: ___________________________________________ Phone: ____________________ Fax: __________________________ E-mail: ____________________________________________________ ( ) I am interested in attending the MATH/CHEM/COMP '96. ( ) I enclose the Abstract. ( ) Keep my name on your mailing list. ( ) I am unable to attend, but I will send a manucript. ( ) I am a student. ( ) Please, reserve me 1-bed / 2-bed room in a hotel for the period: ________________________________________________________ ( ) Please, reserve me an airplane ticket from Zagreb to Dubrovnik and back. Other wishes regarding air or other means of trans- portation: ____________________________________________________ _______________________________________________________________ ============================================================================= [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From huang@mazda.wavefun.com Wed Apr 10 21:37:00 EDT 1996 From: "Wayne Huang" Message-Id: <9604101723.ZM8150@mazda.wavefun.com> Date: Wed, 10 Apr 1996 17:23:47 -0700 Reply-To: huang@wavefun.com To: CHEMISTRY@infomeister.osc.edu, sparlist@mazda.wavefun.com Subject: 96.06.26 Computational Chemistry Workshops Hello all, Workshop time again! We are continuing to offer three-day intensive Computational Chemistry Workshops to our chemistry community. Due to the popular demand on June workshop, I have scheduled a second workshop in June (June 26-28), in addition to the one in June 12-14. Drop me a line at workshop@wavefun.com for a complete brochure. Meanwhile, happy computing! --Wayne Attachment is the information on the workshop and course materials. The complete brochure can be sent via fax/mail upon request. ====================================================================== ------------------------------------ | COMPUTATIONAL CHEMISTRY WORKSHOP | ------------------------------------ Intensive 3-day workshops focus on application of modern electronic structure methods to chemistry. Lectures will describe underlying theory, assess performance of modern electronic structure methods, outline practical strategies for doing calculations, and illustrate results of applications to diverse chemical problems. Laboratories provide hands-on experience using a wide selection experiments, as well as ample time to explore your own chemistry. Visualization and animation will also be presented for both educational demonstration and research presentation. Here are the summary of workshop information: _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ _/ _/ _/ COMPUTATIONAL CHEMSITRY WORKSHOPS _/ _/ _/ _/ Format: 3-day intensive workshop on electronic structure _/ _/ methods and applications, and hands-on molecular _/ _/ modeling laboratory on individual workstations. _/ _/ It will provide: _/ _/ _/ _/ o Concise summary of modern electronic structure _/ _/ methods _/ _/ o Assessment of range and performance of their _/ _/ applications _/ _/ o Hands-on experience in molecular modeling _/ _/ o Graphical Analysis of results _/ _/ o Visualization and animation of structures and _/ _/ reactions _/ _/ _/ _/ Schedule: June Workshop (1): June 12-14, 1996 _/ _/ June Workshop (2): June 26-28, 1996 _/ _/ September Workshop: September 4-6, 1996 _/ _/ November Workshop: November 6-8, 1996 _/ _/ _/ _/ Instructors: Lecture Section - Dr. Warren Hehre _/ _/ Lab Section - Dr. Wayne Huang _/ _/ _/ _/ Location: Wavefunction, Inc. Irvine, California, USA _/ _/ _/ _/ Fee: $1000 (50% off for academics, $500), which _/ _/ includes course registration, five computational _/ _/ textbooks and one animated CD-ROM, all breakfasts _/ _/ and lunches. _/ _/ _/ _/ Textbooks: o "Chemistry with Computation", Warren Hehre & _/ _/ Wayne Huang, 1995. _/ _/ _/ _/ o "A Laboratory Book of Computational Organic _/ _/ Chemistry", Warren Hehere, Alan Shusterman & _/ _/ Wayne Huang, 1996. _/ _/ _/ _/ o "Experiments in Computational Organic Chemistry"_/ _/ Warren Hehre, Lonnie Burke, Alan Shusterman and _/ _/ William Pietro, 1993. _/ _/ _/ _/ o "A Short Course in Modern Electronic Structure _/ _/ Methods", Warren Hehre, 1995. _/ _/ _/ _/ o Educational CD-ROM "SpartanLive - Visualization _/ _/ of Chemical Structures and Reactions", Tom Hehre_/ _/ Lonnie Burke, Wayne Huang & Warren Hehre, 1995. _/ _/ _/ _/ o "Practical Strategies for Electronic Structure _/ _/ Calculations", Warren Hehre, 1995. _/ _/ _/ _/ Information: Workshop WWW: http://www.wavefun.com/workshop.html_/ _/ or contact Wayne Huang for further information _/ _/ including detailed brochure and course curriculum._/ _/ Tel: (714)955-2120 Fax: (714)955-2118 _/ _/ E-mail: workshop@wavefun.com _/ _/ _/ _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From posting@omnibus.ce.psu.edu Mon Apr 8 10:12:00 EDT 1996 Date: 8 Apr 1996 10:10:57 -0400 From: "posting" Subject: 96.06.30 Resonance Ionization Spectroscopy (RIS-96) To: CHEMISTRY-REQUEST@CCL.OSC.EDU RIS-96: Resonance Ionization Spectroscopy & Its Applications June 30-July 5, 1996 The Penn State Scanticon Conference Center Hotel State College, Pennsylvania, USA Visit Penn State's RIS 96 conference website: http://www.cde.psu.edu/C&I/RIS96.html a continuing and distance education service of the Eberly College of Science General Information We have received a very positive response from interested delegates from around the world to the First Circular--sent out at the beginning of September, 1995--and the Second Circular--sent out at the beginning of January, 1996. A preliminary conference program has now been drawn up, and we would like to ask you to register for the symposium. Should you wish to participate in the conference, please follow the registration instuctions below. Aproximately 110 papers will be presented at this year's symposium, in both oral and poster format. Shortly, we will be posting the complete conference schedule, including paper titles and authors. Please return to this site often for the latest information about this year's exciting program. We also encourage you to visit the conference organizer's site at http://nimitz1.chem.psu.edu/RIS96.html. Scientific Program Topics for the symposium are as follows: The Theory of Light Matter Interaction Pico and Femtosecond Spectroscopy Atomic Ionization Spectroscopy Molecular Ionization Spectroscopy Analytical and Environmental Applications Ultra-Sensitive Methods Nuclear Applications Surface and Bulk Analysis Chemical Applications Biological and Medical Applications Atomic, Molecular and Ion Sources Laser Sources New Techniques and Exotic Applications. The scientific program will consist of keynote and invited lectures as well as contributed oral and poster presentations. The following keynote speakers have agreed to speak at RIS#220#96. The titles of some of the presentations are tentative and will be confirmed after the classification of abstracts in April 1996: An Ultrafast Look at Cluster Ionization A. Welford Castleman, Jr., USA Laser Techniques for Art Conversion Costas Fotakis, Greece Ultra-Short Pulsed Laser Spectroscopy Gerard Mourou, USA Atom Interferometers and Atomic Coherence David Pritchard, USA Coherent Control of Chemical Processing Using Lasers Moshe Shapiro, Israel Quantum Optics of Single Atoms Herbert Walther, Germany Awards Two awards mentioned in the First Circular will be given at the conference. The RIS Research Award for a Graduate Student will be awarded to the graduate student judged to have performed the best research work in RIS presented at RIS#220#96. Students must be nominated by their professor and the work must be presented at RIS#220#96. The RIS Poster Award will be awarded to the researcher or group of researchers presenting the most outstanding RIS research and development work in a poster session at RIS#220#96. Posters will be judged during the conference. The deadline for nominations is June 1, 1996. Further details are available on request. For More Information To receive a brochure with registration materials, nationwide, call 1-800-PSU-TODAY (1-800-778-8632), or send us an e-mail with your name, address, phone number, fax number, and Internet address to ConferenceInfo1@cde.psu.edu--Please be sure to reference RIS-96 in all correspondence. About program content: Sabrina Glasgow, Conference Secretary Department of Chemistry The Pennsylvania State University 184 Materials Research Building University Park PA 16802-7003 Phone: (814) 865-0200 Fax: (814) 863-0618 Internet: scg4@psuvm.psu.edu URL: http://nimitz1.chem.psu.edu/RIS96.html About conference attendance: Judy Hall, Conference Planner The Pennsylvania State University 225 Penn State Scanticon University Park PA 16802-7002 Phone: (814) 863-5130 Fax: (814) 863-5190 Internet: ConferenceInfo1@cde.psu.edu [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-mol-diversity@LISTSERV.ARIZONA.EDU Tue Apr 23 11:02:00 EDT 1996 Date: Tue, 23 Apr 1996 07:54:09 -0700 From: Zhan Zhao Subject: 96.07.07 Gordon Conference - Biocatalysis To: MOL-DIVERSITY@LISTSERV.ARIZONA.EDU ============================================== Gordon Research Conference B I O C A T A L Y S I S Kimbal Union Academy * Meriden, NH, USA * 7-12 July 1996 ============================================== http://w3.argotech.com/argotech/biocatalysis I have been informed that you are interested in developments and applications of novel chemical and biochemical technologies. In that light, I am writing to let you know of the details of this year's Gordon Research Conference on Biocatalysis. The Conference will be held 7-12 July 1996 at Kimbal Union Academy in Meriden, New Hampshire, USA. The Conference brings together an interdisciplinary group of biologists, chemists, and engineers for a full week of intense discussion and examination of the frontiers of Biocatalysis. Romas and I welcome your application for participation in year's conference. Also, we would be grateful if you would forward a copy of this message to people that you think might be interested in attending. The subject of the Biocatalysis Conference is synthetically useful reactions and processes catalyzed by enzymes or whole cells. We will address three main themes: new uses of existing enzymes (e.g., lipases, oxidases, and aldolases); discovery of new enzymes (e.g., epoxide hydrolases, P-450 hydroxylases, xynitrilases, thermophilic organisms); and structure and protein engineering of enzymes (e.g., new structures of proteases, transketolase and oxynitrilase, and combinatorial methods versus site-directed mutagenesis). We have assembled a notable group of speakers, discussion leaders, and poster presenters. Attached is a copy of the program. For additional information on the Conference including the most recent update of the program and the poster sessions we suggest that you connect to our World-Wide Web site at the address on the top of this message. If you do not have access to the World-Wide Web or need additional information, please fill in the attached questionnaire, send it to me by e-mail at the address shown below, and we will update you on the Conference on a regular basis. We look forward to receiving your application to the conference. If you have any questions regarding the conference, please do not hesitate to contact us by e-mail, voice, or fax. We hope to see you at Kimbal Union Academy in July. Sincerely, Paul van Eikeren and Romas Kazlauskas, Co-Chairs ================================================== Paul van Eikeren, Co-Chair Vice President, Chemistry Argonaut Technologies Inc. 887 Industrial Road, Suite G San Carlos, CA 94070 USA Voice: +1 415 598 1350 ext. 217 Fax: +1 415 598 1359 pvaneikeren@argotech.com 74260.1024@compuserve.com Romas Kazlauskas, Co-Chair Universitat Stuttgart Institut Technische Biochemie Allmandring 31 70569 Stuttgart Germany Voice: + 49 711 685 3191 Fax: +49 711 685 3196 cjaf@po.uni-stuttgart.de kazlausk@omc.lan.mcgill.ca Attachments: Preliminary Program Information Questionnaire ===================================================== P R O G R A M I N F O R M A T I O N (Updated on 25 March 1996) == Opening Session: * Stanley Roberts (Liverpool, UK) Enzymic Baeyer Villiger Reaction * J. John Holbrook (U. Bristol, UK) Getting the Products Off Enzymes Used in Bulk Chemoenzymic Synthesis == Structure and Engineering of Hydrolases for Organic Synthesis * Sabine L. Flitsch (U. Edinburgh, UK) Design and Synthesis of Enzyme-Cleavable Linkers for Solid Phase Synthesis * Guy G. Dodson (York U., UK) Nucleophilic Attack at the Carbonyl in Hydrolases: The Varying Stereochemistry at the Nucleophile * Franz Effenberger (U. Stuttgart, Germany) New Results on Preparation and Application of Chiral Cyanohydrins * Robert Menard (NRC Biotechnology Research Institute, Canada) Protein Engineering of Cysteine Proteases: From a Better Understanding of Their Function to Redesigning the Catalytic Activity == Molecular Evolution of Subtilisin * Frances Arnold (California Institute of Technology, USA) Directed Evolution of p-Nitrobenzyl Esterase * Marcus Ballinger (Genentech, USA) Subtilisin BPN Variants Designed for Cleavage of Multibasic Substrates Multibasic Substrates * Volker Schellenberger (Genencor, USA) Directed evolution of a Bacillus protease == New Application of Hydrolases * Herbert Waldmann (Karlsruhe, Germany) Bioorganic Synthesis and Biological Signal Transduction * Milton Zmijewski (Lily, Indianapolis, USA) Enzymatic Removal of Protecting Groups in the Synthesis of Pharmaceuticals * Kazuo Achiwa (Shizuoka U.) Lipase-Catalyzes Asymmetric Synthesis of Optically-Active Medicines: New Strategies and their Application == Discovery versus Engineering of New Enzymes * John Arnett (Recombinant Biocatalysis, USA) Enzymes from Thermophilic Microorganisms * Gunter Schneider (Karolinska Institute, Stockholm, Sweden) Toward Tailoring Enzymes for Asymmetric Synthesis: Protein Engineering of Transketolase == Aldolases and Glycosyl Transfer * Eric Toone (Duke University) Pyruvate Aldolases * Vladimir Kren (Czech Academy of Sciences) Enzymatic Glycosylation of Pharmacologically Active Compounds: Multienzymatic Approaches and New Enzymes == New Hydrolases * Roland Furstoss (U. Aix-Marseille, France) Enantioselective Biotransformations with Epoxide Hydrolases * Kenji Soda (Kyoto, Japan) 2-Haloacid Dehalogenases: Their Functions, Structures, and Applications == Oxidations * Aleksey Zaks (Schering-Plough, Union, NJ, USA) Chloroperoxidase * Bernhard Hauer (BASF AG, Ludwigshafen, Germany) Selection of Biocatalysts for the Preparation of Chiral/Chemical Building Blocks * Roger Sheldon (Delft U. Netherlands) Enantioselective Aminolysis and Selective Oxidations Mediated by Chloroperoxidase == Large Scale Industrial Applications * Kevin DiGregorio (Union Carbide, USA) Polyester Hydrolysis * Robert Dicosimo (Dupont, Wilmington, DE, USA) Scale-Up of a Biocatalytic Route to N-Phosphonomethylglycine (Glyphosate) Using Whole Cell Transformants ================================================= Q U E S T I O N A I R E: Please fill-in the requested information and e-mail to pvaneikeren@argotech.com [ ] I am NOT able to access the Biocatalysis Web site on the World Wide Web. [ ] Yes, I would like to be placed on your mailing list to receive regular updates on the Gordon Conference on Biocatalysis. [ ] Yes, I would like to receive an application form to attend the Biocatalysis conference. Please provide the following information: Name: Job Title: Department: Company: Address_1: Address_2: City: State/Province: Postal Code: Country: Voice: Fax: e-mail: [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Tue Jan 16 18:37:00 EST 1996 Date: Tue, 16 Jan 96 15:44 +0200 Message-id: <16010096154407@HUJIVMS> From: To: amber@cgl.ucsf.edu, anneal@chaco.com, c2-l@msi.com, CAChe@pacificu.edu, Subject: 96.07.07 IV World Congress of Theoretically Oriented Chemists WATOC96 The following is taken from the brochure for WATOC '96. Those who wish to receive the brochure should write to watoc96@vms.huji.ac.il ASAP. The registration forms may be filled also on the WATOC server- URL http://www.ch.ic.ac.uk/watoc_israel.html (starting approx. January 16) You may also print the appropriate forms from this text, complete them and mail to the Secretariat. The registration form is at about the middle of the following brochure (~line 500), after "transportation to Jerusalem" and before "complimentary congress tours" ---------------------------------------------------------------------- FOURTH WORLD CONGRESS OF THEORETICALLY ORIENTED CHEMISTS - WATOC '96 JERUSALEM, ISRAEL, JULY 7 - 12, 1996 CALL FOR PAPERS AND REGISTRATION BROCHURE DEADLINE FOR THE SUBMISSION OF ABSTRACTS: MAY 15, 1996 --------------------------------------------------------- INTERNATIONAL SCIENTIFIC COMMITTEE M. Berman, Israel C. Cohen, Switzerland P. Gund, USA P. Hiberty, France J. Michl, USA V. Minkin, Russia E. Osawa, Japan L. Radom, Australia H.F. Schaefer III, USA P.v.R. Schleyer, Germany H. Weinstein, USA NATIONAL ORGANIZING COMMITTEE Y. Apeloig, Technion - Israel Institute of Technology, Haifa Chairman of Program Committee D. Arad, Tel Aviv University D. Gibson, The Hebrew University of Jerusalem A. Goldblum, The Hebrew University of Jerusalem S. Hoz, Bar-Ilan University, Ramat Gan D. Kost, Ben-Gurion University of the Negev, Beer-Sheva S. Lifson, The Weizmann Institute of Science, Rehovot S. Shaik, The Hebrew University of Jerusalem CONGRESS CHAIRMAN Prof. A. Goldblum Dept. of Pharmaceutical Chemistry, School of Pharmacy The Hebrew University of Jerusalem Jerusalem, Israel 91120 Tel: 972 2 758701; Fax: 972 2 410740 E-mail: amiram@vms.huji.ac.il CONGRESS ORGANIZERS AND SECRETARIAT Kenes Organizers of Congresses and Tour Operators Ltd. P.O. Box 50006, Tel Aviv 61500, Israel Tel: 972 3 5140000; Fax: 972 3 5175674 / 5140077 E-mail: watoc@kenes.ccmail.compuserve.com E-mail for Compuserve users: ccmail:watoc@kenes ---------------------------------------------------------------------- LETTER TO PARTICIPANTS Dear Colleague, On behalf of the Local Organizing Committee we take great pleasure in inviting you to join us in Jerusalem in July 1996 for the 4th Congress of the World Association of Theoretically Oriented Chemists. The purpose of the Congress is to bring together scientists interested in the development of various theoretical and computational methods, including molecular modeling, and their application to organic, inorganic, organometallic, biochemical, and biomedical problems. The WATOC Congress also aims to attract experimentalists who may wish to employ computational methods in their research. We and our colleagues in the National Organizing Committee are proud to host this important international meeting, to take place in the unique setting of Jerusalem, spiritual center of the three monotheistic religions. The city has a remarkable blend of the ancient - with its numerous holy and historical sites, and the modern - the beauty and convenience of a new city with the best tourist facilities. Jerusalem offers unforgettable views and visits to world-famous sites: the Western Wall, the Dome of the Rock, the Church of the Holy Sepulchre and Via Dolorosa, as well as many more. This year Jerusalem celebrates its 3000th anniversary which is marked by many special events. We hope that you will join us and take the opportunity to participate in the exciting scientific program, as well as to travel throughout this unique land. A specially-arranged program of tours will enable you to visit archaeological and holy sites throughout Israel, including Christian sites in the Galilee, as well as neighboring Egypt and Jordan. A visit to the Red Sea resort of Eilat offers remarkable coral reefs, water-sports and relaxation and a visit to the Dead Sea (the lowest spot on earth) and Masada is a unique experience. We look forward to welcoming you to a stimulating meeting and wish you an enjoyable stay in Jerusalem and in Israel. Yitzhak Apeloig Amiram Goldblum Chairman of Program Committee Congress Chairman --------------------------------------------------------------------- PRELIMINARY TIMETABLE SUNDAY, JULY 7, 1996 Afternoon: Registration and distribution of Congress material General WATOC Meeting Evening: Informal Welcome Reception MONDAY, JULY 8, 1996 Morning: Opening Ceremony and Award of WATOC Prizes All day: Congress Sessions Evening: Poster Session TUESDAY, JULY 9, 1996 Morning and afternoon: Congress Sessions Late Afternoon and Evening: Tour of Jerusalem and Visit to the Israel Museum WEDNESDAY, JULY 10, 1996 Morning: Congress Sessions Afternoon: Tour of Jerusalem Evening: Poster Session THURSDAY, JULY 11, 1996 All day: Congress Sessions Evening: Banquet (optional) FRIDAY, JULY 12, 1995 Morning: Congress Sessions and Closing Ceremony Afternoon: Optional Post-Congress Tours ------------------------------------------------------------------------ CONGRESS TOPICS Research on all aspects of computational chemistry is appropriate for presentation at the Congress. The Program will consist of Plenary Lectures, Invited Talks, Oral Presentations and Poster Sessions (including an electronic Poster Session). Congress Sessions will be roughly divided according to the three main topics below: * DEVELOPMENT OF THEORETICAL METHODS: AB INITIO, SEMIEMPIRICAL, FORCE FIELDS, DENSITY FUNCTIONAL, PSEUDOPOTENTIALS, VALENCE-BOND, ELECTRON CORRELATION, PERTURBATION THEORY, ETC. * APPLICATIONS IN ORGANIC, INORGANIC, AND ORGANOMETALLIC CHEMISTRY: ELECTRONIC STRUCTURE, REACTION MECHANISMS, CATALYSIS, SOLVENT EFFECTS, PHYSICO-CHEMICAL MEASUREMENTS (NMR, IR, UV, ETC.), MOLECULAR PROPERTIES, FRONTIER ORBITALS, CONFORMATIONAL ANALYSIS, THERMODYNAMICS AND KINETICS, ETC. * BIOCHEMICAL/BIOMEDICINAL THEORY AND APPLICATIONS: PROTEIN STRUCTURE/FUNCTION, ENZYME ACTIVITY AND MECHANISMS, NUCLEIC ACIDS, MEMBRANES, RECEPTOR STRUCTURE/FUNCTION, PROTEIN- DNA INTERACTIONS, CARBOHYDRATES, MOLECULAR DYNAMICS, MONTE- CARLO, QUANTUM MECHANICAL/MOLECULAR MECHANICS CALCULATIONS, SOLVATION, DRUG DESIGN, ETC. PLENARY LECTURERS T. Blundell D. Cremer W. F. van Gunsteren K.N. Houk P. Kollman W. Kutzelnigg K. Morokuma J.A. Pople H. Schwarz S. Shaik W. Thiel F. Weinhold H. Weinstein INVITED SPEAKERS J. Almlof D. Avnir T. Bally M.V. Basilevsky M. Berman F. Bernardi J. Bertran J. Brickmann W.T. Borden C. Cohen T. Clark I.G. Czismadia D.S. Dudis R. Elber G. Frenking J. Gauss J. Gerrat P.M.W. Gill R. Grev W.J. Hehre P.C. Hiberty S. Hoz A. Itai U. Kaldor M. Karni W. Koch D. Kost P. Lam R. Lavery G.H. Loew J.P. Malrieu K. Merz V. Minkin K. Muller S. Nagase E. Osawa S.D. Peyerimhoff A. Pross P. Pyykko L. Radom G. Richards H. Rzepa A. Sali J. Sauer H.F. Schaefer III H.B. Schlegel P.v.R. Schleyer B. Schoichet P. Schwerdtfeger G. Scuseria J. Skolnick R. Sustmann A. Warshel ------------------------------------------------------------- GENERAL INFORMATION An internet site for the Congress is at URL: http://www.ch.ic.ac.uk/watoc_israel.html. Please examine it regularly for updates. VENUE The Holiday Inn Crowne Plaza, Jerusalem 91130, Israel Tel: 972 2 6588888; Fax: 972 2 6514555. DATES Sunday, July 7 - Friday, July 12, 1996. LANGUAGE The official language of the Congress is English. REGISTRATION FEES until April 15, 1996 after April 16, 1996 Participant US$400 US$450 WATOC Member US$370 US$420 Student US$100 US$120 Accompanying Person US$150 US$150 Fees for PARTICIPANTS and STUDENTS include: participation in scientific sessions, Congress program and book of abstracts, invitations to the Congress tours and social events (excluding the Banquet on Thursday, July 11). Fees for ACCOMPANYING PERSONS include: two half-day tours and invitations to the Congress tours (two afternoons) and social events (excluding the Banquet on Thursday, July 11). You may register for the Congress using the enclosed form, or with the appropriate form on the WATOC Internet server. CANCELLATION POLICY Refund of registration fees will be made as follows: Airmail post-marked* before May 15, 1996 - full refund less US$40 (for handling expenses). Airmail post-marked* after May 15 until June 7 - 75% refund. Airmail post-marked* after June 8 - 50% refund. * or faxed, or electronically mailed VISAS Visas are guaranteed to all bona fide scientists. A visa to Israel is not necessary for participants from most countries (e.g., USA, Western Europe), but we suggest that you consult your travel agent. For participants from countries without diplomatic relations with Israel, please write directly to the Secretariat no later than TWO MONTHS prior to the Congress giving the following details: full name, date and place of birth, passport number and date and place of issue and expiry date, flight details (arrival date and flight number). The Secretariat will arrange for a visa to await you at Ben-Gurion Internatioanl Airport. LETTER OF INVITATION On request the Secretariat of the Congress will be happy to send a personal invitation to participate. It should be understood that such an invitation is only meant to help participants to raise travel funds or obtain a visa. It is not a commitment on the part of the organizers to provide any financial support. CALL FOR PAPERS The Scientific Committee welcomes scientific contributions dealing with any of the Congress main or related topics. Participants who wish to present papers are requested to submit an abstract to the Secretariat no later than April 15, 1996. Submittal of more than one abstract is wellcome. Abstracts submitted after this date may be scheduled for poster presentation, but their inclusion in the Abstract Book cannot be guaranteed. Scheduling and publication in the Congress publications is dependent on the payment of Registration Fees. For guidelines regarding the preparation of Abstracts please see the appropriate page. WATOC ELECTRONIC POSTERS An electronic poster session will be part of WATOC '96 and will begin one month before the Congress. The Chairman of the poster session is Professor Henry Rzepa of Imperial College, London. Professor Rzepa maintains and updates the WATOC server, and all abstracts for the electronic posters should be submitted through the appropriate form on that server. The URL of the server is http://www.ch.ic.ac.uk/watoc For abstracts submission, the URL is http://www.ch.ic.ac.uk/watoc/abstracts/abstract-form.html Help for submitting an electronic poster may be found under http://www.ch.ic.ac.uk/watoc/posters.html All abstracts for the electronic poster session should be submitted not later than April 15, 1996. They will undergo regular refereeing before being mounted for the electronic Conference. Abstracts to the electronic conference that are submitted by non-registered participants will not appear in full form in the book of abstracts of WATOC '96. However, abstract titles, authors and URL addresses of the electronic posters will be included in the Congress Book of Abstracts. PROCEEDINGS All oral presentations will be published, following regular journal refereeing, in a special issue of the Journal of Molecular Structure (Theochem) which publishes regularly all the plenary and invited lectures of WATOC conferences. Please indicate on the registration form if you are interested in purchasing the Proceedings. The proposed price for participants is DFl. 175,- (approx. US$120). SCHOLARSHIPS A limited amount of funding may be available for young scientists. Applications should be made directly to the Chairman. CLIMATE The weather in Jerusalem in July is warm and dry during the day, and cooler at night. Rain in July is a miracle! Temperatures range between 27 C (81 F) during the day and 17 C (63 F) at night. CLOTHING Informal for all occasions. We suggest that you bring sunglasses, a hat, comfortable walking shoes and a swimsuit. A light jacket may be useful for the evening. OFFICIAL CARRIER El Al Israel Airlines is the official carrier for the Congress. ------------------------------------------------------------------------------ TRAVEL AND ACCOMMODATION KENES TOURS P.O. Box 50006, Tel Aviv 61500, Israel Tel : 972 3 5140014 Fax : 972 3 5140044 / 5175674 Kenes Tours is the official travel agent for the Fourth World Congress of Theoretically Oriented Chemists and will be offering specially reduced rates for accommodation and Congress Tours. Hotel space has been reserved by Kenes Tours at the following hotels: Per person in a Single Room double room one person DELUXE CLASS Holiday Inn Crowne Plaza* Regular Room US$ 91 US$166 Crowne Club Room** US$117 US$216 SUPERIOR CLASS Park Plaza Hotel US$ 46 US$ 86 TOURIST CLASS Jerusalem Gate US$ 45 US$ 84 Tirat Bat-Sheva US$ 41 US$ 76 * Congress venue ** Crowne Plaza Club rooms include access to the Executive Floor Lounge. All above hotels are located within walking distance of the Congress venue except the Tirat Bat-Sheva hotel which is located in the city center with a regular bus service to the Congress venue. Rates are per night, per person including a large Israeli buffet style breakfast and service charge. STUDENT DORMITORIES A limited number of rooms has been reserved at the Hebrew University student dormitories, approximately 4 km from the Congress venue. Regular bus service to the Congress venue is available. Prices are US$20 per person in a double room, US$25 per person in a single room. Prices do not include breakfast. Applications should be made to the Secretariat. YOUTH HOSTELS Prices are between US$18-US$28.00 per person, per night, including breakfast. For reservations, please write directly to: 1. Israel Youth Hostels Association Convention Center, 1 Shazar St., Jerusalem 91060, Israel. Tel: 972 2 6558400; Fax: 972 2 6558432 2. Beth Shemuel Hostel. 6 Shamah St., Beth Shemuel, Jerusalem 94101, Israel Tel: 972 2 203456; Fax: 972 2 203467 Regular bus service to the Congress venue is available. HOW TO BOOK In order to benefit from the special congress rates, kindly send the enclosed Accommodation Form with the required deposit (see below) by AIRMAIL at your earliest convenience. You may also reserve accommodation for the Congress using the appropriate form on the WATOC Internet server. Reservations will be confirmed on a 'first come first served' basis. PAYMENT Payment of services (less deposit) should be made at the Kenes Tours Hospitality Desk upon registration. Kenes Tours accepts Travelers' cheques and Eurocheques (in the currency of the issuing country), Visa, MasterCard, American Express and Diners Club credit cards. Payment in Israeli currency is subject to Value-Added Tax which is currently 17%. IMPORTANT NOTES * Participants requiring single rooms will be accommodated in double rooms for single occupancy, without additional charge. * Kenes Tours reserves the right to change the requested hotels to those of a similar grade or better. * Kenes Tours and their agents shall not be responsible for, and shall be exempt from, all liability in respect of any loss, damage, injury, accident, delay or inconvenience to any person, or his/her luggage or any other property, for any reason whatsoever, for any tourist services provided. * Personal travel and health insurance is highly recommended. * Official check-in time for hotels is 14:00 and check-out time is noon. CANCELLATION POLICY Up to May 15, 1996 - full refund less bank charges Up to July 1, 1996 - cancellation charge of $ 50.00 per room After July 1 - cancellation charge of one night accommodation at your selected hotel. AIRPORT ASSISTANCE All participants advising Kenes Tours of their flight details will be met by a Kenes representative and assisted inside the arrival hall at the Ben-Gurion terminal, upon arrival on Sunday, July 7, 1996. Transfers from the Airport to the Congress hotels can be arrranged on Sunday, July 7, 1996 or any other day at an additional cost of US$30.00 per person, on a car sharing basis. Please forward exact flight information at least three weeks prior to arrival if transfer is required. TRANSPORTATION TO JERUSALEM FROM BEN-GURION INTERNATIONAL AIRPORT For participants arriving at Ben-Gurion International Airport who have not booked their transfer in advance, the following transportation alternatives to Jerusalem are available: "Egged" buses leave the airport regularly for Jerusalem Central Bus Station, from 07.00 to 21.30. Buses run until 15.30 on Friday and service resumes at 18.15 on Saturday (payment in local currency, approximately US$5). "Nesher"(sherut) taxis leave the airport for Jerusalem hotels, 24 hours a day. Taxis are shared with other passengers and they leave only when all places are taken, and cost approximately US$15 per person (payment in local currency). Private taxis (24 hours a day). The fare is fixed and the price list is posted at the taxi station in the airport as well as with the drivers. The price is approximately US$50 per taxi (payment in foreign or local currency). -------------------------------------------------------------------------- FOURTH WORLD CONGRESS OF THEORETICALLY ORIENTED CHEMISTS - WATOC '96 JERUSALEM, ISRAEL, JULY 7-12, 1996 REGISTRATION FORM Please complete and return this form, together with your payment, to: Secretariat WATOC '96 P.O.Box 50006, Tel-Aviv 61500 Israel Tel: 972-3-5140000 or 972-3-5140014 Fax: 972-3-5175674 or 972-3-5140077 Identification -------------- -------------- Please complete this section accurately; the information you provide will allow us to correspond with you efficiently, and it will also be used for your delegate badge at the Congress. Participant (Please TYPE or PRINT IN BLOCK LETTERS) Surname______________________________________________________________________ Initials_____________________ First name __________________________________________________________________ Title [ ] Prof. [ ] Dr. [ ] Mr. [ ] Mrs. [ ] Ms. Department___________________________________________________________________ Institution _________________________________________________________________ Mailing Address [ ] Office [ ] Residence ------------------------------------------------- ------------------------------------------------- No.___________Street___________________________________Suite/Apt.____________ City____________________________State/Province_______________________________ Country_________________________Postal Code__________________________________ Telephone (office hours) Country/city/number_________________________________ Fax Country/city/number_________________________________ E-Mail Address_______________________________________________________________ Accompanying persons -------------------- -------------------- List only those individuals registering for the Accompanying Persons' Program: Surname______________________________First name_________________Title_________ Surname______________________________First name_________________Title_________ Surname______________________________First name_________________Title_________ Surname______________________________First name_________________Title_________ Registration Fees ----------------- ----------------- Please check the appropriate box/s Until April 15, 1996 After April 16, 1996 Participant [ ] US $400 [ ] US $ 450 WATOC Member [ ] US $370 [ ] US $ 420 Student [ ] US $100 [ ] US $ 120 Accompaning Person/s x____ [ ] US $150 [ ] US $ 150 Banquet [ ] US $ 50 [ ] US $ 50 Payment ------- ------- Please indicate amount enclosed and ensure that you send your fully completed registration form together with your payment: Total Fees: $_______________US Method of Payment ----------------- ----------------- Option 1: Credit Card - Payments will be charged in US $ [ ] Visa [ ] MasterCard [ ] Diners [ ] American Express Number_____________________________Expiry Date (month/year)___________________ Name as shown on card: Surname__________________________________First name___________________________ Signature________________________________Date (day/month/year)________________ For payment by Visa, please indicate home address if other than mailing No._____________Street_________________________________Suite/Apt._____________ City____________________________State/Province________________________________ Country_________________________Postal Code___________________________________ Option 2: Bank Transfer - with your name and address indicated on the reverse. If payment is made for more than one person or by a company - please make sure that all names are indicated and send fully completed regsitration forms together with a copy of the bank transfer. Please make drafts payable to: "WATOC '96" and send them to Bank Leumi Le'Israel, Gan Hair Branch, Tel Aviv, Israel, Account number 816-56027/73 Patam. Bank charges are the responsibility of the payee and should be paid in addition to the registration fees. Option 3: Cheque made payable to "WATOC '96" Enclosed cheque number__________________ Bank________________________________ _______________________________________________________________________________ Please include fully completed registration form Cancellation policy ------------------- ------------------- Refund of Registration fees will be made as follows: Post-marked* prior to May 15, 1996 - full refund less US$ 40 handling fee Post-marked from May 15 until June 7 - 75% refund Post-marked after June 8 - 50% refund * or faxed, or electronically mailed [ ] I am interested in ordering the Congress Proceedings (Dfl. 175 ~ US$ 120) DATE__________________ SIGNATURE________________________________________ ------------------------------------------------------------------------------ COMPLIMENTARY CONGRESS TOURS OF JERUSALEM All Congress participants and registered accompanying persons are invited to join the following half-day tours: TUESDAY, JULY 9, 1996 JERUSALEM LEGENDS BY NIGHT Begin your tour at Yemin Moshe, one of the first Jewish neighborhoods in Jerusalem outside the walls of the Old City. Wind through the alleyways of Nahalat Shiva and Ethiopia Street. Continue to the ultra-orthodox neighborhoods of Mea Shearim with a special stop at an all-night bakery. On to the street of the local Jewish open-air market of Mahane Yehuda and Ohel Moshe. Finish the tour with a scenic ride through the area of the Knesset (Israel's parliament) and a visit to the Israel Museum. WEDNESDAY, JULY 10, 1996 JERUSALEM THROUGH THE AGES Drive to the Haas Promenade for a breathtaking view of the ancient Jerusalem from the south, to understand its topography, and how it developed throughout the ages. Continue to Jaffa Gate, one of Jerusalem's gates from the Ottoman period. Walk through the Arab Bazaar to the rooftops of the Old City for an overview of the Christian, Jewish, Moslem and Armenian Quarters. From there on to the Jewish Quarter and visit the Broad Wall, part of Jerusalem's walls from the First Temple period. We also visit the Hurva Synagogue, the center of Jewish life in Jerusalem in the nineteenth century. Descend to the Western Wall for a brief stop and an overview of the Southern Wall excavations. Exit the Old City at the Dung Gate and drive back to the hotels. ACCOMPANYING PERSONS' TOURS Registered accompanying persons are invited to join the following two half-day tours: MONDAY, JULY 8, 1996 TEL MARESHA AND KIBBUTZ BET GUVRIN Depart the lobby of the Holiday Inn Crowne Plaza Hotel for a visit to the unforgettable city of Maresha, the ancestral home of King Herod. This rare opportunity beckons you to explore and excavate in one of the 5,000 man-made cave compelxes which contain frescoed tombs, underground oil presses and remains of impressive villas. Contine to Kibbutz Bet Guvrin, where a kibbutz member will explain their unique way of life. An opportunity to understand the contrasts between ancient and modern Israel. THURSDAY, JULY 9, 1996 IN THE FOOTSTEPS OF JESUS Walk the alleyways and see the exact sites that Jesus journeyed through during his final days in the Jerusalem of 2,000 years ago. The tour begins above David's Tomb in the Crusader Room of the Last Supper. >From this spot on Mount Zion we travel to the Mount of Olives and descend from this majestic spot via the many churches. We stop at the Garden of Gethsemane, where Jesus was betrayed and finish at the tranquil spot of Gordon's Calvary, the Garden Tomb. ---------------------------------------------------------------------------- PRE- AND POST-CONGRESS TOURS The following tours are being offered exclusively to Congress participants PRE-CONGRESS DAY TOURS A. SATURDAY, JULY 6, 1996 BETH SHEAN, NAZARETH, TIBERIAS including the Church of the Anunciation and Sea of Galilee Price per person: US$60.00 Includes entrance fees. B. SUNDAY, JULY 7, 1996 DEAD SEA AND MASADA Price per person: US$65.00 Includes entrance fees and visit to Ein Gedi Spa Pick-up and drop off for day tours will be from Congress Hotels C. WEDNESDAY, JULY 3 - SUNDAY, JULY 7, 1996 EGYPT TOUR - 4 NIGHTS/3 DAYS WEDNESDAY, JULY 3, 1996 Arrival Overnight: Deluxe hotel, Tel Aviv THURSDAY, JULY 4, 1996 Departure from Tel Aviv by Air Sinai flight to Cairo, arrival at approximately 12:00 hrs. Transfer to the Ramses Hilton hotel, Cairo for check in. Half day city tour of Cairo. Dinner and overnight: Ramses Hilton Hotel FRIDAY, JULY 5, 1996 Morning flight to Luxor for a full day tour of Luxor Evening return flight from Luxor to Cairo. Dinner and overnight: Ramses Hilton Hotel SATURDAY, JULY 6, 1996 Full day tour of the Pyramids Dinner and overnight: Ramses Hilton Hotel SUNDAY, JULY 7, 1996 Morning flight from Cairo to Tel Aviv Transfer from Ben Gurion International airport to Congress hotels in Jerusalem. Price: Per person in a double room: US$ 645 Single room : US$ 757 Price includes: One overnight including breakfast in a deluxe hotel in Tel Aviv Three overnights at the Ramses Hilton hotel, including breakfast and dinner Group transfers from Tel Aviv hotel to Ben-Gurion International airport Group transfer from Ben-Gurion International airport to Jerusalem Congress hotels Domestic round trip flight from Cairo to Luxor Airport transfer from and to the hotel in Cairo 2 and a half days of touring in an air-conditioned bus with the services of an English-speaking guide. Entrance fees as per itinerary, porterage Price does not include: Lunches International flight from Tel Aviv to Cairo and return - Current Air Fare is US$ 280.00 per person (for a round trip fare). Reservation can be made with your personal travel agent in your country or by Kenes Tours upon request. Participants wishing to arrive directly in Cairo on Wednesday, July 3 or Thursday, July 4, 1996 (instead of Tel Aviv) are kindly requested to advise Kenes Tours accordingly. POST-CONGRESS TOURS (TOURS D AND E CAN BE COMBINED) D. FRIDAY, JULY 12 - SUNDAY JULY 14, 1996 GALILEE TOUR - 2 NIGHTS FRIDAY, JULY 12, 1996 Capernaum, Beth Shean, Nazareth (including the Church of the Anunciation), Tiberias and Sea of Galilee Overnight: Kibbutz Hotel or similar SATURDAY, JULY 13, 1996 Mount Carmel - Haifa, Acre (Crusader Citadel), Caesarea (ancient Roman port city) Lunch: at Druze Village hosted by Druze family Overnight : Deluxe Hotel, Tel Aviv SUNDAY, JULY 14, 1996 Departure for homebound flights or Tour E Price: Per person in double room: US$ 275.00 Single room : US$ 390.00 Price includes: One overnight in a deluxe hotel in Tel Aviv, including breakfast One overnight in a kibbutz guesthouse including dinner and breakfast One lunch en route Two full days touring in an air-conditioned bus with the services of an English speaking guide Entrance fees as per itinerary, portage E. SUNDAY, JULY 14 - TUESDAY, JULY 16, 1996 JORDAN TOUR - 3 days/2 nights SUNDAY, JULY 14 Ajlun, Jerash, Amman Dinner and overnight: Forte Grand Hotel, Amman (or similar) MONDAY, JULY 15 Full day tour to PETRA Dinner and overnight: Forte Grand Hotel, Amman (or similar) TUESDAY, JULY 16 Morning departure from Amman Mount Nebo and Mataba Evening arrival in Tel Aviv Price: Per person in double room: US$457.00 Single room supplement: US$ 70.00 Price for Jordan Tour includes: Group transfers from Tel Aviv to Jordanian/Israeli border crossing Three days of touring in an air-conditioned bus with the services of an English speaking guide Two overnights in a deluxe hotel in Amman including breakfasts and dinners Entrance fees as per itinerary, porterage Price does not include: Lunches Israeli and Jordanian border taxes (approx. $26 per person) Visa to Jordan and departure transfers from Jerusalem after the tour Hotel accommodations in Israel after the tour IMPORTANT NOTE: A valid entry visa to Jordan should be obtained at the Jordanian embassy/consulate in your home country prior to your arrival to Israel. It is your responsibility to obtain this Jordanian visa, and a re-entry visa (if applicable) to Israel. TOUR RATES ARE BASED ON A MINIMUM OF 15 PARTICIPANTS PER TOUR ----------------------------------------------------------------------------- FOURTH WORLD CONGRESS OF THEORETICALLY ORIENTED CHEMISTS - WATOC '96 Jerusalem, Israel, July 7 - 12, 1996 ACCOMMODATION, TOURS AND ARRIVAL TRANSFER FORM Please TYPE or PRINT in BLOCK LETTERS and AIRMAIL to: KENES TOURS P.O.Box 50006, Tel Aviv 61500, Israel Tel : 972 3 5140004, Fax: 972 3 5140044/5175674 SURNAME __________________ FIRST NAME __________________________ ADDRESS _________________________________________________________ _________________________________________________________________ _________________________________________________________________ COUNTRY __________________ TEL NO. ____________________ FAX NO. ____________________________ E-MAIL ADDRESS_________________________________________________ TYPE OF ROOM REQUIRED: [ ] double [ ] single [ ] other __________________ * I will share my accommodation with __________________________________ I/We require hotel accommodation as follows: First choice: -------------------------------------- Second choice: ------------------------------------ Check-in date:__________Check-out date:_________ No. of Nights__________ TOURS : NO. OF SEATS [ ] A. Beth Shean, Nazareth, Tiberias, Saturday, July 6, 1996 ____________ [ ] B. Dead Sea and Masada, Sunday, July 7, 1996 ____________ [ ] C. Egypt Tour, July 3-7,1996 oSingle oDouble*____________ [ ] D. Galilee Tour,Fri-Sun, July 12-14, 1996 oSingle oDouble*____________ [ ] E. Jordan Tour,Sun-Tues, July 14-16, 1996 oSingle oDouble*____________ * I will share my accommodation with _______________________________ ARRIVAL TRANSFER : Arrival on _______________________ Airline/Flight _________________ at ____________ hours. [ ] Please arrange arrival transfer to Jerusalem Congress hotels at an additional cost of US$30.00 per person on a car sharing basis. HOTEL DEPOSIT : All requests for accommodation must be accompanied by a deposit of one night accommodation of your selected hotel per room. Please make cheque payable to Kenes Tours or charge deposit to credit card, as per below: [ ] Cheque enclosed [ ] Credit card __________________________________ Number _____________________________ Expiration Date________________ SIGNATURE __________________________ DATE ____________________ --------------------------------------------------------------------- FOURTH WORLD CONGRESS OF THEORETICALLY ORIENTED CHEMISTS - WATOC '96 Jerusalem, Israel, July 7 - 12, 1996 JORDAN TOUR FORM Please TYPE or PRINT in BLOCK LETTERS and AIRMAIL to: KENES TOURS P.O.Box 50006, Tel Aviv 61500, Israel Tel : 972 3 5140004, Fax: 972 3 5140044/5175674 Please complete the following information in order to facilitate your border crossing. Note that you should obtain an entry visa to Jordan prior to your arrival in Israel. FULL NAME AS IN PASSPORT:_________________________________________ NATIONALITY:_____________________________________________________ PASSPORT NUMBER:________________________________________________ DATE PASSPORT ISSUED:_____________________________________________ DATE PASSPORT EXPIRES:____________________________________________ DATE OF BIRTH:____________________________________________________ Please complete the above form for each person participating in the Jordan Tour. Kindly note that it is your responsibility to check if you require and to obtain a re-entry visa to Israel. If you would like to arrange accommodation on your return to Israel, please specify when booking your tour. Hotel space has been reserved in the Carlton Hotel, Tel Aviv at the following special rates: o Double Room: (two people) US$194.00 o Single Room: (one person) US$158.00 Above rates are per room, per night including Israeli buffet breakfast. --------------------------------------------------------------------- ABSTRACTS INFORMATION FORM DEADLINE FOR THE RECEIPT OF ABSTRACTS: APRIL 15, 1996 Please state below the name, address and title of presenting author: FAMILY NAME___________________________________________________ FIRST NAME______________________________________________________ TITLE____________________________________________________________ ADDRESS_________________________________________________________ _________________________________________________________________ ________________________________________________________________ COUNTRY________________________ FAX____________________________ TELEPHONE NUMBER_______________________________________________ E-MAIL ADDRESS__________________________________________________ I wish to submit the enclosed abstract for [ ] oral [ ] oral and video [ ] poster presentation 1. Abstracts should be typed on plain white paper in a rectangle 17cm x 23cm. The entire abstract, including title, author(s), institution(s), country and acknowledgments must fit within the rectangle. 2. Abstracts will be printed exactly as submitted. Font size should be equal or larger than 10 pts. Abstracts should be typed on an electric typewriter or be of print quality out-put. A dot-matrix printout is not acceptable. 3. Capitalize and do NOT indent title. Title should be followed by author(s)' name(s) on a separate line and, on the following line - institution, city and country. First names or initials must precede last name. Leave one line between the title and the author's names. Underline the name of the presenting author. Begin body of the abstract on a new line and indent five spaces. 4. PLEASE DO NOT FOLD OR FAX YOUR ABSTRACTS 5. Abstracts should be sent with five (original and four copies) copies to: Secretariat WATOC '96, P.O. Box 50006, Tel Aviv 61500, Israel _______________________________________________________________ Prof. Amiram Goldblum Chairman of WATOC '96 Phone 972-2-758701 Hebrew University of Jerusalem FAX 972-2-410740 School of Pharmacy email watoc96@vms.huji.ac.il Jerusalem 91120 ISRAEL ________________________________________________________________ [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Fri May 24 19:59:00 EDT 1996 From: Date: Fri, 24 May 1996 19:00:27 -0400 To: CHEMISTRY@infomeister.osc.edu Subject: 96.07.08 Electronic Structure Methods in Chemistry Reply-To: Dr. James F. Harrison The Chemistry Department, Michigan State University offers two workshops Concepts, Techniques & Applications of Electronic Structure Methods in Chemistry FOR MORE INFO SEE: 96.07.22 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Fri Apr 26 13:23:00 EDT 1996 Date: Fri, 26 Apr 1996 12:28:51 -0400 To: (Recipient list suppressed) From: lscott@TC.Cornell.EDU (Lisa A. Scott) Subject: 96.07.10 Intro. to Computer-Aided Molec. Design Workshop Cornell Theory Center Introduction to Computer-aided Molecular Design Workshop July 10-13, 1996 Cornell University, Ithaca, NY This workshop provides a broad introduction to computer-aided molecular design. We will describe how computational methods can be appropriately applied to real-world problems in the pharmaceutical, biotechnology, and chemical industries. A variety of methods will be discussed, ranging from statistical methods based on experimental data to high-level ab initio quantum chemical calculations. The methods to be introduced include molecular dynamics, quantum chemistry, and dielectric-continuum solvent models. Sections of the workshop will also introduce homology-based protein modeling and general-purpose optimization methods used across a range of computational chemistry methods. The workshop will combine descriptions of methods with applications to specific areas. Applications will include predictions of physical properties of molecules (solubilities, conformations, pKas, diffusion coefficients, etc.) and predictions of binding properties of drugs (binding geometries and energetics). After each method is introduced, it will be illustrated with a case study. The material in the lectures will be reinforced through hands-on computer laboratory sessions, which will include both introductory software tutorials and more extensive "mini-research projects" using the computer resources at the Cornell Theory Center. WHO SHOULD ATTEND * Faculty, postdocs, and graduate students interested in developing chemical modeling skills * Professionals in the pharmaceutical, biotechnology, or chemical industries who are evaluating the usefulness of molecular modeling * Professionals moving into the area of modeling * Modelers who are expert in one field but who wish to broaden their experti= se COURSE OBJECTIVES * How computer modeling can be used to design molecules * How to choose the appropriate modeling method for specific problems * How to apply standard molecular modeling tools * How to assess the accuracy of predictions made by computer models LECTURERS Dr. Michael Colvin Senior member of the technical staff at Sandia National Laboratories, in Livermore, CA. Colvin's main research interest is the application of quantum chemical methods to understand biochemical processes. The nature of these research problems has involved him in more than a decade of research on quantum chemical methods for massively parallel computers and the development of methods for accurately simulating aqueous solvation. Dr. Richard Judson Senior member of the technical staff at Sandia National Laboratories, in Livermore, CA. Judson has twelve years of experience in molecular modeling using quantum mechanics, molecular dynamics, and statistical and optimization methods. At Sandia he has headed a project in computational drug design that produced new methods for drug-docking predictions, NMR data analysis, and analysis of large databases of molecules. Other projects have included modeling of electron impact on materials, design of laser pulses for control of chemical motion, and the use of genetic algorithms for protein structure prediction. PROPOSED DAILY SCHEDULES Wednesday Overview of Molecular Modeling: Introduction to classical mechanics; force fields; minimization; dynamics; conformation searching; docking; free energy perturbation methods; case study: modeling thermolysin inhibitors polarization; screening; embedded atom method for metals Computer lab session: Introduction to building molecules; calculating energies; conformations; visualization tools; dynamics and minimization Thursday Quantum Chemistry: Molecular Schr=9Adinger equation, Born-Oppenheimer approximation; Hartree-Fock; basis sets; analytical derivatives; electron correlation; accuracy of thermodynamic and electronic properties; general introduction to using QC programs; QC literature; QC resources on the Internet; QC software; case study: chemical properties of environmental carcinogens Computer lab session: Introduction to ab initio quantum chemical software and computational experiments on hydrogen peroxide, disilyne, and hydrogen fluoride dimers =46riday Modeling Solvation Effects: Importance of solvation effects; Born model; self-consistent reaction fields; polarizable continuum models; case study: protonation states of phosphoramide mustard anticancer drugs Protein homology modeling: Need to predict structure from sequence; overview of information available; meaning of homology, low vs. high; high homology models; threading; multiple sequence alignment Computer lab session: Mini-research project using computational chemistry software Saturday Miscellaneous Modeling Topics: Commercially available modeling software; optimization methods; parallel computers Computer lab session: Mini-research project using computational chemistry software REGISTRATION FORM Cornell Theory Center Introduction to Computer-aided Molecular Design Workshop July 10-13, 1996 Cornell University, Ithaca, NY Registration deadline: May 28, 1996 To apply, complete the registration form and return with payment. Priority will be given to registrations received by May 28, 1996. Payment may be sent separately for registrations that are submitted electronically. However, the registration will not be acted upon until the payment arrives. Refunds will be made to those applicants not accepted to the workshop. Refunds cannot be made after applicant is accepted. Return registration form to: Jeanne Butler, 427 Rhodes Hall, Cornell Theory Center, Ithaca, NY 14853-3801, or jeanne@tc.cornell.edu. WORKSHOP REGISTRATION FEES Academic/Government: $100 CPP Member: $250 Corporate: $400 Name: _________________________________________ Company/Institution: _________________________________________ Address: _________________________________________ Email address: _________________________________________ Telephone: _________________________________________ Academic discipline or Corporate Area of Interest: _______________________________ Status (check all that apply): __Corporate Participant __Corporate Research Institute (CRI) Member __Undergraduate Student __Graduate Student __Post-doctoral __Faculty __Smart Node Consultant __Smart Node Advisor __Smart Node Associate __CTC Collaborator (explain): __Other (explain): Do you currently have an allocation at CTC? __Yes __No __Pending If you have an allocation, or an allocation pending, please indicate: Principal Investigator: _________________________________________ If you have an allocation, please indicate: Account number: _________________________________________ Your Userid: _________________________________________ Social Security #:_________________________________________ (for new supercomputer accounts) (Submission of social security numbers is voluntary and will not affect eligibility for access to the Center's facilities. However, they are an integral part of the National Science Foundation's information system and assist in managing the Supercomputer Centers program. SSN solicited under NSF Act of 1950, as amended.) Indicate which of the following best describes you (optional): __African American __Caucasian __Asian American __Hispanic American __Native American or Alaskan Native __Other (please specify): =46or technical information about this course, contact Michael E. Colvin Center for Computational Engineering Sandia National Laboratories Livermore, CA 94551 mecolv@california.sandia.gov Cyrus Umrigar Computational Science & Engineering Research Group Cornell Theory Center Ithaca, NY 14853-3801 cyrus@tc.cornell.edu Information also available at: http://www.tc.cornell.edu/Events/comp.chem.html All trade names referenced are trademarks or registered trademarks of their respective companies. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Fri May 24 19:59:00 EDT 1996 From: Date: Fri, 24 May 1996 19:00:27 -0400 To: CHEMISTRY@infomeister.osc.edu Subject: 96.07.11 Scientific Visualization SEE ANNOUNCEMENT for 96.07.25 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-chminf-l@IUBVM.UCS.INDIANA.EDU Fri Feb 2 12:51:00 EST 1996 Date: Fri, 2 Feb 1996 12:33:40 -0500 From: John Kloss Subject: 96.07.14 National Chemical Information Symposium To: ------------------------------------------------------------------ For more information about NCIS, please visit our Web site at: http://members.aol.com/ncis1996/ ------------------------------------------------------------------ NATIONAL CHEMICAL INFORMATION SYMPOSIUM (NCIS) July 14-18, 1996 College of Charleston, Charleston, SC. A CALL FOR POSTERS ------------------ NCIS is sponsored by the American Chemical Society's Division of Chemical Information (CINF). This symposium will bring together end-users and information professionals from industry, academia, government and the public, in a relaxed and affordable university setting. One objective of the symposium is to provide a basic forum for the free exchange of ideas. To best provide for this exchange, various technical programs and social events have been planned. Posters are invited from researchers and others interested in the area of Chemical Information. Poster presentations are a great way to reach a large audience without losing the intimacy of talking one-on-one. Please send an abstract on an ACS abstract form to: John Kloss Bristol-Myers Squibb P.O. Box 4000 Princeton, NJ 08543-4000 If you need an abstract form, please contact me at the above address, or at [e-mail] kloss@bms.com [phone] 609-252-5284 [fax] 609-252-6280. Vendors interested in participating in the Monday afternoon (July 15) Vendor Exhibition are asked to contact Jacqueline Macia at: Jacqueline Macia Chapman & Hall 115 5th Ave. New York, NY 10003 [e-mail] jamacia@cpcug.org [phone] 301-699-7777 [fax] 301-699-1110 ----------------------------------------------- NCIS96 National Chemical Information Symposium July 14-18, 1996, College of Charleston, Lightsey Conference Center Charleston, South Carolina NCIS96 Sponsored by the Chemical Information Division of the American Chemical Society Hear presentations from leaders in the field of Chemical Information. Discuss new developments. Learn about the latest software and hardware developments. How is the information industry changing? NCIS96, or the National Chemical Information Symposium, is a symposium designed to bring together information specialists from industry and academia as well as graduate students and end-users. The changing roles that each of these individuals plays in chemical information will be a primary theme of the symposium. One objective of the symposium will be to provide a basic forum for the free exchange of ideas. What better way to learn of other people's experiences than to learn it from them first-hand. To best achieve this exchange, various technical programs as well as social events have been planned. NCIS PROGRAM Sunday, July 14, 1996 Noon to 6:00pm Registration Lightsey Conference Center 6:30pm to 10:30pm Reception Lightsey Conference Center Monday Morning, 15 July, 1996 Welcoming Remarks: Charles E. Gragg (MDL), conference chair Dorinda Harmon, local conference coordinator Keynote speaker: Bob Buntrock (Buntrock Associates, Inc.): "Disintermediation: Total and Certain, or Partial and Evolutionary?" Chemical Structural Conventions R. J. Feldmann, G. W. A. Milne, T. Ferrin (NIH, UCSF): "The Molecule as an Object" Charles Gragg: "Chemical Structural Guidelines Make Chemistry Easy" Al Gushurst, David Hughes (MDL): tba Rudi Potenzone, Lisa Staggenborg (CAS): tba Monday Afternoon, 15 July, 1996 Vendor Exhibition, Poster Session and Buffet Luncheon Monday Evening, 15 July, 1996 Excursion to Folly Beach County Park and Fish Fry Tuesday Morning, 16 July, 1996 Combinatorial Chemistry - The Basics Wendy Warr (Wendy Warr & Associates): "Combinatorial Chemistry and Molecular Diversity: A Review" Dean Goddette, Dick Cramer, Bob Clark (Tripos): "INTRODUCTION TO DIVERSITY" Keith Harrington (Synopsys): "Recent Advances in Combinatorial Chemistry Information Management Systems" Nikolai Kopolev, Matt Clark (ISI): "Citation Analysis of Chemical Reactions" Peter Gund (MDL): "Informatics, Computation and Simulation in Combinatorial Chemistry and High Throughput Screening" Kathy Barboriak, Rob Wilgus (Glaxo Wellcome): "Chemical Information Challenges of Combinatorial Chemistry" Tuesday Afternoon, 16 July, 1996 Special Interest Groups (SIGS) Macintosh - John Kloss Windows 95 - Charles E. Gragg Tuesday Evening, July 16, 1996 Lecture on Mobile Chemical Computing: "You CAN Take It With You!" Wednesday Morning, 17 July, 1996 Internet Chemical Information Eugene Garfield (The Scientist): "Uses of the Internet" Steven Bachrach (Northern Illinois U.): "Chemical Information on the Internet" F. Bartow Culp (Purdue U.): "A Mediated Internet Search" John Huffman (Indiana U.): "New Tools for Chemists on the Internet" Rich Lysakowski (Optimize Technologies): "The R&D Team Computing/Electronic Notebooks Consortium - the Internet Findings" Wednesday Afternoon, 17 July, 1996 Internet Workshops on Basic HTML - Allen Richon (Network Science Corp.) Wednesday Evening banquet, Francis Marion Hotel Ballroom Sidney Harris, scientific cartoonist, banquet speaker Thursday Morning, 18 July, 1996 Chemical Information Partnerships Frank Brown (Glaxo Wellcome): "Collaboration between Glaxo Wellcome and Oxford Molecular" Barbara Hurwitz (Hurwitz Associates), Betsy Schlueter (Bayer): "Cross Vendor Patent Searching" Sheila Ash (Tripos): "THE MDL-TRIPOS COLLABORATION: ITS VALUE TO YOU." Janusz Wisniewski (Beilstein): "NETFIRE(tm): Successfully Linking the World Wide Web with a Chemical In-house Database System" Rich Hong (Hawk Scientific): "Chemical Structure Interchange: A Foundation for Information Partnerships" Allen Richon (Network Science Corp.): "Publishing Chemical Information: Revolution or Evolution?" The Symposium registration fee includes the Symposium Reception, all technical sessions, the (optional) Internet hands-on workshop, instructional materials, coffee breaks, the Monday evening Fish Fry at Folly Beach, and the Wednesday evening Symposium Banquet. Guest registration will include the Monday evening Fish Fry at Folly Beach and the Wednesday evening Banquet only. Guest registrations must accompany a Symposium registration. Substitutions or name changes may be made at any time prior to the conference without penalty. Payment may be made by check, MADE PAYABLE TO: COLLEGE OF CHARLESTON, or VISA, or Master Card, or American Express. Please do not send cash. All checks must be made in U.S. Funds drawn on a U.S. Bank. If you reside outside the United States, please use an International or U.S. Postal Money Order. A Symposium confirmation letter will be mailed within 10 days of receiving the registration. Refunds, less a $45 handling fee, will be issued only for registrations canceled in writing and received by July 9, 1996. Residence Hall Room Package Includes: Sunday noon check-in through check-out Thursday noon in the College of Charleston's St. Philip Residence Hall. Rooms are suite-type configurations with shared bathroom facilities within the suite. Additional nights can be purchased on a per night basis at $24/person per night, double occupancy; or $33/person per night, single occupancy. Additional rooms will be available for early arrivals and late stays and may be paid upon arrival. Linens are available for $20, and this cost in included unless otherwise specified. Meal Package Includes: Monday (7/15) Tuesday (7/16) Wednesday (7/17) Thursday (7/18) [B] [L] [B] [L] [D] [B] [L] [B] [L] [B]=Breakfast [L]=Lunch [D]=Dinner NCIS National Chemical Information Symposium July 14-18, 1996 Registration Form PART ONE: Name ____________________________________________________________ Affiliation _____________________________________________________ Business Address:(or address to which all correspondence should be sent) Street __________________________________________________________ City ________________________ State ________Country_____________ Zip/Post code _____________ Day Phone _______________________ Fax Number __________________ E-Mail Address(es) ______________________________________________ Guest Name(s) ___________________________________________________ PART TWO: (Registration Fee includes Excursion and Banquet) Before June 14 After June 14 Registration Fee, CINF Division Member $195 $215 ______ Registration Fee, ACS Member $205 $225 ______ Registration Fee, non-ACS Member $220 $245 ______ Registration Fee, Student Discount (ID required) $50 $70 ______ One-Day Reg. Fee (fees listed are per day) $85 $90 ______ [please specify day(s)] __________________________________________ Guest Registration* (*includes Excursion & Banquet only) $50 $55 ______ Excursion only [adult] $20 $20 ______ [children under 12] free free ______ TOTAL REGISTRATION/GUEST/EXCURSION PART TWO: ______ PART THREE: Room and Meal Options # of People Price Total Single Room/Meal Package/Linens # _________ x $197 ______ Double Room**/Meal Package/Linens # _________ x $161 ______ Meal Package # _________ x $45 ______ **Double room rate based on per person rate Parking in "T" Lot (1 block from conference $10 ______ center and dorm) TOTAL HOUSING/MEALS/LINENS/PARKING PART THREE: ______ TOTAL OF PARTS TWO AND THREE: ______ Method of Payment:[ ]Check [ ]MoneyOrder [ ]Visa [ ]MasterCard [ ]Amex Card number:_______________________________ Expiration date:__________ Signature:____________________________________________________________ Roommate requested :__________________________________________________ [ ] Non-smoker [ ] Smoker [ ] Male [ ] Female I have special dietary needs:(attach needs) __________________________ I have special mobility requirements:(attach requirements)____________ Return to: NCIS96 Lightsey Conference Center College of Charleston Charleston, SC 29424-0001 After June 14, registration can only be accepted via fax. Please call first to ensure space is available. Phone (803) 953-5822 or Fax (803) 953-1454 [Off-site Housing] Francis Marion Hotel (800) 433-3733 $72/person/night (+tax) A block of rooms with reduced overnight rates has been reserved for conference participants. For reservations, please call the Francis Marion Hotel directly. Please call by July 1st, and identify yourself as a participant of NCIS. These group rates will be available two days before and two days after the conference also. Pre and post convention rooms will be confirmed on a space available basis only, except when provisions have been made in advance. [Transportation] Charleston International Airport is served by AirSouth, USAir, Continental, United Express, Midway, and Delta commuter services. Transportation to and from the airport can be scheduled IN ADVANCE by calling LowCountry Limosine at 1-800-222-4771. The one-way fare is $7.00 per person. NCIS PROGRAM COMMITTEE Charles E. Gragg Jacqueline Macia MDL Information Systems, Inc. MDL Information Systems, Inc. 1 Sylvan Way, Suite 120 1 Sylvan Way, Suite 120 Parsippany, NJ 07054-3805 Parsippany, NJ 07054-3805 (201)540-9090 (201)540-9090 Fax: (201)540-0236 Fax: (201)540-0236 E-mail: charlesg@mdli.com E-mail: jacqueline@mdli.com John Kloss Dorinda Harmon Bristol-Myers Squibb Special Projects Coordinator P.O. Box 4000 Lightsey Conference Center Princeton, NJ 08543-4000 160 Calhoun Street (609)252-5284 Charleston, SC 29424-0001 Fax: (609)252-6280 (803)953-5822 E-mail: kloss@bms.com Fax: (803)953-1454 E-mail: harmond@cofc.edu [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Fri May 24 19:59:00 EDT 1996 From: Date: Fri, 24 May 1996 19:00:27 -0400 To: CHEMISTRY@infomeister.osc.edu Subject: 96.07.15 Electronic Structure Methods in Chemistry Reply-To: Dr. James F. Harrison The Chemistry Department, Michigan State University offers two workshops Concepts, Techniques & Applications of Electronic Structure Methods in Chemistry FOR MORE INFO SEE: 96.07.22 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Fri May 24 19:59:00 EDT 1996 From: Date: Fri, 24 May 1996 19:00:27 -0400 To: CHEMISTRY@infomeister.osc.edu Subject: 96.07.18 Scientific Visualization SEE ANNOUNCEMENT for 96.07.25 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Fri Oct 20 16:16:00 EDT 1995 Date: Fri, 20 Oct 1995 13:23:08 -0600 (CST) From: "Anthony J. Duben" Subject: 96.07.21 Summer Computer Simulation Conf To: chemistry@ccl.osc.edu Message-id: <20OCT95.14456615.0036.MUSIC@SEMOVM> Call for Papers -- 1996 Summer Computer Simulation Conference "Simulation, The Path through the Forest" July 21 - 25, 1996 Portland Hilton Portland OR sponsored by the Society for Computer Simulation You are cordially invited to participate in the 1996 Summer Computer Simulation Conference. SCSC '96 will feature contributions in all aspects of simulation and modeling related to discrete, continuous, and combined systems. Sessions will be organized to discuss current modeling and simulation practice, innovative approaches and research results. There will be contributed articles, state of the art reviews, tutorials, especially on simulation languages and environments, panels, professional development seminars, and a variety of exhibits by software vendors and publishers. SCSC '96 areas of interest include: Foundations of Simulation AI based simulation Computational Intelligence Distributed / Parallel Simulation Machine Learning Multimedia Object-Oriented Simulation Optimization Simulation Languages, Environments, and Methodologies Verification, Validation, and Accreditation Visualization and Virtual Reality Applications of Simulation Aerospace Land Vehicles Autonomous Systems and Robotics Computer Architecture Computer Systems and Networks Defense Systems Distributed Systems Environmental Applications Manufacturing Applications Physical and Chemical Sciences Engineering Applications Process Control Education and Training Applications Telecommunications Transportation Systems Submit four (4) copies of double-spaced abstracts or papers with a cover letter stating the name, address (postal and electronic), and phone and fax numbers of each author as well as the designated contact author to Society for Computer Simulation (SCSC '96) 4848 Ronson Court Suite L San Diego CA 92111-1810 Timetable: Dec 1, 1995, Two page Abstract due Feb 2, 1996, Notice of acceptance Apr 26, 1996, Camera ready manuscripts due. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Fri May 24 19:59:00 EDT 1996 From: Date: Fri, 24 May 1996 19:00:27 -0400 To: CHEMISTRY@infomeister.osc.edu Subject: 96.07.22 Electronic Structure Methods in Chemistry Reply-To: Dr. James F. Harrison The Chemistry Department, Michigan State University offers two workshops Concepts, Techniques & Applications of Electronic Structure Methods in Chemistry & Scientific Visualization Summer 1996 Schedule Concepts, Techniques & Applications of Electronic Structure Methods in Chemistry July 8, 9 & 10 July 15, 16 & 17 July 22, 23 & 24 Scientific Visualization July 11 &12 July 18 & 19 July 25 & 26 *** The two workshops are independent and may be taken individually *** Workshop Sponsors College of Natural Science Department of Chemistry Center for Fundamental Materials Research Crop and Food Bioprocessing Center MSU is an Affirmative Action/Equal Opportunity Institution ---------------------------------------------------------------------------- Concepts, Techniques & Applications of Electronic Structure Methods in Chemistry An intensive three day workshop on the application of modern electronic structure methods to chemistry. The workshop consists of lectures which provide an overview of theoretical techniques and laboratory sessions in which participants receive hands-on experience on a wide variety of chemical problems using the techniques discussed in lecture. An important goal of this workshop is to develop a sense of which computational techniques are appropriate for a particular problem and when computation may not be the best approach. The capabilities, limitations and characteristics of several electronic structure codes including Gaussian 92, GAMESS, SPARTAN, and DMol will be discussed and demonstrated. This workshop will be of interest to professionals in Chemistry, Biochemistry, or Materials Science who use or make use of the results of computational chemistry in their work. Each participant will have exclusive use of a Silicon Graphics workstation during the workshop and enrollment will be limited to six participants/course, ensuring individual attention. Course Fee $600 Fee includes tuition, lecture and laboratory materials. A limited number of partial tuition scholarships are available to faculty from four-year colleges. Workshop Instructor Dr. James F. Harrison, Professor, Department of Chemistry, Michigan State University received his Ph.D. from Princeton University in 1966, and was an NSF postdoctoral fellow at Indiana University from 1966 to 1968 when he joined the faculty in Chemistry at MSU. He has twenty five years experience in teaching theoretical chemistry at all levels of the chemistry curriculum. He has published 90 papers on various aspects of computational chemistry. Workshop Structure There will be lectures each day from 8:30 a.m. until noon and a laboratory session from 1:30 until 5:30 p.m. Included will be an optional laboratory in the evening from 7:30 until 10:00 p.m. during which participants can work on problems of their own with the guidance of the workshop instructor. Topics to be discussed include: Restricted and unrestricted Hartree-Fock theory and applicability Basis sets and the reliability of a calculation Geometry optimization and vibrational frequencies Density Functional theory and its applications Electron density and electrostatic potentials Semi-empirical methods: when to use one and why Moller-Plesset perturbation theory and configuration interaction: when to use them Multiconfiguration self-consistent field (MCSCF) Comparison of functionality of various codes including Gaussian 92, GAMESS, SPARTAN and DMol ---------------------------------------------------------------------------- 1996 Summer Workshops Registration Form ---------------------------------------------------------------------------- Participants may register by returning the following form or electronically. (http://www.cem.msu.edu/sumws/sumws.html) However, payment must be submitted as described below. Name: --------------------------------------------------------------------- Affiliation: -------------------------------------------------------------- Address (First Line): ----------------------------------------------------- Address (Second Line): ---------------------------------------------------- State: -------------------------------------------------------------------- Zip: ---------------------------------------------------------------------- Telephone: ---------------------------------------------------------------- Email: -------------------------------------------------------------------- Fax: ---------------------------------------------------------------------- Please indicate first, second or third choice: Electronic Structure Fee: $600 Visualization Fee: $400 July 8-10 July 11-12 -------------- --------------- July 15-17 July 18-19 -------------- --------------- July 22-24 July 25-26 -------------- --------------- Make checks payable to: "Michigan State University", in U.S. funds. Workshop fees include tuition, lecture, and laboratory materials. A limited number of partial tuition scholarships provided by the Materials Research Science and Engineering Center (MRSEC) and the office of the Vice Provost for University Outreach are available to faculty from four-year colleges. All workshop sessions are limited to six participants, and spaces are reserved based on receipt of this completed form and prepaid workshop fee(s). All registrations must be received by June 21. Complete housing reservation information and workshop details will follow upon workshop confirmation. For further information or to arrange special handicapper accommodations Mail registration form and please contact: fees to: Professor James F. Harrison MSU College of Natural Science Chemistry Department Outreach Programs Michigan State University 215 North Kedzie Lab East Lansing, MI 48824-1322 East Lansing, MI 48824 Phone: 1-517-355-9715 ext. 295 Fax: 1-517-353-1793 email: harrison@cemvax.cem.msu.edu Deadline: June 21 MSU is an Affirmative Action/Equal Opportunity Institution [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-mol-diversity@LISTSERV.ARIZONA.EDU Wed Feb 28 08:50:00 EST 1996 Date: Wed, 28 Feb 1996 08:37:49 EST From: Wendy Warr Subject: 96.07.22 2nd Combinatorial Synthesis Symposium To: SECOND COMBINATORIAL SYNTHESIS SYMPOSIUM University of Exeter, England, July 22-25, 1996 Speakers include R. Armstrong, D. Campbell, Affymax A. Ferguson, Tripos I. Hughes SB D. Gani, University of St. Andrews C. Newton, RPR D. Rees, Organon A. Smith, Merck, Sharp and Dohme K. Spear, Chiron Unnamed, Glaxo Wellcome M. Bradley, of Southampton P. Doyle, Glaxo Wellcome G. Lowe, Oxford University M. Kurth, University of California J. Peterson, Panlabs S. Shuttleworth, Chiroscience M. Sofia, Transcell N. Turner, University of Edinburgh M. Shapiro, Sandoz A. Mjalli, Ontogen Contact Anne Chammings, C. E. T., University of Exeter, Cotley, Streatham Rise, Exeter, Devon, EX4 4PE, UK tel. +44 (0)1392 411906 fax +44 (0)1392 436082 e-mail A.Chammings@exeter.ac.uk [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From huang@nissan.wavefun.com Mon Apr 29 14:07:00 EDT 1996 From: "Wayne Huang" Message-Id: <9604291106.ZM21324@nissan.wavefun.com> Date: Mon, 29 Apr 1996 11:06:17 -0700 Reply-To: huang@wavefun.com X-Mailer: Z-Mail (3.2.2 10apr95 MediaMail) To: CHEMISTRY@infomeister.osc.edu, sparlist@nissan.wavefun.com Subject: 96.07.24 Computational Chemistry Workshops ------------------------------------ | COMPUTATIONAL CHEMISTRY WORKSHOP | ------------------------------------ Intensive 3-day workshops focus on application of modern electronic structure methods to chemistry. Lectures will describe underlying theory, assess performance of modern electronic structure methods, outline practical strategies for doing calculations, and illustrate results of applications to diverse chemical problems. Laboratories provide hands-on experience using a wide selection experiments, as well as ample time to explore your own chemistry. Visualization and animation will also be presented for both educational demonstration and research presentation. Here are the summary of workshop information: _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ _/ _/ _/ COMPUTATIONAL CHEMSITRY WORKSHOPS _/ _/ _/ _/ Format: 3-day intensive workshop on electronic structure _/ _/ methods and applications, and hands-on molecular _/ _/ modeling laboratory on individual workstations. _/ _/ It will provide: _/ _/ _/ _/ o Concise summary of modern electronic structure _/ _/ methods _/ _/ o Assessment of range and performance of their _/ _/ applications _/ _/ o Hands-on experience in molecular modeling _/ _/ o Graphical Analysis of results _/ _/ o Visualization and animation of structures and _/ _/ reactions _/ _/ _/ _/ Schedule: June Workshop (1): June 12-14, 1996 (full) _/ _/ June Workshop (2): June 26-28, 1996 (full) _/ _/ July Workshop: July 24-26, 1996 _/ _/ September Workshop: September 4-6, 1996 _/ _/ November Workshop: November 6-8, 1996 _/ _/ _/ _/ Instructors: Lecture Section - Dr. Warren Hehre _/ _/ Lab Section - Dr. Wayne Huang _/ _/ _/ _/ Location: Wavefunction, Inc. Irvine, California, USA _/ _/ _/ _/ Fee: $1000 (50% off for academics, $500), which _/ _/ includes course registration, five computational _/ _/ textbooks and one animated CD-ROM, all breakfasts _/ _/ and lunches. _/ _/ _/ _/ Textbooks: o "Chemistry with Computation", Warren Hehre & _/ _/ Wayne Huang, 1995. _/ _/ _/ _/ o "A Laboratory Book of Computational Organic _/ _/ Chemistry", Warren Hehere, Alan Shusterman & _/ _/ Wayne Huang, 1996. _/ _/ _/ _/ o "Experiments in Computational Organic Chemistry"_/ _/ Warren Hehre, Lonnie Burke, Alan Shusterman and _/ _/ William Pietro, 1993. _/ _/ _/ _/ o "A Short Course in Modern Electronic Structure _/ _/ Methods", Warren Hehre, 1995. _/ _/ _/ _/ o Educational CD-ROM "SpartanLive - Visualization _/ _/ of Chemical Structures and Reactions", Tom Hehre_/ _/ Lonnie Burke, Wayne Huang & Warren Hehre, 1995. _/ _/ _/ _/ o "Practical Strategies for Electronic Structure _/ _/ Calculations", Warren Hehre, 1995. _/ _/ _/ _/ Information: Workshop WWW: http://www.wavefun.com/workshop.html_/ _/ or contact Wayne Huang for further information _/ _/ including detailed brochure and course curriculum._/ _/ Tel: (714)955-2120 Fax: (714)955-2118 _/ _/ E-mail: workshop@wavefun.com _/ _/ _/ _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ (Sorry for the bandwidth) -- +---------------------------------------------------------------------+ | Wayne Huang, Ph.D. | 18401 Von Karman, Suite 370 | | Computational Chemist | Irvine, California 92715 | | Wavefunction, Inc. | (714)955-2120 Fax: (714)955-2118 | | huang@wavefun.com | World Wide Web: http://wavefun.com | +---------------------------------------------------------------------+ [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Fri May 24 19:59:00 EDT 1996 From: Date: Fri, 24 May 1996 19:00:27 -0400 To: CHEMISTRY@infomeister.osc.edu Subject: 96.07.25 Scientific Visualization Reply-To: Dr. James F. Harrison The Chemistry Department, Michigan State University offers two workshops Concepts, Techniques & Applications of Electronic Structure Methods in Chemistry & Scientific Visualization Summer 1996 Schedule ---------------------------------------------------------------------------- Scientific Visualization An intensive 2 day workshop on the methods and techniques of scientific visualization. The workshop consists of lectures on visualization topics followed by a laboratory in which participants will gain practical experience in applying the concepts discussed in lecture. The workshop will be especially valuable to scientists and engineers who are interested in using visualization techniques in their data analysis and who want an overview of the procedures, scope, and limitations of scientific visualization. We will focus on the use of the visualization program Iris Explorer, which provides a powerful environment for visualizing 2- and 3-dimensional data sets using procedures that are independent of the means used to generate the data files being visualized. Each participant will have exclusive use of a Silicon Graphics workstation during the workshop and enrollment will be limited to six participants per course, ensuring individual attention. Course Fee $400 Fee includes tuition, lecture and laboratory materials. A limited number of partial tuition scholarships are available to faculty from four-year colleges. Workshop Instructors Mr. David Young, graduate assistant, Department of Chemistry, Michigan State University has degrees from MSU in Computational Mathematics and Chemistry and is working on his Ph.D. in Theoretical Chemistry. He has 4 years experience in using and teaching visualization techniques to undergraduate and graduate students in a variety of disciplines. Mr. Paul Reed, computer specialist, Department of Chemistry, Michigan State University has a B.S. in Computer Science from MSU and is working on his masters degree in Computer Science. He has five years experience in scientific visualization and has played a leading role in the development of the MSU Chemistry Visualization Facility. Dr. James F. Harrison (see previous page). Workshop Structure There will be a one-hour lecture and a three-hour laboratory each morning (8:00-12 noon) and afternoon (1:30-5:30) Topics to be discussed include: Explorer basics (modules, maps, libraries, linking modules, terminology) Building maps (data types, linking, strategy) Rendering (lights, colors, render modes, display modes) DataScribe (templates, glyphs, arrays, lattices, icons, procedure, limitations) Advanced Explorer topics (loops and scripting, building modules, customizing the setup parameter functions) Types of visualizations, (structure, 1D, 2D, 3D, vector quantities, animations) Colorizations (HSV vs. RGB, linear and nonlinear colormaps) ---------------------------------------------------------------------------- 1996 Summer Workshops Registration Form ---------------------------------------------------------------------------- Participants may register by returning the following form or electronically. (http://www.ccem.msu.edu/sumws/sumws.html) However, payment must be submitted as described below. Name: --------------------------------------------------------------------- Affiliation: -------------------------------------------------------------- Address (First Line): ----------------------------------------------------- Address (Second Line): ---------------------------------------------------- State: -------------------------------------------------------------------- Zip: ---------------------------------------------------------------------- Telephone: ---------------------------------------------------------------- Email: -------------------------------------------------------------------- Fax: ---------------------------------------------------------------------- Please indicate first, second or third choice: Electronic Structure Fee: $600 Visualization Fee: $400 July 8-10 July 11-12 -------------- --------------- July 15-17 July 18-19 -------------- --------------- July 22-24 July 25-26 -------------- --------------- Make checks payable to: "Michigan State University", in U.S. funds. Workshop fees include tuition, lecture, and laboratory materials. A limited number of partial tuition scholarships provided by the Materials Research Science and Engineering Center (MRSEC) and the office of the Vice Provost for University Outreach are available to faculty from four-year colleges. All workshop sessions are limited to six participants, and spaces are reserved based on receipt of this completed form and prepaid workshop fee(s). All registrations must be received by June 21. Complete housing reservation information and workshop details will follow upon workshop confirmation. For further information or to arrange special handicapper accommodations Mail registration form and please contact: fees to: Professor James F. Harrison MSU College of Natural Science Chemistry Department Outreach Programs Michigan State University 215 North Kedzie Lab East Lansing, MI 48824-1322 East Lansing, MI 48824 Phone: 1-517-355-9715 ext. 295 Fax: 1-517-353-1793 email: harrison@cemvax.cem.msu.edu Deadline: June 21 MSU is an Affirmative Action/Equal Opportunity Institution [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From amber-request@cgl.ucsf.EDU Wed Jan 3 14:40:00 EST 1996 From: "Marcela Madrid" Message-Id: <9601031424.ZM8253@gardel.psc.edu> Date: Wed, 3 Jan 1996 14:24:22 -0500 To: amber@cgl.ucsf.EDU Subject: 96.08.07 Molecular Mechanics and Dynamics workshop Methods and Applications of Molecular Mechanics and Dynamics to Molecules of Biological Interest; August 7-10, 1996. Instructors include Prof. Peter A. Kollman, UCSF, Dr. David Case, the Scripps Research Institute, Thomas Cheatham, UCSF, and Bill Ross, UCSF. General aspects of molecular mechanics and dynamics theory and software will be discussed. The program AMBER will be utilized extensively in demonstrations. For additional information on Biomedical Workshops, please refer to http://www.psc.edu/biomed/workshops.html Biomedical Workshops offered by the Pittsburgh Supercomputing Center typically consist of theoretical lectures taught by leaders in the respective scientific discipline, and extensive hands-on computer sessions. During the computer sessions, participants are able to work on the examples provided or on their own experimental data. Attendance is limited to 20 participants to allow one-on-one instruction and encourage scientific interactions and discussions. Application deadlines are six weeks prior to the workshop. Researchers nationwide are invited to apply. For additional information, please refer to http://www.psc.edu/biomed/workshops.html CONTACT INFORMATION: Nancy Blankenstein, Biomedical Program Assistant, (412)268-4960, blankens@psc.edu TO APPLY FOR THE WORKSHOP, please fill out the application form, and return all application materials six weeks before the workshop to: Biomedical Workshop Applications Committee Pittsburgh Supercomputing Center 4400 Fifth Avenue, Suite 230C Pittsburgh, PA 15213 ****************************************************************************** APPLICATION FORM - Biomedical Workshop PITTSBURGH SUPERCOMPUTING CENTER BIOMEDICAL SUPERCOMPUTING INITIATIVE METHODS AND APPLICATIONS OF MOLECULAR MECHANICS AND DYNAMICS TO MOLECULES OF BIOLOGICAL INTEREST WORKSHOP APPLICATION FORM Name: ________________________________________________________________ Affiliation: ________________________________________________________________ Address: ________________________________________________________________ (Business) ________________________________________________________________ ________________________________________________________________ (Home) ________________________________________________________________ Telephone: ____________________________ ______________________________ (Business) (Home) *Social Security Number: _______-_____-_______ Citizenship:___________________ Electronic Mail Address:_______________________________________________________ Status: ___Graduate ___Post-doctoral Fellow ___Faculty ___Other (specify) Please indicate specifically any special housing, transportation or dietary arrangements you will need: ___________________________________________________ How did you learn about this workshop:_________________________________________ REQUIREMENTS: pleted application form and a cover letter. The letter should describe, in one or two paragraphs, your current research, and how participating in the workshop will enhance this research. Please include a brief statement describing your level of experience with computers. Faculty members, staff and post-docs should provide a curriculum vitae. Graduate students must have a letter of recommendation from a faculty member. Please return all application materials *Disclosure of Social Security Number is voluntary. PSC does not discriminate on the basis of race, color, religion, sex, age, creed, national or ethnic origin, or handicap. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From moncrief@mailer.scri.fsu.edu Thu May 2 08:30:00 EDT 1996 Date: Thu, 2 May 1996 08:20:29 -0400 To: jkl@osc.edu Subject: 96.08.12 NATO ASI "Computational Molecular Science" Cc: moncrief@mailer.scri.fsu.edu, sw3@unichem.cc.rl.ac.uk NATO Advanced Study Institute ------ Problem Solving in COMPUTATIONAL MOLECULAR SCIENCE Molecules in Different Environments ------ Bad Windsheim, Germany 12th - 22nd August, 1996 Organized by GHF Diercksen, Max-Planck-Institut fur Astrophysik, Garching S. Wilson, Rutherford Appleton Laboratory, Oxon Scientific Programme. This NATO Advanced Study Institute aims to provide researchers in the molecular sciences with the necessary background to make intelligent use of the computational methods available by performing reliable calculations of an appropriate accuracy and making a considered interpretation of the data so obtained. In pursuit of this objective, the traditional methodology-orientated approach to the subject will be abandoned in favour of applications-orientated lecture courses. The lectures will be of two types: (i) descriptions of recipes for practical investigations, (ii) reviews of the physical content of tractable computational methods. The lecture courses describing recipes for attacking particular problems will cover:- * Fine and hyperfine structure; spin properties of molecules * Rydberg spectra of atoms, molecules and clusters * Electronic spectra of large molecules * Molecular properties and spectra in solution * Heterogeneous catalysis * Chemical reactions on surfaces * Nuclear magnetic resonance studies The lecture courses reviewing the physical content of computational methods will include:- * Molecular properties in different environments * Ab initio quantum chemical methods * Semi-empirical quantum chemical methods * Relativistic quantum chemical methods * Models for simulating molecular properties in condensed systems Substantial periods will be made available for discussions and informal seminars since these activities have been found to be an invaluable adjunct to the formal lecture courses at previous Advanced Study Institute in this area. Lecturers The faculty of the Advanced Study Institute will include: * C.R.A. CATLOW, The Royal Institution, London * G.H.F. DIERCKSEN, Max-Planck-Institut fur Astrophysik, Garching * J. GAUSS, Universitat Karlsruhe * J. KARWOWSKI, Nicholas Copernicus University, Torun * M. KARELSON, University of Tartu * C. MARIAN, Universitat Bonn * B.T. SUTCLIFFE, University of York * S. WILSON, Rutherford Appleton Laboratory * M.C. ZERNER, University of Florida Accommodation Accommodation has been arranged at the Kongress_Hotel Residenz, Bad Windsheim. The cost of full board and accommodation in shared double rooms for the entire Advanced Study Instiute is DM1430 per person. For a single room the cost is DM 1760. Bad Windsheim is a small town located about 55 km from Nurnberg and conveniently reached from the international airport at Nurnberg. Participants who plan to be accompanied by their spouse or families should arrange additional accommodation directly with Kongress-Hotel Residenz, Erkenbrechtallee, D-8532 Bad Windsheim (Tel: 0 98 41/91-1; Fax: 0 98 41 9 16 63) Applications All applications and correspondence should be addresses to Dr. S. Wilson, Rutherford Appleton Laboratory, Chilton, Oxfordshire OX11 0QX, U.K.; Fax +44-1235-446626; e-mail: nato@rl.ac.uk; http://violet.cc.rl.ac.uk/sw3/nato.html. Since attendance is limited to about 65 persons, early application is encouraged and should in no case be received later than 31st May, 1996. Applications can be made on the form below. In the case of junior scientists and students at least one letter of recommendation is required. Funds are available to cover part of the subsistence expenses of the participants from NATO Countries and from NATO Co-operation Partner Countries. It is anticipated that participants should be able to obtain grants covering their travel expenses and part of their living expenses from their institutions. There is no registration fee but a deposit of DM100 will be charged in advance on acceptance. Cheques should be made payable to "NATO ASI, Bad Windsheim. U.S. participants may be eligible for travel awards from the National Science Foundation. "To be eligible for a travel award, an individual must be a United States citizen or permanent resident alien, and must not have earned a Ph.D. earlier than three years prior to the ASI. In addition, attendance at the Institute must constitute the nominee's primary purpose for travel to Europe, and nominees must use a U.S. flag carrier when such a service is available." Successful applicants will be informed by the end of June, 1996. Application Form Surname First name(s) Title Age Sex Nationality Address Academic qualifications Field of research Publications Does your participation depend on support from NATO funds ? Yes/No If "Yes", indicate minimum support required Applications should be sent, as soon as possible, and certainly before 31st May, 1996, to nato@rl.ac.uk [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Fri Dec 1 14:47:00 EST 1995 Subject: 96.08.13 3rd UNAM-Cray Supercomputing Conference To: CHEMISTRY@infomeister.osc.edu From: gerardo@houston.cray.com (Gerardo Cisneros) ========== for more info check: ======================== http://www.super.unam.mx/super/symposium/simposio96.html ======================================================== +---------------------------------------------------------------+ | | | ----THIRD UNAM-CRAY SUPERCOMPUTING CONFERENCE---- | | ----------------------------------------- | | | | | | C O M P U T A T I O N A L C H E M I S T R Y | | | | | | A symposium to be held in Mexico City | | from August 13th through the 16th, 1996 | | | | First Announcement (Please post and circulate) | | Abstract deadline: 4 February 1996 | | extended untill March 3, 1996 | +---------------------------------------------------------------+ SCIENTIFIC COMITTEE/INVITED SPEAKERS: Dr. Ren\'e Ba\~nares-Alc\'antara, University of Edinburgh, UK Dr. Ludger Br\"ull, Bayer AG, Germany Dr. Carlos Bunge, Instituto de F\'{\i}sica, UNAM, M\'exico Dr. Michel Dupuis, Pacific Northwest Laboratory, USA Dr. Roger Elliott, Oxford University, UK Dr. Charlotte Froese Fischer, Vanderbilt University, USA Dr. Per-Olov L\"owdin, Uppsala University, Sweden, and U. of Florida, USA Dr. Matti Manninen, University of Jyv\"askyl\"a, Finland Dr. Octavio Novaro, Instituto de F\'{\i}sica, UNAM, M\'exico Dr. Dennis R. Salahub, University of Montreal, Canada Dr. Mark A. Stadtherr, University of Illinois at Urbana-Champaign, USA Dr. Michael D. Zerner, University of Florida, USA ORGANIZING COMITTEE: Dr. Alberto Alonso, Direcci\'on General de Servicios de C\'omputo Acad\'emico (DGSCA), UNAM Dr. Enrique R. Baz\'ua, Facultad de Qu\'{\i}mica, UNAM Dr. Miguel Castro, Facultad de Qu\'{\i}mica, UNAM Dr. Juan Antonio Cogordan, Instituto de Qu\'{\i}mica, UNAM Dr. Gerardo Cisneros S., Cray Research de M\'exico, S.A. de C.V. Dr. Alejandro Pisanty, Comit\'e Asesor de C\'omputo, UNAM Dr. Chumin Wang Chen, Instituto de Materiales, UNAM ----------------------------------------------------------- The goal of the supercomputing conference on Computational Chemistry is to address the state-of-the-art in computational methodologies in chemistry and chemical engineering. Emphasis will be made on the problems that arise when the studied systems are large or when chemically accurate calculations are desired, and when attempts are made to include in the calculations most of the effects (solvent, electric fields, etc.) that surround a molecule or system in a real situation. We hope that this event will offer an opportunity for a critical review of the most recent advances in quantum chemistry and process modelling methodologies as well as help to provide orientation in the search for guidelines and future trends in the field. TOPICS I. Ab initio, DFT, semiempirical, and other methods for the calculation of the electronic structure and properties of atoms, molecules and solids. II. Simulations of molecules and solids by molecular dynamics and MonteCarlo methods. III. Catalysis -- ligand activation in homogenous and heterogeneous systems. IV. Chemical Engineering process modelling. ----------------------------------------------------------- REGISTRATION The conference registration fee is US$300.00 which includes a copy of the proceedings and a ticket for the closing dinner. A limited number of grants for partial support of attendance and/or travel expenses will be available. Please indicate if you need financial assistance before May 3, 1996. Please fill in the following form and return by e-mail to: simposio@servidor.unam.mx +---------------------------------------------------------------+ | REGISTRATION FORM | | | | ----THIRD UNAM-CRAY SUPERCOMPUTING CONFERENCE---- | | ----------------------------------------- | | | | | | C O M P U T A T I O N A L C H E M I S T R Y | | | | | | A symposium to be held in Mexico City | | from August 13th through the 16th, 1996 | | | +---------------------------------------------------------------+ Name (last, first): E-mail address: Institution: Address: Phone: Fax: Do you intend to present a contribution? Yes ____ No ____ Title of contribution: DEADLINE FOR ABSTRACT SUBMISSION: 4 February 1996 (E-MAIL SUBMISSION PREFERRED). DEADLINE FOR FULL PAPERS: 13 August 1996 ---------------------------------------------------------------------- Contact Address: 3rd UNAM-CRAY Supercomputing Conference DGSCA/UNAM Apdo. Postal 20-059 01000 Mexico, D.F. MEXICO Electronic Mail: simposio@servidor.unam.mx Fax: (+52+5) 622-8043 ----------------------------------------------------------------------- Announcement submitted by -- Dr. Gerardo Cisneros |Cray Research de M'exico, S.A. de C.V. Technical Services Mgr. |Tuxpan 10-403, Col. Roma Sur gerardo@cray.com |06760 M'exico, D.F. (+52+5)622-8584 |MEXICO [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Fri Mar 1 14:18:00 EST 1996 From: Date: Fri, 01 Mar 1996 10:10:29 -0500 (EST) Subject: 96.08.14 Molecular Modeling In the Classroom Symposium To: chemistry@osc.edu "Molecular Modeling in the Classroom" A Symposium for Exchange of Ideas, Problems and Success Stories Regarding the Integration of Molecular Modeling into the Chemistry Curriculum To be held at the New England Regional Meeting of the ACS, Wednesday and Thursday, August 14th and 15th. Danbury, Connecticut. Have you begun to use a modeling programs in your organic, biochemistry, physical or inorganic courses? What have you been using? How have your students responded? Would you like to discuss the efforts of others in this area? The Symposium will include formal presentations (What works, What doesnUt work) and RbreakoutS sessions dedicated to simply exchanging ideas. INTERESTED? Want to present a Paper? Send a brief description of your proposed topic to the Program Chair for the NERM Meeting. Include your name, title, contact address and phone, and wether you prefer a paper or poster. Al Adler Department of Chemistry WCSU, Danbury CT 06810 (203) 938-2920 fax (203) 938-9541 OR you can respond directly to the Symposium Chair (email is fine): L. Kraig Steffen Dept. of Chemistry Fairfield University Fairfield, CT 06430 203 254 - 4000 x 2254 203 254 4034 (fax) email: lsteffen@fair1.fairfield.edu CHECK OUT the Western Connecticut WWW page for more information: WWW: http://192.160.244.139/chem/nerm26.html ------------------------------------------------------------- Here is the Final Program for the 3rd UNAM-CRAY Supercomputing Conference, "Computational Chemistry". This information, along with abstracts, is available on the WWW at http://www.super.unam.mx/super/symposium/simposio96.html A registration form and hotel information are included. We hope to see you in Mexico. Saludos, Gerardo -- Dr. Gerardo Cisneros |Cray Research de Mexico, S.A. de C.V. Senior Scientist |Insurgentes Sur 1685-704, Col. Guadalupe Inn gerardo@cray.com |01020 Mexico, D.F. (+52+5)622-8584 |MEXICO ------------------------------------------------------------------------- Monday, August 12 Afternoon-Evening: Registration, Royal Hotel Pedregal 20:00 Welcoming Cocktail, Royal Hotel Pedregal - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Tuesday, August 13 8:30 Opening ceremony Auditorio "Carlos Graef", Amoxcalli, Facultad de Ciencias, Universidad Nacional Aut\'onoma de M\'exico (UNAM) 9:00 (Invited talk) Per-Olov L\"owdin, University of Uppsala and University of Florida "On the Use of Resolvent Methods and Inner Projections in the Development of Computational Quantum Chemistry in the Future" 10:00 Claudia Mancera, J. A. Cogordan and Roberto Martinez, UNAM "Molecular Dynamics Simulations of B-DNA Intercalator Complexes" 10:30 Carlos Kubli-Garfias, UNAM "Ab Initio Study of Testosterone Conformers" 11:00 Coffee Break 11:30 (Invited talk) Dennis R. Salahub, University of Montreal "Opportunities for HPCC Involving DFT" 12:30 Jorge Seminario, University of New Orleans "A Combined DFT/MD Procedure for the Study of Energetic Materials" 13:00 Ang\'elica Zacar\'\i as and Miguel Castro, UNAM "Density Functional Study of Fe-N$_2$, Fe$_2$-N$_2$ and Fe$_2$S$_2$-N$_2$" 13:30 Lunch Break 15:30 (Invited talk) R. J\'auregui, C.F. Bunge and E. Ley-Koo, UNAM "Theory of the N-electron Dirac equation with two-body interactions" 16:30 Coffee Break 17:00 Ajay C. Limaye, University of Pune "Parallel MP2 Energy Evaluation: A Simulated Shared Memory Approach on Distributed Memory Parallel Machines" 17:30 B. Dietz, T. H. Seligman and M. Lombardi, UNAM "The Rydberg Molecule: A Model Case for the Study of Chaos in Structure and Scattering" - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Wednesday, August 14 9:00 (Invited talk) Ludger Br\"ull, Bayer AG "Optimization of entire chemical production plants" 10:00 Diana Guenzburguer, Centro Brasileiro de Pesquisas Fisicas "Electronic structure and hyperfine properties of molecules and solids by cluster methods" 10:30 Andrea Gerson, University of South Australia "The Surface Modification of Kaolinite using Water Vapour Plasma" 11:00 Coffee Break 11:30 (Invited talk) Roger Elliott, Oxfor University "The development of supercomputing in the UK---past, present and future?" 12:30 Marek T. Michalewicz and Roger W. Brown, CSIRO and Cray Research, Inc. "Electronic Structure Computations of Very Large Non-Periodic Atomic Systems on PVP and MPP CRAY Architectures" 13:00 M. Cruz, M. R. Beltr\'an, C. Wang and J. Tag\"ue\~na-Mart\'\i nez, UNAM "Computational Modelling of Electronic and Optical Properties in Porous Silicon" 13:30 Lunch Break 15:30 (Invited talk) Charlotte Froese Fischer, Vanderbilt University "Large Scale Atomic Structure Calculations" 16:30 Coffee Break 17:00 Elena Charro and Inmaculada Mart\'{\i}n, Universidad de Valladolid "Systematic Trends of Silicon Sequence: a Relativistic Quantum Defect Orbital Study" 17:30 Gerardo Cisneros and Carlos F. Bunge, Cray Research de Mexico and UNAM "Analysis and evaluation of CI matrices in terms of indicial structures for singly and doubly excited substitutions from a closed shell determinant" - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Thursday, August 15 9:00 (Invited talk) Mark A. Stadtherr and Jayarama U. Mallya, U. of Notre Dame and Cray Research, Inc. "Computational Strategies for Chemical Process Engineering Using Parallel/Vector Supercomputers" 10:00 G.M. Ostrovsky, Yu.M. Volin and D.V. Golovashkin, Karpov Institute of Physical Chemistry, NIFHI "Optimization of chemical processes under uncertainty" 10:30 Jason Lye, Harold S. Freeman and David Hinks, North Carolina State University "Computational Chemistry Applied to Synthetic Dyestuffs" 11:00 Coffee Break 11:30 (Invited talk) S. B. Trickey, University of Florida "Simple DFT-LSDA Modelling of the Molecular-like Aspects of Ultra-thin Film Properties" 12:30 J. F. Rivas-Silva, A. Flores-Riveros, M. Berrondo and A. Ayuela, UNAM, Brigham Young University and Technishe Universit\"at Dresden "Optical Properties of Ce$^{+3}$ Embedded in a LIGDBO crystal" 13:00 A. F. Kovalenko, UNAM "Scattering of a Carrier by a Charged Center Situated Near a Semiconductor-Insulator Interface" 13:30 Lunch Break 15:30 (Invited talk) Michel Dupuis, Pacific Northwest Laboratory "Ab Initio Study of Mixed-Valence Complexes" 16:30 Coffee Break 17:00 M.T. Michalewicz, D.A. Winkler, M. Brunger, I.E. McCarthy and W. von Niessen CSIRO, Flinders University of South Australia and Technische Universit\"at Braunschweig "A UniChem and Electron Momentum Spectroscopy Investigation into the Valence Electronic Structure of trans 1,3 Butadiene" 17:30 Sundaravel P. Ananthavel and Manjunatha S. Hegde, Indian Institute of Science "Ab-initio MO studies of Donor-Acceptor and Hydrogen Bonded Complexes" - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Friday, August 16 9:00 (Invited talk) Ren\'{e} Ba\~{n}ares-Alc\'{a}ntara, University of Edinburgh "A Model of the Chemical Engineering Design and Modelling Processes" 10:00 Luis Javier Alvarez, Jorge E. S\'anchez-S\'anchez, Javier Fern\'andez-Sanz and Jos\'e Antonio Odriozola, UNAM, Universidad de Sevilla and CSIC "A Critical Review of Gamma-Alumina Quantum Mechanical and Molecular Dynamics Studies" 10:30 Orest Pizio and Andrij Trokhymchuk, UNAM "Solution of integral equations and Monte Carlo simulations for the models of chemically associating fluids at interfaces" 11:00 Coffee Break 11:30 (Invited talk) Matti Manninen, University of Jyv\"askyl\"a (Title to be confirmed) 12:30 Simon C. Potter, Dominic J. Tildesley, Andrew N. Burgess and Steve C. Rogers University of Southampton, University of London Imperial College od Science, Technology and Medicine; and ICI Chemicals and Polymers Ltd. "Molecular dynamics simulation of difluoromethane: orthobaric densities, enthalpies and structure" 13:00 Ignacio L. Garz\'on and Alvaro Posada-Amarillas, UNAM and Universidad de Sonora "Molecular Dynamics Study of the Structural Properties of Liquid and Amorphous Ni" 13:30 Lunch Break 15:30 (Invited talk) Walter R. Johnson, University of Notre Dame "Relativistic Many-Body Calculations of Atomic Energy Levels and Transition Probabilities" 16:30 Coffee Break 17:00 Milton Medeiros and Maria Eugenia Costas, UNAM "Monte Carlo Study of a Polarizable Model for Water" 17:30 Flor Marina Poveda and Fernando Ruette, Universidad Nacional de Colombia and Centro de Qu\'{\i}mica (Venezuela) "Theoretical Modelling of Hydrogenation Reactions of CH$_n$ ($n=0, 1, 2, 3$) Fragments on a Nickel Catalyst" - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Poster I -- Tuesday and Wednesday, August 13-14. L. H. Rodr\'{\i}guez-Merino and J. F. Rivas-Silva, Universidad Aut\'onoma de Puebla "Absorption and Emission of Alkali-Halides Doped With Thalium Through HF and DFT Approaches: A Comparison" J. Carlos Ruiz-Su\'arez, J. Torres-Jim\'enez y L. G. Ruiz-Su\'arez CINVESTAV-IPN, ITESM-Morelos and UNAM "Genetic Optimization of Random Kinetic Mechanisms" Christof Jung, UNAM "The role of unstable invariant sets in chemical reactions" B. Dietz, F. Leyvraz and T. H. Seligman, UNAM "The Transition from the Harmonic Oscillator to Chaos" K. Michaelian and E. Ram\'{\i}rez-Jaramillo, UNAM "Evolving Crystals with Genetic Al\-go\-rithms" Andrij Trokhymchuk, UNAM "Application of the Integral Equation Theory for the Treatment of Long-Range Forces in Computer Simulation of Liquids with Electrostatic Interactions" Isidoro Garc\'\i a-Cruz, V\'\i ctor Uc-Rosas and Annik Vivier-Jegoux Instituto Mexicano del Petr\'oleo and Universidad Aut\'onoma Metropolitana---Iztapalapa "Model calculations for alcane hydrogen abstractions by OH radicals" Esther Agacino, Pablo de la Mora and Miguel Castro, UNAM "Theoretical Study of Carbon Clusters" Jes\'us Hern\'andez-Trujillo, Miguel Costas and Fernando Colmenares, UNAM "Pseudopotential MP2 Ab Initio Calculations of the Benzene-Hexafluorobenzene Complex" Maria Eugenia Costas, Estrella Ramos and Rodolfo Acevedo-Ch\'avez UNAM and Universidad Au\'onoma de Puebla "DFT Study of Purine-type Heterocycles: Hypoxanthine and Allopurinol" Joel Ireta and Marcelo Galv\'an Universidad Aut\'onoma Metropolitana---Iztapalapa "Plane waves basis sets in the description of diatomic anions and valence charge density" - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Poster II -- Thursday and Friday, August 15-16. Kanidtha Hansongnern, Orawan Sirichote, Robert L. Metcalf, Philip A. Lewis, Chatchai Jantaraprim and Susan Gustafson Prince of Songkla University, University of Illinois and Cray Research, Inc. "Theoretical Studies of Some Attractants as a Probe for Receptors in the Southern Corn Rootworms (SCR)" Shridhar R. Gadre, Ajay C. Limaye and Savita S. Pundalik University of Pune "Molecular Tailoring Approach for Simulation of Electrostatic Properties and Molecular Recognition Studies" "MoO3 and a theoretical electronic calculation" Donald Homero Galv\'an, UNAM Carlos Quintanar, E. Mu\~noz, R. Gleason, J. L. Bold\'u and Miguel Castro, UNAM "Density Functional Calculations for a Mn Impurity in Cubic Symmetry Sites of NaCl" Eduardo Jardon, Fernando Colmenares, Manuel Martinez-Magadan and Octavio Novaro UNAM and Instituto Mexicano del Petr\'oleo "Theoretical Study of the Interaction of the Hydrogen Molecule with Sulfur Systems of Iron and Molybdenum." Pablo de la Mora, Sabina Ruiz and Miguel Castro, UNAM "Vibrational analysis of the Cu(2)-O(4)-Cu(1)-O(4)-Cu(2) cluster of the YBa$_2$Cu$_3$O$_7$ superconductor" A. A. Huerta and J. A. Cogordan, UNAM "Analysis of Water Distribution Around DNA-Triplex Molecules" L. E. Sansores and Roberto Salced, UNAM "Electronic Structure of the 4n{$\pi$} + 4n{$\pi$} Cyclobutadienoquinone" Gerardo G. Naumis, C. Wang and R. A. Barrio, UNAM "Renormalization Approach to Electronic Properties of Large Quasiperiodic Lattices" Rene Fournier, University of Nevada Las Vegas "Theoretical study of the photoabsorption and photodetachment spectra of niobium clusters" ------------------------------------------------------------------------- REGISTRATION The conference registration fee is US$300, which includes a copy of the proceedings and a ticket for the closing dinner. There will be a reduced registration fee for students of domestic academic institutions. Please fill in the following form and return by e-mail to: simposio@servidor.unam.mx +---------------------------------------------------------------+ | REGISTRATION FORM | | | | ----THIRD UNAM-CRAY SUPERCOMPUTING CONFERENCE---- | | ----------------------------------------- | | | | C O M P U T A T I O N A L C H E M I S T R Y | | | | A symposium to be held in Mexico City | | from August 13th through the 16th, 1996 | +---------------------------------------------------------------+ Name (last, first): E-mail address: Institution: Address: Phone: Fax: ---------------------------------------------------------------------- Contact Address: 3rd UNAM-CRAY Supercomputing Conference DGSCA/UNAM Apdo. Postal 20-059 01000 Mexico, D.F. MEXICO Electronic Mail: simposio@servidor.unam.mx Fax: (+52+5) 622-8043 ----------------------------------------------------------------------- HOTEL INFORMATION A block of rooms has been reserved at the Royal Hotel Pedregal, which is a five-star hotel near the UNAM main campus. The rate per night will be Mex$494.50, Value Added Tax (15%) included. At the current rate of exchange this is about US$66.00. Transportation will be provided between the hotel and the Amoxcalli building where the conference sessions will be held. Attendees are requested to make their own reservations directly with the hotel. MAKE SURE YOU MENTION THE "UNAM-CRAY II" GROUP RATE WHEN MAKING YOUR RESERVATION. Name, address and numbers at the hotel follow: Royal Hotel Pedregal Periferico Sur 4363 Col. Jardines en la Monta~na 14210 Mexico, D.F. MEXICO Phone: (+52+5)726-9036 Fax: (+52+5)645-7964 ----------------------------------------------------------------------- [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From eising@igc.phys.chem.ethz.ch Mon May 20 16:31:00 EDT 1996 Date: Mon, 20 May 1996 15:26:28 -0400 Message-Id: From: jeanne@tc.cornell.edu (Jeanne C. Butler) Subject: 96.08.19 Wrkshp Adv. Topics in High Performance Computing +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Workshop on Advanced Topics in High Performance Computing + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Cornell Theory Center Cornell University, Ithaca, NY Monday, August 19 - Wednesday, August 21, 1996 Registration deadline: July 15, 1996 The Cornell Theory Center (CTC), a nationally funded high performance computing and communications center, is offering three days of lecture and discussion that take an in-depth look at specific topics in high performance computing. This workshop is intended for intermediate and expert parallel programmers who are actively involved in research that will benefit from the topics presented. The planned session titles are: - Multigrid Methods - Object-Oriented Methods for the Solution of Partial Differential Equations - A Parallel Partial Differential Equation Solver for Fluid Dynamics Computations - Special Topics in HPF Programming - Domain Decomposition and Parallel Code Optimization - Quantum Monte Carlo Methods for Continuum Systems - Data Explorer for Scientific Visualization - Iterative Methods For more information on this workshop and access to the registration form, please see http://www.tc.cornell.edu/Events/Advanced.Aug96/ [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From iiv@mmlds1.pha.unc.edu Thu Mar 28 23:27:00 EST 1996 Date: Thu, 28 Mar 1996 23:38:03 -0500 (EST) From: Iosif Vaisman To: CCL Subject: 96.08.20 ACS Course in Molecular Modeling: Methods and Techniques The American Chemical Society Short Course Molecular Modeling: Methods and Techniques Two Sessions: May 21-24, 1996 and August 20-23, 1996 Laboratory for Molecular Graphics and Theoretical Modeling College of Pharmacy, University of Texas at Austin Eleven previous four-day "hands-on" short courses have been offered with over 275 registrants from diverse backgrounds in the chemical, biological, and biomedical fields of research and teaching. Each student will have their own Silicon Graphics workstation and access to desktop computers for the duration of the short course. There will be daily "hands-on" laboratory sessions so YOU can work with state-of-the-art hardware and software. Topics: Molecular Mechanics Calculations, Molecular Mechanics Parameterization, Quantum Mechanics Calculations, Conformational Searching, Drug Design, Pharmacophore Development, 3D Databases, 3D Searching Strategies, and Combinatorial Chemistry Concepts Who Should Attend? Anyone wanting to know more about molecular structure calculations, pharmacophore design, 3D database searching, and structure-function relationships. The course has been designed primarily for experimental scientists in industry or academics with a background in the chemical, biological, and/or biomedical sciences. Software: MM2/MM3, SYBYL, INSIGHT/DISCOVER, QUANTA/CHARMm, SPARTAN, ISIS, CONCORD, CAChe, and more Lecturers J. Phillip Bowen (University of Georgia) Norman L. Allinger (University of Georgia) Dennis Liotta (Emory University) Alex Tropsha (University of North Carolina) Warren Hehre (Wavefunction, Inc.) Bob Pearlman (University of Texas at Austin) Osman Guner (Molecular Design) Call the ACS Education Services/Short Course Office at (800) 227-5558 or (202) 872-4508 or FAX (202) 872-6336 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-chemistry@osc.edu Tue May 7 15:20:00 EDT 1996 Date: Tue, 7 May 1996 15:18:36 -0400 (EDT) From: Marcella Madrid To: chemistry@osc.edu Subject: 96.08.25 Sequence Analysis workshops offered at the PSC NUCLEIC ACID AND PROTEIN SEQUENCE ANALYSIS WORKSHOPS FOR BIOMEDICAL RESEARCHERS PITTSBURGH SUPERCOMPUTING CENTER Biomedical Workshops offered by the Pittsburgh Supercomputing Center typically consist of theoretical lectures taught by leaders in the respective scientific discipline, and extensive hands-on computer sessions. During the computer sessions, participants are able to work on the examples provided or on their own experimental data. Attendance is limited to 20 participants to allow one-on-one instruction and encourage scientific interactions and discussions. Researchers nationwide are invited to apply. For additional information, please refer to http://www.psc.edu/biomed/workshops.html CONTACT INFORMATION: Nancy Blankenstein, Biomedical Program Assistant, (412)268-4960, blankens@psc.edu The following two Sequence Analysis workshops will be offered this summer: *****ADVANCED NUCLEIC ACID AND PROTEIN SEQUENCE ANALYSIS: August 25-28.****** Open to researchers who have previously attended one of the PSC's annual "Nucleic Acid and Protein Sequence Analysis" workshops or who have appreciable experience with computerized sequence analysis. The workshop will build on previous experience to teach techniques for analyzing families and superfamilies of genes and proteins. Leaders are: Dr Stephen H. Bryant, National Center for Biotechnology Information, National Library of Medicine Dr. Michael Gribskov, San Diego Supercomputer Center and Dr. Hugh B. Nicholas Jr., Pittsburgh Supercomputing Center. Financial Information : Hotel accommodations during the workshop for researchers affiliated with U.S. academic institutions will be paid by our NIH grant. Complimentary breakfast and lunches will also be provided. There is NO REGISTRATION FEE for this workshop. All other costs incurred in attending (travel, other meals, etc.) are the responsibility of the individual participant. APPLICATION DEADLINE: July 10, 1996. ********** PITTSBURGH SUPERCOMPUTING CENTER WORKSHOPS FOR BIOMEDICAL RESEARCHERS APPLICATION Workshop I am interested in attending:_______________________________________ Name: ______________________________________________________________ Affiliation: ______________________________________________________________ Address: ______________________________________________________________ (Business) ______________________________________________________________ ______________________________________________________________ (Home) ______________________________________________________________ Telephone: ____________________________ ____________________________ (Business) (Home) *Social Security Number: _______-_____-_______ Citizenship:_________________ Electronic Mail Address:_____________________________________________________ Status: ___Graduate ___Post-doctoral Fellow ___Faculty ___Other (specify) Please indicate specifically any special housing, transportation or dietary arrangements you will need: __________________________________________ How did you learn about this workshop:_______________________________________ REQUIREMENTS: Applicants must submit a completed application form and a cover letter. The letter should describe, in one or two paragraphs, the sequence analysis problems encountered in your research, and how participating in the workshop will enhance this research. Please include a brief statement describing your level of experience with computers. Faculty members, staff and post-docs should provide a curriculum vitae. Graduate students must have a letter of recommendation from a faculty member. Please return all application materials to: Biomedical Workshop Applications Committee Pittsburgh Supercomputing Center 4400 Fifth Avenue, Suite 230C Pittsburgh, PA 15213 Direct inquiries to: Nancy Blankenstein, blankens@psc.edu or 412/268-4960. *Disclosure of Social Security Number is voluntary. PSC does not discriminate on the basis of race, color, religion, sex, age, creed, national or ethnic origin, or handicap. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From grfamini@cbdcom.apgea.army.mil Tue Oct 18 20:09:46 1994 Date: Tue, 18 Oct 94 20:04:31 EDT From: George R Famini To: chemistry@osc.edu Subject: 96.08.25 American Chemical Society, Orlando Message-ID: <9410182004.aa11181@cbdcom.apgea.army.mil> American Chemical Society Computers in Chemistry Division Boston Meeting, August 18-23, 1996 Program Chair: George R. Famini, U.S. Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, Aberdeen Proving Ground, MD 21010; Voice: (410)671-2552; Fax: (410)671-2014; email: grfamini@apgea.army.mil. Four (4) copies of 150-word abstract (Original on ACS Abstract Form) are due by April 19, 1996 to respective session or symposium chairpersons. Pedagogical Session on Computational Chemistry - Dr. Angelo Rossi, IBM Watson Research Center, Yorktown Heights, NY The Human Genome - Dr. Michael N. Liebman, Amoco Technology Group, Amoco Research Center, Mail Code F-2, Warrenville Rd and Mill St, Box 3011, Naperville, IL 60566; voice: (708) 961-7850; fax: (708) 420-3845; email: mliebman@amoco.com. De Novo Drug Design - Dr. Mark A. Murcko, Vertex Pharmaceuticals Inc., 40 Alston St., Cambridge, MA 02139; voice: 617-576-3111; fax: 617-576-2109; email: markm@portal.vpharm.com. Polymer Modeling - George R. Famini, US Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, APG, MD 21010; voice: 410)671-2552; Fax: (410)671-2014; email: grfamini@apgea.army.mil. Atmospheric Modeling - Dr. Amram Golombek, Israel Institute for Biological Research, Box 19, 70450 Ness-Ziona, ISRAEL; phone: (972)8-381656; fax: (972)8-401404; email: golombek@wind.mit.edu. Elucidation of Organic Mechanisms by Ab Initio Methods - Dr. Jeffrey Evanseck, University of Miami, Department of Chemistry, 1301 Memorial Drive, Coral Gables, FL 33124; voice: (305)28402194; fax: (305)284-2174; email: jevansec@umiami.ir.miami.edu. Molecular Dynamics and Free Energy Pertubation Methods - Dr. Alexander Tropsha, Director, Laboratory for Molecular Modeling, CB #7360, Beard Hall, School of Pharmacy, University of North Carolina, Chapel Hill, NC 27599; voice: (919)966-2955; fax: (919)966-6919; email: tropsha@gibbs.oit.unc.edu. Verification and Validation of Molecular Modeling Algorithms - George R. Famini, US Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, APG, MD 21010; voice: 410)671-2552; Fax: (410)671-2014; email: grfamini@apgea.army.mil. * General Computational Chemistry - Poster and/or Oral Sessions - Dr. George R. Famini, US Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, APG, MD 21010; voice: 410)671-2552; Fax: (410)671- 2014; email: grfamini@apgea.army.mil. =============================================================== New information about Division of Chemical Information programs is available on the CINF home page. Included is a "call for papers" for Orlando and NCIS96 (National Chemical Information Symposium) program and registration information. In case you haven't already bookmarked the CINF page, here's the URL: http://www.lib.uchicago.edu/~atbrooks/CINF/cinfhome.html Are your students ready to cruise the information superhighway, or will they be at a rest stop while others zip by? To learn about techniques and resources for teaching chemical information (both print and electronic), register for the ACS Division of Chemical Information's workshop: TEACHING CHEMICAL INFORMATION WORKSHOP TIPS AND TECHNIQUES DATE: Sunday, August 25, 1996 LOCATION: ACS National Meeting, Orlando, FL TIME: 1:00 - 5:00 pm PLACE: Orange County Convention Center, Rm 221B REGISTRATION FEE: $35.00 TOPICS INCLUDE: . what information skills to teach . suggestions for teaching specific sources/skills . sources for teaching materials . methods for keeping abreast of new resources . examples of successful programs (separate courses & integration into courses). . overcoming barriers to teaching chemical information Attendees will have the opportunity to share instruction ideas with other participants. THE INSTRUCTORS: The workshop will be presented by Ms. Arleen Somerville, Chemistry Librarian, University of Rochester, and Professor Adrienne Kozlowski, Central Connecticut State University. Arleen Somerville teaches chemical information to both undergraduates and graduate students at the University and has published widely on this topic. Adrienne Kozlowski is a chemistry professor at Central Connecticut State University, where she incorporates chemical information instruction into several courses. Both Arleen and Adrienne are members of the CINF Education Committee and of the ACS Division of Chemical Education. REGISTRATION: To register for the Workshop or to obtain further information, please contact: Grace Baysinger Swain Chemistry and Chemical Engineering Library Stanford University Organic Chemistry Building Stanford, CA 94305-5080 Email: graceb@leland.stanford.edu Phone: (415) 725-1039 FAX: (415) 725-2274 You can register via email, fax, or U.S. mail. If you register using U.S. mail, please include $35 registration fee (make check out to the ACS Chemical Information Division). If you register using email or fax, you can give Grace a check or cash at the beginning of the Workshop. REGISTRATION INFORMATION NEEDED: Name: Job Title: Organization: Department/Library: Street Address: City, State, Zip Code: Internet Address: Phone (office): Fax: A confirmation notice will be sent to you. =============================================================== --------------- CALL FOR PAPERS --------------- "Elucidation of Organic Reaction Mechanism by Ab Initio Methods" National Meeting Orlando, Florida August 25-29th, 1996 Sponsored by the Division of Computers in Chemistry Organized by J. D. Evanseck University of Miami Partial List of Speakers Thomas Albright University of Houston Michael Bartberger University of Florida Bernie Brooks National Institute of Health David Chatfield Florida International Univ. Christopher Cramer University of Minnesota Jiali Gao SUNY, Buffalo Rainer Glaser University of Missouri Mark Gordon Iowa State University Robert Haddon Bell Laboratories Warren Hehre Wavefunction, Inc. Ken Houk UCLA Frank Jensen Odense University, Denmark William Jorgensen Yale University Angel Kaifer University of Miami Jasna Klicic Columbia University Alex MacKerell University of Maryland, Baltimore Keiji Morokuma Emory University Ramkumar Rajamani University of Miami Henry Schaefer III University of Georgia Jimmy Stewart Stewart Computational Chemistry, Inc. Bert Thomas III Procept, Inc. Walter Thiel Zurich, Switerland Donald Truhlar University of Minnesota Thanh Truong University of Utah Ken Wiberg Yale University Olaf Wiest University of Notre Dame Hendrik Zipse Berlin University, Germany Four (4) copies of 150-word abstract (original on ACS form) are due by April 19th, 1996. Please send all abstracts or correspondance to: J. D. Evanseck University of Miami Chemistry Department 1301 Memorial Drive Coral Gables, FL 33124-0431 FAX: (305) 284-1880 Voice: (305) 284-2194 (2174) E-mail: jevansec@umiami.ir.miami.edu Sincerely, Jeffrey D. Evanseck ******************************** Jeffrey D. Evanseck Assistant Professor of Chemistry University of Miami Department of Chemistry 1301 Memorial Drive Coral Gables, Florida 33124-0431 e-mail: evanseck@beowulf.cox.miami.edu v-mail: (305) 284-2194 =============================================================== Abstract deadline: April 19 on official ACS abstract form. ACS abstract forms may be requested from (1) http://www.acs.org/memgen/meetings/abrqst.htm (2) Ann Nelson (a_nelson@acs.org) (3) one of the organizers. -- Final call for papers -- VALIDATION METHODS IN COMPUTATIONAL CHEMISTRY American Chemical Society COMP Division 212th National Meeting Orlando, Florida August 25-29, 1996 What we are hoping to highlight through this Symposium is how experts evaluate the relevance and the completeness of a validation experiment in Comp Chem. All aspects of this topic are welcome from software release validation to validation of the results of a particular experiment etc. We hope to have some good examples to offer of the choices of positive and negative controls in such experiments. If you are planning to make a presentation in this symposium please ensure that your abstract reaches one of us on the official abstract form **BEFORE** the deadline. It will be very difficult or impossible to add you in if this is not done. If you are one of those who has already written in earlier asking if you could be a part of this symposium please go ahead and send in an abstract. We will do our best to fit you in. The response to this one has been large-to-overwhelming and we both thank you for that. Dr. A.M.Treasurywala Dr.E.P.Jaeger Allelix Biopharm Inc., 3D Pharm. 6850 Goreway Drive, Eagleview Corporate Center Mississauga Ont 665 Stockton Drive Suite 104 L4V 1V7 CANADA Exton PA 19341 amt@ftn.net jaeger@3dp.com (905)6770831 (610)4586052 FAX (905)6779595 FAX (610)4588249 ******************************** All views expressed here are only my own. Adi M Treasurywala Allelix Biopharma., 6850 Goreway Drive, Mississauga, Ontario. CANADA L4V 1V7. (905)677-0831 FAX (905)677-5344 ================================================================ Call for Papers 212th National American Chemical Society Meeting COMP Division August 25-30, 1996, Orlando, Florida MOLECULAR DYNAMICS AND FREE ENERGY PERTURBATION METHODS Abstracts Due April 15, 1996 A symposium entitled "Molecular Dynamics and Free Energy Pertubation Methods" will be held at the ACS Meeting in Orlando, Florida, during August 25-30, 1996. The Symposium will include three tracks: Forcefield Development for MD Simulations; Large-Scale Molecular Dynamics Simulations; Free Energy Simulations: Methods and Applications. A partial list of confirmed speakers includes: B. Brooks (NIH), C. Brooks (Scripps), V. Daggett (UW-Seattle), T. Darden (NIEHS-RTP), J. Hermans (UNC-Chapel Hill), P. Kollman (UCSF), K. Schulten (UI-Urbana), B. Tidor (MIT), D. York (Duke). We are inviting both oral and poster presentations. Please submit Abstracts by April 15 to: Alexander Tropsha, Ph.D. Assistant Professor, Director the Laboratory for Molecular Modeling CB # 7360, Beard Hall School of Pharmacy University of North Carolina Chapel Hill, NC 27599-7360 Tel. (919) 966-2955 Fax (919) 966-6919 e-mail: tropsha@gibbs.oit.unc.edu Obtain Abstract Forms from ACS: by calling 1-800-227-5558 (press 9-4-0) by writing to: American Chemical Society 1155 Sixteenth Street, N.W. Washington, D.C. 20036 via the World-Wide Web: http://www.acs.org/memgen/meetings/abinfo.htm ================================================================ ACS Computers and Chemistry Division Call for Papers: At Orlando, Florida during ACS 212th National Meeting August 25-29, 1996 a Symposium on: IntraNets: Chemical Applications and Uses of Web technologies During the Orlando ACS meeting the Computers and Chemistry division is sponsoring a session on Intranets. This session will cover the use of World-Wide Web technologies to solve problems in chemical research and chemical information sharing within an organization. We are planning a concurrrent electronic session as well, including updating our award-giving survey "Best of the Web". Please vote for or submit your "Best Web Chemical Sites" at http://www.ch.ic.ac.uk/infobahn/vote.html and at the bottom of: http://hackberry.chem.niu.edu/Infobahn/Paper38#vote . Talks on these topics are solicited. Please send a title and short description to the session organizers by April 15, 1996, ie Today! Session Organizers: : h.rzepa@ic.ac.uk - Prof. Henry Rzepa smb@smb.chem.niu.edu Prof. Steven Bachrach THPierce@RohmHaas.Com - Dr. Tom Pierce ================================================================ ===== CALL FOR PAPERS ===== Final Call for Papers 212th National American Chemical Society Meeting COMP Division August 25-30, 1996, Orlando, Florida GLOBAL ENERGY MINIMIZATION AND PROTEIN FOLDING Abstracts Due April 15, 1996 A symposium entitled "Global Energy Minimization and Protein Folding" will be held at the ACS Meeting in Orlando, Florida, during August 25-30, 1996. Topics will comprise, among others, of algorithms for global optimization, aspects of parallel computing, new methods for the prediction of secondary and tertiary structure, and large scale molecular dynamics and molecular mechanics simulations. A partial list of invited speakers includes: B. Eskow (University of Colorado); C. A. Floudas (Princeton University); R. Judson (Sandia National Laboratories); J. Onuchic (University of California, San Diego); H. A. Scheraga (Cornell University); J. Straub (Boston University); D. Thirumalai (University of Maryland); A. Tropsha (University of North Carolina). Submit Abstracts by April 15 to: Dr. Ruth Pachter Materials Directorate, Wright Laboratory WL/MLPJ, 3005 P St. Suite 1 Wright-Patterson AFB, Ohio 45433-7702 Tel: (513) 255-6671x3158 Fax: (513) 255-1128 E-mail: pachterr@ml.wpafb.af.mil ================================================================ ===== CALL FOR PAPERS ===== Session on De Novo Ligand Design American Chemical Society Annual Meeting Orlando, Florida, August, 1996 I am looking for papers (both oral presentations and posters) on the subject of the design and use of ligand design software. Previously unpublished methods, as well as novel applications of de novo methods, are especially welcome. If you would like to present a talk or a poster at this session, please send email to the address shown below. Dr. Mark Murcko Senior Scientist Vertex Pharmaceuticals markm@vpharm.com ================================================================ Symposium on Bimolecular Interactions of Small Free Radicals ACS National Meeting, Division of Physical Chemistry, Orlando, FL August 25-29, 1996 organizers: M. H. Alexander (Maryland) and P. J. Dagdigian (Johns Hopkins) for more information: http://www-mha.umd.edu/~mha/acs.html -- Millard Alexander tel. (301) 405.1823; fax: 1.301.314.9121 Department of Chemistry and Biochemistry University of Maryland College Park, MD 20742-2021, USA ================================================================ GLOBAL ENERGY MINIMIZATION AND PROTEIN FOLDING American Chemical Society 212th National Meeting COMP Division Orlando, Florida August 25-30, 1996 A symposium entitled "Global Energy Minimization and Protein Folding" will be held at the ACS Meeting in Orlando, Florida, during August 25-30, 1996. Topics will comprise, among others, of algorithms for global optimization, aspects of parallel computing, new methods for the prediction of secondary and tertiary structure, and large scale molecular dynamics and molecular mechanics simulations. A partial list of invited speakers includes: B. Eskow (University of Colorado); C. A. Floudas (Princeton University); R. Judson (Sandia National Laboratories); J. Onuchic (University of California, San Diego); H. A. Scheraga (Cornell University); J. Straub (Boston University); D. Thirumalai (University of Maryland); A. Tropsha (University of North Carolina). If you intend to contribute an oral or poster paper, please contact the organizer. For planning purposes, it will be appreciated if the titles of contributed papers are received by March 22 before the Spring ACS meeting. The deadline for abstract submission is April 15, 1996. Abstract forms can be obtained from ACS by calling 1-800-227-5558 (press 9-4-0); via the World-Wide Web: http://www.acs.org/memgen/meetings/abstract.htm; or by writing to: American Chemical Society, 1155 Sixteenth Street, N.W., Washington, D.C. 20036. - ------------------------------------------- Dr. Ruth Pachter Materials Directorate, Wright Laboratory WL/MLPJ, 3005 P St. Suite 1 Wright-Patterson AFB, Ohio 45433-7702 Tel: (513) 255-6671x3158 Fax: (513) 255-1128 ================================================================ =============================================================== Abstract deadline: April 19 on official ACS abstract form. ACS abstract forms may be requested from (1) http://www.acs.org/memgen/meetings/abrqst.htm (2) Ann Nelson (a_nelson@acs.org) (3) one of the organizers. =============================================================== -- Final call for papers -- COMPUTATIONAL THERMOCHEMISTRY American Chemical Society COMP Division 212th National Meeting Orlando, Florida August 25-29, 1996 ...including any computer-based means for predicting the thermochemical properties of a substance. This encompasses everything from group methods to high-level ab initio calculations. Potential topic areas include: * Advances in Group Contribution Techniques * New Software to Predict Thermochemistry * New Computational Techniques * Validation of Predictive Methods * Applications of Techniques to Practical Problems The following speakers have accepted invitations to the symposium: A. D. Becke (Queen's University) S. W. Benson (University of Southern California) J. W. Bozzelli (New Jersey Institute of Technology) C. J. Cramer/D. G. Truhlar (University of Minnesota) L. A. Curtiss (Argonne National Laboratory) D. A. Dixon (Pacific Northwest National Laboratory) E. S. Domalski (National Institute of Standards and Technology) R. S. Drago (University of Florida) K. Harrison (University of Southern Alabama) A. J. Holder (University of Missouri) T. J. Lee (NASA Ames Research Center) M. L. Mavrovouniotis (Northwestern University) C. F. Melius (Sandia National Laboratories) G. A. Petersson (Wesleyan University) P. Politzer (University of New Orleans) D. W. Rogers (Long Island University) P. E. M. Siegbahn /M. R. A. Blomberg (University of Stockholm) T. Ziegler (The University of Calgary) Please contact one of the organizers if you would like to present a paper. Dr. Karl K. Irikura Dr. David J. Frurip National Institute of Standards & Technology The Dow Chemical Company (301) 975-2510 (517) 636-2446 fax 301-926-4513 fax 517-638-6027 irikura @ enh.nist.gov dfrurip @ dow.com ---------------------------------------------- Dr. Karl K. Irikura Chemical Kinetics and Thermodynamics Division National Institute of Standards and Technology Gaithersburg, MD 20899 ---------------------------------------------- ---CALL FOR PAPERS---- ACS National Meeting, Orlando, FL - August 25 - 30, 1996 The Division of Chemical Information of ACS is planning a half-day symposium dealing with new approaches to chemical registration. If you are interested in presenting a paper please contact Kathleen Barboriak at Glaxo-Wellcome (tel.: 919-990-6063; fax:919-990-5695; email: barboriak~kd@glaxo.com) before April 15, 1996. The deadline for submitting abstracts on ACS Abstracts Form to Kathy is April 20. Abstract forms can be obtained directly from ACS (tel.: 202-872-4396, fax: 202-872-6128, e-mail:natlmtgs@acs.org) or by contacting Guenter Grethe (guenter@mdli.com). New Approaches to Chemical Registration Many organizations use a chemical registration system to track materials as they are generated or used. Despite the fact that a registration system often serves as an information cornerstone, it frequently receives less than its share of attention. We would like to explore innovative approaches to solving chemical registration problems, especially in light of recent industry trends toward high-volume screening and combinatorial chemistry. Suggested topics include, but are not limited to, the following. Have you planned or implemented a new registration system to accommodate the changing needs of your business? Have you found ways to 'do more with less' by streamlining your registration process? Are you registering more challenging types of materials (combinatorial libraries, biologicals, formulations, external acquisitions)? Do you have a successful 'end-user' registration system? Are you providing novel ways to combine information on internally registered materials with published information? [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From heather@tripos.com Mon Aug 19 14:47:00 EDT 1996 Date: Mon, 19 Aug 1996 13:53:56 -0500 From: Heather Hunter Subject: 96.07.27 ACS Workshop - Orlando Please join us for this free workshop. ACS Workshop Orlando "New Technologies and Applications in Chemical Modeling and Analysis on the Personal Computer" Location: Room 221B, Convention Center, Orlando Florida Date: Tuesday, August 27th, 10 AM - Noon Complimentary Continental Breakfast. This workshop will present new PC based technologies for integrated chemical discovery including molecular property calculations, molecular visualization and interactions, database searching and management, and specialized applications. Advanced modules for polymer, protein and small molecule discovery will be highlighted. RSVP. 1-800-323-2960 Ext. 3242 Looking forward to seeing you at the meeting. If I can be of any assistance, please contact me. Thank you [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Tue Apr 2 03:24:00 EST 1996 From: "tamasgunda@tigris.klte.hu" To: chemistry@ccl.osc.edu Date: Tue, 2 Apr 1996 08:37:30 +1 Subject: 96.09.01 Int. Conf. Chem. Synth. Antibiotics * * * Second Announcement * * * 5th International Conference on Chemical Synthesis of Antibiotics and Related Microbial Products Debrecen (Hungary) September 1-6, 1996 The Organizing Committee has the pleasure to announce the "5th International Conference on Chemical Synthesis of Antibiotics and Related Microbial Products" which, following previous meeting in Aussois (France), Oiso (Japan), Banz (Germany) and Nashville (USA) will be held in Debrecen (Hungary) at the Lajos Kossuth University, from September 1 (Sunday) to September 6 (Friday), 1996. The conference will feature plenary lectures, invited lectures and a poster session. The purpose of the program is to bring experts together and up to date on the developments of topics including isolation, structural elucidation, total synthesis, chemical or biochemical modification and SAR of antibiotics and related natural products of bilogical importance. In order to provide you with a meaningful personal scientific atmosphere, attendance of the Symposium is limited to approximately 300 conferees. Already accepted invitation for a lecture: J.E. Baldwin (Oxford), R. Beugelmans (Gif-sur-Yvette), M. Chmielewski (Warsaw), B. Fraser-Reid (Durham), S. Hanessian (Montreal), F.W. Lichtenthaler (Darmstadt), M.J. Miller (Notre Dome) C. Monneret (Paris), W. Priebe (Houston), H. Redlich (Munster), K. Shiomi (Tokyo), K.Tatsuta (Tokyo), J. Thiem (Hamburg), A. Vasella (Zurich), J. Vilarrasa (Barcelona), A. Weis (San Antinio), D.H. Williams (Cambridge) The conference site, Lajos Kossuth University, is situated in the green belt forest area of Debrecen, the second biggest city of the country, the economic, intellectual and artistic center of Eastern Hungary. With its historical, cultural and religious relics the 631-year old Calvinist town offers plenty of sights to the visitor. Thirty kilometers away from the city the Hortobagy National Park attracts people with the ancient flora and fauna of the Great Hungarian Plain and the "puszta". The guests are also invited to the cellars of Tokaj, to taste the famous Hungarian wines. In the university campus a quiet environment is provided to the conferees for scientific discussions, and there are many opportunities for recreation on the sport grouds and in the world famous medicinal spa of the "Big Forest". Located 230 km east from Budapest, the capital of Hungary, Debrecen is easily accessible from the Budapest International Airport by train, car or in chartered buses. For more information please, write to: Prof. Ferenc Sztaricskai President of 5th ICSA Research Group of Antibiotics of the Hungarian Academy of Sciences, P.O.Box 70, H-4010 Debrecen, Hungary Telefax: (+36-52) 310 936 E-mail: antibiotics@tigris.klte.hu Second Circular is available on request. To receive further infomation and the Second Circular on the 5th International Conference on Chemical Synthesis of Antibiotics and Related Microbial Products Please, return a card to the address above with the following data: NAME:__________________________________________________ ADDRESS:_____________ FAX:___________________________________________________ I am interested in atten- I intend to I plan to bring ding the conference___ present a poster__ ___guest(s). ************************************************************************ Tamas E. Gunda, Ph.D. phone: (+36-52) 316666 ext 2479 Research Group of Antibiotics fax : (+36-52) 310936 L. Kossuth University e-mail: tamasgunda@tigris.klte.hu POBox 36 H-4010 Debrecen Hungary ************************************************************************ [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From nissen@highscreen.int.pan.wroc.pl Tue Feb 13 10:53:36 1996 Date: Tue, 13 Feb 96 16:53:26 CST From: "Barbara Nissen-Sobocinska" To: CHEMISTRY-REQUEST@infomeister.osc.edu Subject: 96.09.01 2nd Int.Conf. Tunable Solid State Lasers PRELIMINARY Announcement 2nd INTERNATIONAL CONFERENCE on TUNABLE SOLID STATE LASERS September 1- 4, 1996 Wroclaw Poland organized by Institute for Low Temperature and Structure Research, Polish Academy of Sciences, Wroclaw, Institute of Telecommunication and Acoustics of the Wroclaw Technical University, Institute of Physics, Polish Academy of Sciences, Warsaw Advisory Board: G.Baldacchini Italy, T.Basiev Russia, R.Beigang Germany, G.Boulon (co-chairman) France, B.Chai USA, J.Fujimoto USA, G.Huber Germany, Z.Jankiewicz Poland,F.Kaczmarek Poland, N.Koroteev Russia, W.Krupke USA, A.Lempicki USA, M.Malinowski Poland, V.Mikhailov Belarus, R.Moncorge France, V.Osyko Russia, St. Payne USA, R. Reisfeld Israel, W. Ryba-Romanowski Poland, B. Sevastyanov Russia, A. Shkadarevich Belarus, I. Shcherbakov Russia G. Skripko Belarus, W. Strek Poland, A. Suchocki Poland, A. Wojtowicz Poland, A. Voitovich (co-chairman) Belarus, H.P. Weber Switzerland. Local Organizing Committee: K. Abramski, P. Deren, E. Lukowiak, M. Malinowski (co-chairman), K. Maruszewski, B. Nissen-Sobocinska(secretary), W. Ryba-Romanowski, W. Strek (chairman), A. Suchocki (co-chairman). 1. General Information The Organizing Committee has the pleasure to invite you to participate at the 2nd International Conference on Tunable Solid State Lasers (TSSL'96). The 1st TSSL was held in Minsk, Belarus, in 1994. The 2nd TSSL'96 is organized at the Institute for Low Temperature and Structure Research of Polish Academy of Sciences in Wroclaw, Poland, on September 1-4, 1996. 2. Sponsors The Polish State Committee of Scientific Research. 3. Scope The objective of the conference will be a presentation of the latest results concerning structural, spectroscopic and technological aspects of materials applicable for tunable solid state laser systems. In particular the topics of the conference cover: - spectroscopy of rare earth and transition metal ions contributing to the broad band luminescence; - spectroscopy of colour centres; - mechanisms of electronic relaxations: radiative and nonradiative decay, energy transfer, concen- tration quenching, up-conversion processes; - new perspective materials, crystals and glasses including sol-gel glasses; - optical parametric oscillators (OPO); - tunable solid lasers with ultrashort pulses; - applications of tunable solid state lasers. 4. Scientific Programme The three-day programme will consist of invited lectures and poster presentations. All lectures will be presented in English. For poster presentation there will be arranged poster boards of 100 x 100 cm size each. Invited lecturers: G.Baldacchini Italy, R.Beigang Germany, T. Basiev Russia, G. Boulon France, M. Buoncristiani USA, B.Chai USA, C.D.Flint UK, P. French UK, J.O. Fujimoto USA, U.M. Grassano Italy, N. Koroteev Russia, A. Kaminskii Russia, W.Krupke USA, M. Malinowski Poland,V. Mikhailov Belarus, R. Moncorge France, S.A.Payne USA, R. Reisfeld Israel, W. Ryba-Romanowski Poland, B. Sevastyanov Russia,W. Strek Poland, A. Suchocki Poland, A. Voitovich Belarus, H.P. Weber Switzerland 5. Proceedings All contributed papers will be published in the conference proceedings. The requirements for preparation of manuscripts will be provided in the second announcement. 6. Venue The conference will take a place at the Institute for Low Temperature and Structure Research, Polish Academy of Sciences in Wroclaw, 2 Okolna St. 7. Conference Fees The conference fees including conference materials, social events and lunches are: for active persons 200 USD, for accompanying persons 100 USD. The fee does not include hotel accomodation. It should be paid to the account: Institute for Low Temperature and Structure Research TSSL'96 in the bank WBK IV/O Wroclaw No. 359209-3551 8. Accommodation Hotel reservations can be made through the Conference Secretariat. Rooms in hotels of different price categories are available for the conference participants. 9. Futher information Futher information will be sent in the First Circular which may be obtained by writting to the conference secretary(prefarably before March 31). 10. Mailing Address Correspondence concerning the conference should be addressed to: Dr Barbara Nissen-Sobocinska The TSSL'96 Secretariat Institute for Low Temp. and Structure Res., Polish Academy of Sciences, P.O. Box 937, PL-50-950 Wroclaw, Poland. tel: 48-71-3435021 and 48-71-443206(-09) fax : 48-71-441029 e-mail: nissen@highscreen.int.pan.wroc.pl 11. Conference News The last day information on the 2nd TSSL will be available on World Wide Web server in Internet. Address: http://www.int.pan.wroc.pl/ 12. Exhibition An exhibition of instruments, equipment, laser materials, journals and books will be arranged in connection with the conference. It will be held at Institute for Low Temperature and Structure Research. If you or your company needs more information regarding exhibition at TSSL' 96, please contact the conference secretariat. 13. Related Conferences The timing of 2nd TSSL'96 is coordinated with the CLEO/Europe EQEC'96 conference to be held September 8-13,1996 in Hamburg, Germany. 14. Preliminary registration form(prefarably before 31 March 1996): Dr Barbara Nissen-Sobocinska TSSL'96 Secretariat INTiBS, Polish Academy of Sciences P.O. Box 937, PL-50-950 Wroclaw, Poland. 2nd International Conference on Tunable Solid State Lasers Title Family Name . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Given names . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Affiliation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Full address . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Country . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Telephone . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Fax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . E-mail . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . I wish to receive the First Circular I intend to attend the conference I wish to present a poster on: I will be probably accompanied by . . . person(s) [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From huang@mazda.wavefun.com Wed Apr 10 21:37:00 EDT 1996 From: "Wayne Huang" Message-Id: <9604101723.ZM8150@mazda.wavefun.com> Date: Wed, 10 Apr 1996 17:23:47 -0700 Reply-To: huang@wavefun.com To: CHEMISTRY@infomeister.osc.edu, sparlist@mazda.wavefun.com Subject: 96.09.04 Computational Chemistry Workshops Hello all, Workshop time again! We are continuing to offer three-day intensive Computational Chemistry Workshops to our chemistry community. Due to the popular demand on June workshop, I have scheduled a second workshop in June (June 26-28), in addition to the one in June 12-14. Drop me a line at workshop@wavefun.com for a complete brochure. Meanwhile, happy computing! --Wayne Attachment is the information on the workshop and course materials. The complete brochure can be sent via fax/mail upon request. ====================================================================== ------------------------------------ | COMPUTATIONAL CHEMISTRY WORKSHOP | ------------------------------------ Intensive 3-day workshops focus on application of modern electronic structure methods to chemistry. Lectures will describe underlying theory, assess performance of modern electronic structure methods, outline practical strategies for doing calculations, and illustrate results of applications to diverse chemical problems. Laboratories provide hands-on experience using a wide selection experiments, as well as ample time to explore your own chemistry. Visualization and animation will also be presented for both educational demonstration and research presentation. Here are the summary of workshop information: _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ _/ _/ _/ COMPUTATIONAL CHEMSITRY WORKSHOPS _/ _/ _/ _/ Format: 3-day intensive workshop on electronic structure _/ _/ methods and applications, and hands-on molecular _/ _/ modeling laboratory on individual workstations. _/ _/ It will provide: _/ _/ _/ _/ o Concise summary of modern electronic structure _/ _/ methods _/ _/ o Assessment of range and performance of their _/ _/ applications _/ _/ o Hands-on experience in molecular modeling _/ _/ o Graphical Analysis of results _/ _/ o Visualization and animation of structures and _/ _/ reactions _/ _/ _/ _/ Schedule: June Workshop (1): June 12-14, 1996 _/ _/ June Workshop (2): June 26-28, 1996 _/ _/ September Workshop: September 4-6, 1996 _/ _/ November Workshop: November 6-8, 1996 _/ _/ _/ _/ Instructors: Lecture Section - Dr. Warren Hehre _/ _/ Lab Section - Dr. Wayne Huang _/ _/ _/ _/ Location: Wavefunction, Inc. Irvine, California, USA _/ _/ _/ _/ Fee: $1000 (50% off for academics, $500), which _/ _/ includes course registration, five computational _/ _/ textbooks and one animated CD-ROM, all breakfasts _/ _/ and lunches. _/ _/ _/ _/ Textbooks: o "Chemistry with Computation", Warren Hehre & _/ _/ Wayne Huang, 1995. _/ _/ _/ _/ o "A Laboratory Book of Computational Organic _/ _/ Chemistry", Warren Hehere, Alan Shusterman & _/ _/ Wayne Huang, 1996. _/ _/ _/ _/ o "Experiments in Computational Organic Chemistry"_/ _/ Warren Hehre, Lonnie Burke, Alan Shusterman and _/ _/ William Pietro, 1993. _/ _/ _/ _/ o "A Short Course in Modern Electronic Structure _/ _/ Methods", Warren Hehre, 1995. _/ _/ _/ _/ o Educational CD-ROM "SpartanLive - Visualization _/ _/ of Chemical Structures and Reactions", Tom Hehre_/ _/ Lonnie Burke, Wayne Huang & Warren Hehre, 1995. _/ _/ _/ _/ o "Practical Strategies for Electronic Structure _/ _/ Calculations", Warren Hehre, 1995. _/ _/ _/ _/ Information: Workshop WWW: http://www.wavefun.com/workshop.html_/ _/ or contact Wayne Huang for further information _/ _/ including detailed brochure and course curriculum._/ _/ Tel: (714)955-2120 Fax: (714)955-2118 _/ _/ E-mail: workshop@wavefun.com _/ _/ _/ _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Tue May 21 06:59:00 EDT 1996 Date: Tue, 21 May 1996 13:22:46 +0300 (EET DST) Message-Id: <2.2.16.19960521132349.128f0ad4@vttmail.vtt.fi> To: chemistry@infomeister.osc.edu, dibug@sunsite.icm.edu.pl From: "Andreas P. Heiner" Subject: 96.09.02 2nd Electronic Glycoscience Conf A N N O U N C E M E N T and C A L L F O R C O N T R I R I B U T I O N S. The Second Electronic Glycoscience Conference (EGC-2) will be held on the Internet and World Wide Web from Sept 9 - Sept 20 1996. Conference subject areas will include - Glycosyltransferases - Glycoimmunology - Primary Structure Determination - Glycolipids; - Organic Synthesis - Molecular Modelling, Design and Informatics - Lectins; - Polysaccharides and Cellulose - Proteoglycans and Glycosaminoglycans; - Glycomedicine - Carbohydrate Biotechnology - Glycobiology - Crystallography; - NMR - Function of Carbohydrates in Biological Systems; - Perspectives. Papers and Posters wil be presented on the Web during EGC-2. Authors may opt for permanent publication of their presentations either as a regular journal article in a special issue of Glycoconjugate Journal or on a CD-ROM on the Glycosciences, which will appear early '97. Contributions for the Molecular Modelling, Design and Informatics (MMDI for short) section that fall within the general scope of the conference, and have development and application of theoretical methods as it's main topic, are warmly welcomed. Theoretical approaches encompass almost any method, such as quantum-chemical, semi-emperical, molecular mechanics, Monte Carlo, Molecular Dynamics, and variation thereoff, as well as data-base based methods. Also invited are contributions that employ approaches that have their origin in theoretical biology, such as genetic algorithms, game-strategies etc. (see, e.g., Science 271 (1996), 1365). A strong link between theoretical and experimental work is encouraged, and contributions that deal with macromolecular systems or complexes (carbohydrate-carbohydrate or carbohydrate-protein) are especially wellcome. For more information on the EGC-2 (how to register, hard/software requirements etc.), please check out http://bellatrix.pcl.ox.ac.uk/egc2/home_fr.html. If you want to submit contributions to other sections, you will find the right convener there. Deadline for submission of abstracts is 17 June, and can be sent via e-mail only (!!) to: Andrepeter Heiner, VTT/Biotechnology and Food Research, e-mail: andrepeter.heiner@vtt.fi looking forward meeting you, Andrepeter Heiner. ================================================================= | Andreas P. Heiner | voice : +358-0-456 5105 | | VTT/Biotechnology and | fax : +358-0-455 2103 | | Food Research | e-mail: andrepeter.heiner@vtt.fi | | Biologinkuja 1, | | | PO Box 1500, Espoo | | | FIN-02044 VTT Finland | | ================================================================= [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Fri Jun 28 15:39:00 EDT 1996 From: Date: Fri, 28 Jun 1996 17:15:21 +0100 To: CHEMISTRY@infomeister.osc.edu Subject: 96.09.08 Comp. Chem. Summer School Errors-To: ccl@infomeister.osc.edu Precedence: bulk Content-Type: text Content-Length: 1819 Status: RO COMPUTATIONAL CHEMISTRY SUMMER SCHOOL St Catharine's College Cambridge September 8-18 1996 The Lecturers will be Dr. R.D Amos (6 lectures) - The Self-Consistent Field Method Gradient Theory Prof. N.C. Handy (5) - Density Functional Theory Prof. P.J. Knowles (5) - Electron Correlation and Configuration Interaction Prof. L. Palmieri (4) - Potential Energy Surfaces for Spectroscopy and Dynamics Prof. M.A. Robb (4) - Excited States and Photochemistry Dr. A. Stone (3) - Accurate Calculations of Intermolecular Potentials. Each set of lectures will be concerned with the basic theory and its applications. There will be problems classes at which participants will solve problems set by the lecturers. The school staff will be present to help you. There will be an opportunity for participants to present a short paper on their work. Cost 595(pounds) includes all fees and full board and lodging Applications to attend the School can be sent by e-mail to PJGROUT@VAX.OX.AC.UK or by ordinary mail to Dr P.J. Grout, Physical and Theoretical Chemistry Laboratory, South Parks Road, Oxford, OX1 3QZ, UK. Dr Grout will be happy to supply any futher information that you require. (See also http://gmos.ch.cam.ac.uk/school.html) [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From fred@org.chem.uva.nl Wed Apr 10 12:08:00 EDT 1996 Date: Wed, 10 Apr 1996 18:09:59 +0100 To: chemistry@infomeister.osc.edu From: fred@org.chem.uva.nl (Fred Brouwer) Subject: 96.09.09 Molec. Modelling of Chemicals and Materials CONFERENCE MOLECULAR MODELLING OF CHEMICALS AND MATERIALS Amsterdam, The Netherlands, 9-10 September, 1996 Society's demands for affordable chemicals and materials with novel or enhanced performance characteristics continue to grow as exciting new application areas are recognised, and the requirements in existing areas become increasingly more stringent. Molecular modelling and simulation techniques have an important role to play in these developments by helping to provide a more focussed, molecular-level understanding of chemical products and processes, which in turn can help to guide future experimental work. This meeting, organised by the Molecular Graphics and Modelling Society and the University of Amsterdam, will bring together theoreticians and experimentalists from a variety of relevant fields to discuss molecular modelling approaches in chemicals and materials research, and is expected to be of value to scientists in industry and academe alike. Topics covered by the meeting will include: - Catalysis and Surfaces - Fluids and Interfaces - Polymers Speakers will include: Prof. E.J. Baerends (Amsterdam), Prof. J.H.R. Clarke (UMIST), Dr. J. Gale (London), Prof. W.A. Goddard (Caltech), Dr. F. Muller-Plathe (ETH, Zurich), Prof. K. Roberts (Strathclyde), Prof. R. Van Santen (Eindhoven), Dr. B. Smit (Shell) and Prof. D. Tildesley (Imperial, London) Organising Committee : Dr. M.A. King (Shell) Chairman; Dr. E.A. Colbourn (Oxford Materials Ltd.); Dr. M.G.B. Drew (University of Reading); Dr. A.M. Brouwer (University of Amsterdam) Local Organiser; Dr. R. Peschar (University of Amsterdam) Local Organiser Program The program will consist of invited lectures and oral presentations. On both days there will be a session of ca. three hours which will include buffet lunch, poster session and a commercial exhibition, all in the same location. Abstracts (one page A4, ready for reproduction) of contributed talks or posters should be sent to Dr. A.M. Brouwer at the address below. If you wish to present your work orally please ensure that your abstract is in our possession before July 1, and please add a brief description of your position and scientific career. The selection of oral presentations will be made before July 30. The committee will favour contributions from younger scientists. Registration The conference fee is DFl. 300 for regular participants, DFl. 175 for students. For registration after July 1 the fee is increased by DFl 50. To qualify for the reduced rate students must include a letter from their research supervisor. A limited number of student bursaries will be available. The registration fee includes a book of abstracts, lunches, coffee and tea during breaks, and an informal dinner on monday evening. Registration and hotel reservation forms are available at the: Conference WWW page: Http://krop.chem.uva.nl/mgms/ or will be sent upon request at the (E-mail) adress below. Send abstracts and registration form to: Dr. A.M. Brouwer University of Amsterdam, Laboratory of Organic Chemistry Nieuwe Achtergracht 129, NL-1018 WS Amsterdam, The Netherlands Fax 31 (0)20 5255670, E-mail: mgms@chem.uva.nl [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Fri May 31 06:09:00 EDT 1996 Date: Fri, 31 May 1996 12:24:03 +0300 (EET DST) To: chemistry@osc.edu From: "Andreas P. Heiner" Subject: 96.09.09 2nd Electronic Glycosci. Conf A N N O U N C E M E N T and C A L L F O R C O N T R I R I B U T I O N S. The Second Electronic Glycoscience Conference (EGC-2) will be held on the Internet and World Wide Web from Sept 9 - Sept 20 1996. Conference subject areas will include - Glycosyltransferases - Glycoimmunology - Primary Structure Determination - Glycolipids; - Organic Synthesis - Molecular Modelling, Design and Informatics - Lectins; - Polysaccharides and Cellulose - Proteoglycans and Glycosaminoglycans; - Glycomedicine - Carbohydrate Biotechnology - Glycobiology - Crystallography; - NMR - Function of Carbohydrates in Biological Systems; - Perspectives. Papers and Posters wil be presented on the Web during EGC-2. Authors may opt for permanent publication of their presentations either as a regular journal article in a special issue of Glycoconjugate Journal or on a CD-ROM on the Glycosciences, which will appear early '97. Contributions for the Molecular Modelling, Design and Informatics (MMDI for short) section that fall within the general scope of the conference, and have development and application of theoretical methods as it's main topic, are warmly welcomed. Theoretical approaches encompass almost any method, such as quantum-chemical, semi-emperical, molecular mechanics, Monte Carlo, Molecular Dynamics, and variation thereoff, as well as data-base based methods. Also invited are contributions that employ approaches that have their origin in theoretical biology, such as genetic algorithms, game-strategies etc. (see, e.g., Science 271 (1996), 1365). A strong link between theoretical and experimental work is encouraged, and contributions that deal with macromolecular systems or complexes (carbohydrate-carbohydrate or carbohydrate-protein) are especially wellcome. For more information on the EGC-2 (how to register, hard/software requirements etc.), please check out http://bellatrix.pcl.ox.ac.uk/egc2/home_fr.html. If you want to submit contributions to other sections, you will find the right convener there. Deadline for submission of abstracts is 17 June, and can be sent via e-mail only (!!) to: Andrepeter Heiner, VTT/Biotechnology and Food Research, e-mail: andrepeter.heiner@vtt.fi looking forward meeting you, Andrepeter Heiner. ================================================================= | Andreas P. Heiner | voice : +358-0-456 5105 | | VTT/Biotechnology and | fax : +358-0-455 2103 | | Food Research | e-mail: andrepeter.heiner@vtt.fi | | Biologinkuja 1, | | | PO Box 1500, Espoo | | | FIN-02044 VTT Finland | | ================================================================= [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Thu Mar 7 11:23:00 EST 1996 Date: Thu, 7 Mar 1996 16:20:49 +0100 To: chemistry@infomeister.osc.edu From: fred@org.chem.uva.nl (Fred Brouwer) Subject: 96.09.09 MOLECULAR MODELLING OF CHEMICALS AND MATERIALS Third announcement and conference programme (provisional) of: CONFERENCE MOLECULAR MODELLING OF CHEMICALS AND MATERIALS Amsterdam, The Netherlands, 9-10 September, 1996 Society's demands for affordable chemicals and materials with novel or enhanced performance characteristics continue to grow as exciting new application areas are recognised, and the requirements in existing areas become increasingly more stringent. Molecular modelling and simulation techniques have an important role to play in these developments by helping to provide a more focussed, molecular-level understanding of chemical products and processes, which in turn can help to guide future experimental work. This meeting, organised by the Molecular Graphics and Modelling Society and the University of Amsterdam, will bring together theoreticians and experimentalists from a variety of relevant fields to discuss molecular modelling approaches in chemicals and materials research, and is expected to be of value to scientists in industry and academe alike. Topics covered by the meeting will include: - Catalysis and Surfaces - Fluids and Interfaces - Polymers Organising Committee : Dr. M.A. King (Celltech) Chairman; Dr. E.A. Colbourn (Oxford Materials Ltd.); Dr. M.G.B. Drew (University of Reading); Dr. A.M. Brouwer (University of Amsterdam) Local Organiser; Dr. R. Peschar (University of Amsterdam) Local Organiser Conference Programme The programme consists of four sessions of oral presentations. A detailed provisional programme is attached below. On both days there will be a session of ca. three hours which will include buffet lunch, poster session and a commercial exhibition, all in the same location. Abstracts (one page A4, ready for reproduction) of contributed posters should be sent to Dr. A.M. Brouwer at the address below before August 26. REGISTRATION The registration fee is DFL. 350 for regular participants, DFL. 225 for students. To quality for the reduced rate students must include a letter from their research supervisor. The registration fee includes a book of abstracts, lunches, coffee and tea during breaks, and an informal dinner on monday evening. The registration form is available at the conference WWW page or will be sent upon request at the (E-mail) adress given below. Conference WWW page: Http://krop.chem.uva.nl/mgms/ The registration fee should be paid to ABN/AMRO Bank, Sarphatistraat 47-55, Amsterdam, account 48.10.92.242 of A.M. Brouwer/MGMS Conference adress (abstracts/registration forms) : Dr. A.M. Brouwer University of Amsterdam, Laboratory of Organic Chemistry Nieuwe Achtergracht 129, NL-1018 WS Amsterdam, The Netherlands Fax 31 (0)20 5255670, E-mail: mgms@chem.uva.nl Hotel accommodation can be booked through Carlson Wagonlit. Fill out the hotel form, available at the conference WWW page, and send it to: Carlson Wagonlit Travel Phone: 31 20 6241361 Dam 19 Fax : 31 20 6235107 1012 JS Amsterdam The Netherlands The hotel deposit should be paid directly to Carlson Wagonlit (see Hotel Reservation form) Please note that September is a holiday season in Amsterdam so hotel rooms may be difficult to get. CONFERENCE PROGRAMME (provisional) *Monday 9th September* 08:00 Registration, coffee, set-up posters 09:10 Opening Remarks and Welcome - H. Schenk, Dean of Chemistry, UvA Session 1 - Catalysis and Surfaces 09:20 R.A. van Santen, Eindhoven University of Technology - Computational advances in heterogeneous catalysis 10:10 E.J. Baerends, Free University of Amsterdam - Density Functional slab calculations for absorption of atoms and molecules on surfaces: Ag/Si(111) and H2/Cu(100) 11:00 Coffee 11:20 J.D. Gale, Imperial College, London - A first principles study of the adsorption and reactions of methanol in zeolites 12:10 S.R. Blaszkowski, Eindhoven University of Technology - A theoretical study of C-C bond formation in the methanol to gasoline process 12:35 D.W. Price, University of Reading - Understanding metal-olefin chemistry: a density functional approach 13:00 Informal lunch followed by poster session 1, exhibition, coffee Session 2 - Fluids and Surfactants 16:00 B. Smit, Shell R&T Centre, Amsterdam - Simulating the adsorption in porous media: from zeolites to well-bores 16:50 D. Tildesley, Imperial College, London - title to be announced 17:40 Close 19:30 Conference Dinner *Tuesday 10th September* Session 3 - Polymers and Materials 09:00 W.A. Goddard III, Caltech - Recent advances in molecular modelling of materials, with applications to polymers, semiconductors, metal alloys and catalysts 09:50 J.H.R. Clarke, UMIST - Structure and ion mobility in dry ionic polymers; a molecular dynamics study 10:40 Coffee 11:00 N.F.A. van der Vegt, University of Twente - Molecular dynamics simulations of polymer melts: the effect of structure generation on gas solubilities 11:25 S.A. Kruegel, University of Marburg - Structure and properties of cycloolefinic polymers: simulation and experiment 11:50 F. Mueller-Plathe, MPIP, Mainz - Small molecules inside polymers: membranes, swelling, polymer electrolytes 12:40 Informal lunch followed by poster session 2, exhibition Session 4 - Crystalline Systems 15:00 A.M. Schneider, Ludwig-Maximilians University, Munich - Molecular mechanics study of organometallic complexes in crystalline silica matrices using the ESFF force field 15:25 Coffee 15:45 P. Capkova, University of Amsterdam - Modelling of intercalated montmorillonites 16:10 K.J. Roberts, Heriot Watt University - The use of molecular modelling techniques in understanding the processing of speciality 17:00 Close and departure *END* TRAVEL INFORMATION There are frequent direct flights from US and European cities to Schiphol airport, located 20 minutes by train from Amsterdam Central Station (CS). Amsterdam enjoys a fully integrated network of tram, bus and metro routes. The cheapest way to use public transport is to purchase a stripcard (15 or 45 strips) available at Schiphol and CS train stations. Two strips must be punched for each journey within the central area (includes the university). CONFERENCE VENUE The conference will be held at the buildings E and M of the Roeterseiland complex of the University of Amsterdam. Registration, lunch and poster session take place in the hall of the E builing (Faculty of Economics) Adress: Roetersstraat 11 Oral sessions will be held in the M building (B.C.P. Jansen Institute) Plantage Muidergracht 12. Buildings E and M are within two minutes walking distance ARRIVAL AT THE CONFERENCE VENUE The conference venue can be reached easily by public transport: >From Schiphol airport : Take the train to Amsterdam CS >From Amsterdam CS: - By metro/sneltram : All directions stop at Weesperplein Take the exit marked Weesperstraat/Valckenierstraat. Walk through the Valckenierstraat and take a left-turn into the Roeterstraat. - By tram : Take line 9 and get off at the stop Plantage Middenlaan/Plantage Parklaan. Take a right-turn into the Roetersstraat at the crossing near the tram stop. If you arrive by car: Take the exit S112 of the Ring(road) Amsterdam and follow the signs 'Centrum'. The city is entered at a round-about (Prins Bernhard Plein). Follow the main road to the right in direction 'Centrum'. After a few hundred meters the name of the main road changes from 'Wibautstraat' to 'Weesperstraat'. Take then a right-turn into the 'Nieuwe Achtergracht' that ends at the Roeterstraat. Please note there is no free parking near the conference venue -- FURTHER INFORMATION Left Luggage - Left luggage facilities are available at Amsterdam CS (West side). Taxi rides - Taxi rides are quite expensive (prices are indications): Schiphol- Conference site : Dfl. 70,- Amsterdam CS- Conference site: Dfl. 15,- Telephone cards can be purchased at the GWK bank at Amsterdam CS (near the left luggage). [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-mol-diversity@LISTSERV.ARIZONA.EDU Tue Apr 23 09:34:00 EDT 1996 From: Nick Terrett Subject: 96.09.12 RSC Bioorganic Subject Group Meeting To: MOL-DIVERSITY@LISTSERV.ARIZONA.EDU The Royal Society of Chemistry, Bioorganic Subject Group will be holding the Highland Meeting in Bioorganic Chemistry from 12th-15th September 1996 at the Crieff Hydro Hotel, Crieff, Perthshire, Scotland. The meeting will have sections on Medicinal Chemistry, Combinatorial Chemistry, Protein Folding and Supramolecular Chemistry. Plenary speakers include Prof. A. Fersht, Prof. C.M. Dobson, Prof. J.E. Baldwin, Dr. M.R. Pavia, Prof. R. Ramage, Prof. C-H. Wong and Prof. D. Reinhoudt. Registration, including all accommodation and meals, is 250 (pounds Sterling) for academic participants, 475 for industrial participants and 190 for accompanying persons. The meeting will be limited to 80 participants and it is hoped there will be a good mix of academic and industrial participants. The Crieff Hydro Hotel is set in 800 acres of parkland on the southern edge of the Scottish Highlands and offers a range of indoor and outdoor sporting activities. More information is available from Dr. S.L. Flitsch, Department of Chemistry, Edinburgh University, Kings Building, West Mains Road, Edinburgh, EH9 3JJ, Scotland. Tel: 44 (0)131 650 4744 (Mrs. R. Dickson), Fax: 44 (0)131 650 4743, Email: S.Flitsch@ed.ac.uk [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From quintana@eq.upc.es Tue Jun 11 09:58:00 EDT 1996 From: Jordi Quintana To: jkl@osc.edu (confirm) Subject: 96.09.15 Adv. Course in Molec. Model. & Drug Design ADVANCED COURSE ON MOLECULAR MODELLING AND DRUG DESIGN 15-20 September 1996 Hotel Eden Roc, Sant Feliu de Guixols, Spain Organized by the Thematic Network on "Modelling of Bioactive Molecules" under the auspices of the "CIRIT-Generalitat de Catalunya" AIMS AND SCOPE OF THE COURSE The course is designed to cover a wide range of topics regarding molecular modelling and drug design. The course is aimed at providing an up-to-date overview of the capabilities and successes that this methodology has already provided in the fields of drug design and discovery. The course is addressed to scientists or Ph. D. students in Academia or Industry working in the field of molecular modelling of bioactive molecules and scientists in interdisciplinary teams interested in broadening their knowledge on these topics. ORGANIZING COMMITTEE A. Palomer (Labs. Menarini SA, Badalona) J.-J. Perez (Univ. Politecnica de Catalunya, Barcelona) J. Quintana (Labs. Dr. Esteve SA, Barcelona) BOARD OF SPEAKERS G. Cruciani (Univ. of Perugia) A. Giolitti (Menarini Farmaceutiche, Firenze) P. Goodford (Univ. of Oxford) Y. Martin (Abbott Labs., Chicago) M. Pastor (Univ. of Alcala de Henares / Univ. of Perugia) D. Smith (Pfizer, UK) H.-P. Weber (Nova Research Services, Basel) TOPICS COVERED * Introduction General Overview Modelling Methodologies * Structure-Based "Direct" Drug Design Protein structure determination: X-ray, protein homology and alternative techniques. Structure-Based de novo Drug Design methodologies. * "Indirect" Drug Design Pharmacophore development and receptor mapping. 3D-Database searching techniques. * New Strategies and recent technologies in Drug Design * Combinatorial Libraries Design and development of Comb. Libraries for New Lead generation The Molecular Diversity problem * Physico-Chemical Properties Calculation * Chemometrics in Drug Design Statistical techniques behind QSAR Classical QSAR. Molecular descriptors 3D QSAR and CoMFA * Jump from Drug Design to Discovery and Development Drug Metabolism and pharmacokinetics. Toxicology considerations. Problems and drawbacks on Drug Discovery and Development. Case studies * Case Studies Afternoon Sessions will be partially devoted to discussion of examples of drug discovery where molecular modelling played a key role in the process. Complementary tutorials will help to clarify the modelling aspects. Discussion will be encouraged in daily sessions that will include a summary of the topics covered during the day. GENERAL INFORMATION Sant Feliu is a village about 100 km north from Barcelona. Formerly devoted to fishing activities, from the early sixties it has become one of the favorite tourist destinations of the Costa Brava. The hotel Eden Roc is strategically situated on a cape, dominating a nice view of the village and beaches. The hotel offers a large number of facilities including a conference room, swimming-pool, jakuzzi,etc. The official language of the course will be English There will be shuttle service connections from the Barcelona airport to the school location on Sunday 15th, and back on Saturday 21st. INFORMATION Requests for information should be sent to the Course Secretariat: Attn. Montse Lazaro Associacio de Quimics de l'IQS (AIQS, Spain) Via Augusta, 390 08017 Barcelona, SPAIN Tel. & Fax.: +34 3 2804276 E-mail:aiqs@iqs.url.es or obtained from the web page: http://www.upc.es/QSAR/ [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-chminf-l@IUBVM.UCS.INDIANA.EDU Tue Mar 12 23:33:00 EST 1996 Date: Tue, 12 Mar 1996 22:29:44 -600 From: Fred Turner Subject: 96.09.15 IUPAC Symp: Chemistry of Natural Products To: 20th IUPAC SYMPOSIUM ON THE CHEMISTRY OF NATURAL PRODUCTS The 20th IUPAC Symposium on the Chemistry of Natural Products will be held on September 15-20, 1996 at the Sheraton Chicago hotel. This is the first time this symposium is being held in the United States. The speakers will feature 6 Nobel Laureates, 13 plenary lectures and 40 invited lecturers. There will also be over 600 posters and a vendors' exposition. Full details of the symposium and a registration form can be found on our home page on the Internet at the following URL: http://www.a2z.com/iupac20/index.html or call 20th IUPAC Symposium, 708-449-4889. Fred A. Turner Local IUPAC Organizing Committee [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From SRINIVAS@ANCHV4.CHM.ANL.GOV Fri Feb 9 10:52:19 1996 Date: Fri, 9 Feb 1996 9:52:09 -0600 (CST) From: SRINIVAS@ANLCHM.CHM.ANL.GOV To: chemistry-request@infomeister.osc.edu Message-Id: <960209095209.2144822a@ANLCHM.CHM.ANL.GOV> Subject: 96.09.15 Theory of Atomic and Molecular Clusters SECOND CIRCULAR SECOND INTERNATIONAL SYMPOSIUM ON THEORY OF ATOMIC AND MOLECULAR CLUSTERS (TAMC-2) The Second International Symposium on Theory of Atomic and Molecular Clusters (TAMC-2) will be held September 15-20, 1996, at the Abbey on Lake Geneva Resort in Fontana, Wisconsin, USA. The goal of the Symposium is to examine the state of the art in the field of cluster theory in terms of both conceptual and technical advances and applications. It will include invited lectures, poster sessions and roundtable discussions. A limited number of overview lectures will be devoted to the most recent and important advances in the experimental studies of clusters. PARTIAL LIST OF INVITED SPEAKERS AND ROUNDTABLE DISCUSSION PANELISTS J.A. Alonso, University of Valladolid, Spain Z. Bacic, New York University, USA R.S. Berry, University of Chicago, USA V. Bonacic-Koutecky, Humboldt-Universitat,Germany E.A. Carter, University of California, Los Angeles, USA P. Fantucci, Universita di Milano, Italy M.E. Garcia, Freie Universitat, Germany R.B. Gerber, Hebrew University, Israel D.H.E. Gross, Hahn-Meitner Institut, Germany P.A. Hackett, National Research Council, Canada H. Hakkinen, University of Jyvaskyla, Finland W.L. Hase, Wayne State University, USA K.M. Ho, Iowa State University, USA M.F. Jarrold, Northwestern University, USA P. Jena, Virginia Commonwealth University, USA J. Jortner, Tel Aviv University, Israel I. Ohmine, Nagoya University, Japan G.M. Pastor, Universite Paul Sabatier, France K. Raghavachari, Bell Laboratories, USA A. Rosen, University of Goteborg, Sweden N. Russo, Universita della Calabria, Italy D.R. Salahub, Universite de Montreal, Canada D.J. Wales, Cambridge University, UK L. Woste, Freie Universitat, Germany C. Yannouleas, Georgia Institute of Technology, USA Registration and a welcome reception will be held on Sunday, September 15, 1996 between 5 p.m. and 9 p.m. The Symposium will end around noon on Friday, September 20, 1996. REGISTRATION Participants are encouraged to register for the symposium as early as possible. The registration fees (in US $) are: Before May 20, 1996 (Reduced Registration Fee) Regular $ 200 Graduate Students/Postdocs $ 125 After May 20, 1996 Regular $ 275 Graduate Students/Postdocs $ 200 The registration fee together with the hotel deposit (see below) should be paid in US dollars in the form of a check drawn on a US bank and made payable to TAMC-2. A cashier's/banker's check in US dollars is also acceptable. The check should be mailed together with the enclosed registration/hotel reservation form (see below) to the address shown on the form. ABSTRACTS Abstract(s) of your contribution(s) should be prepared in accordance with the following format. The abstract should be printed/typed in a font which is close in size to 12 point of Times. It should fit into a space of 9.0"(22.8 cm) x 6.0"(15.2cm). The specification for the top margin is 1.0"(2.5 cm) and for the left margin 1.5"(3.8 cm). Two original hard copies of the abstract should be mailed to Dr. S. Srinivas Chemistry Division Argonne National Laboratory Argonne, IL 60439, USA All abstracts should be received not later than June 20, 1996. Please indicate separately whether you prefer an oral or a poster presentation. You will be notified if your contribution has been selected for oral presentation. Inform us if you need a formal letter of acceptance of your abstract for visa purposes. FINANCIAL ASSISTANCE We expect to be able to provide partial support to a limited number of graduate students and postdocs who otherwise would not be able to attend. A request for a stipend should be accompanied by an abstract of your contribution and should be received not later than May 20, 1996. Those who will be granted the stipend will be informed by June 30, 1996. GENERAL INFORMATION The Abbey on Lake Geneva Resort is located in Fontana, Wisconsin, on the southwestern shore of Lake Geneva. It is approximately 80 miles (128 km) northwest of Chicago, Illinois, and approximately 50 miles (80 km) southwest of Milwaukee, Wisconsin. The expected average daily maximum and minimum temperatures for September are 72 F (22 C) and 55 F (13 C), respectively. ACCOMMODATIONS All participants will be accommodated at the Abbey on Lake Geneva Resort. The special group rate is $120 per person per night in a single occupancy room and $80 per person per night in a double occupancy room. These rates include breakfast,lunch and dinner. There is no additional cost of accommodation for an accompanying person if a second meal package is not requested. If a second meal package is requested, the rate is that of a double occupancy room, i.e., $160 per night. To guarantee reservation at the special group rate, a one-night deposit is required. The deposit should be paid in the same form as the registration fee. The two payments can be made in the form of a single check payable to TAMC-2, which has to be returned together with the registration/hotel reservation form by May 20, 1996 to the address shown on the form. ARRIVAL/AIRPORT TRANSPORTATION Two major airports serve the Lake Geneva area -- the Chicago O'Hare International Airport and the Mitchell Field Airport at Milwaukee, Wisconsin. Details of transportation from the two airports to the Abbey on Lake Geneva will be given in the third circular. IMPORTANT DEADLINES Reduced registration Fee May 20 , 1996 Hotel reservation May 20, 1996 Abstract submission June 20, 1996 Inquiries should be directed to the Chairman of the Organizing Committee Julius Jellinek Chemistry Division Argonne National Laboratory Argonne, Illinois 60439 USA Tel: (USA) 708-252-3463 FAX: (USA) 708-252-4993 E-mail: JJTAMC2@anlchm.chm.anl.gov During the Symposium: TAMC-2 Abbey on Lake Geneva Resort P.O. Box 50 Fontana, Wisconsin 53125 USA Tel: (USA) 414-275-6811 FAX: (USA) 414-275-5910 ----------------------------cut here--------------------------------------- TAMC-2 REGISTRATION/HOTEL RESERVATION FORM REGISTRATION First Name, Last Name Mr/Ms_________________________________________ Academic Title ______________________________________________ Organization ______________________________________________ Mailing Address ______________________________________________ ______________________________________________ Telephone ___________________FAX________________________ E-mail ______________________________________________ Registration Fee (please check one) Before May 20,1996 After May 20,1996 Regular ( ) $ 200 ( ) $ 275 Graduate Students/Postdocs ( ) $ 125 ( ) $ 200 HOTEL RESERVATION Special Rates Per Night Including meal packages (please check one) ( ) $120 per person, single occupancy ( ) $ 80 per person, double occupancy ( ) $160 with accompanying person,two meal packages I would like to be assigned a room with _______________________________ For the additional days of Saturday, September 14, 1996 and/or Friday and Saturday, September 20-21, 1996, a special room rate (meals not included) of $85 is offered. Important:A deposit of a one-night stay is required and should be received at the address shown below by May 20, 1996 to guarantee your hotel reservation at the special rate. Deposits are fully refundable if requested at least 72 hours prior to scheduled arrival. Registration Fee $ _____________ Hotel Reservation Deposit $ _____________ Total Amount of Check Enclosed $ _____________ Payment should be made in US dollars in the form of a check drawn on a US bank and payable to TAMC-2. A cashier's/banker's check in US dollars is also acceptable. Mail this form together with the check to S. Srinivas Chemistry Division Argonne National Laboratory Argonne, IL 60439 USA. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From jkl@osc.edu Mon Feb 26 11:54:00 EST 1996 Date: Mon, 26 Feb 1996 11:54:47 -0500 (EST) Message-Id: <199602261654.LAA25460@bedrock.osc.edu> To: jkl@osc.edu From: jkl@osc.edu Subject: 96.09.16 Structure-based Design and Combinatorial Chemistry THIRD ANNUAL Random & Rational: Drug Discovery via Structure-based Design and Combinatorial Chemistry September 16-17, 1996 The Princeton Marriott Princeton, NJ Sponsor: Strategic Research Institute Contact/Organizer: Mark Alexay, 212-302-1800, ext. 251 Third Annual Random and Rational Drug Discovery Via Structure-based Design and Combinatorial Chemistry -------------------------------------------------------- This year's groundbreaking meeting for the first time includes presentation of integrated structure-based and combinatorial methods of drug discovery. The increasing convergence of these techniques may herald a new leap in efficiency as they are combined to more quickly generate and optimize lead compounds. THE 1996 CONFERENCE FEATURES MUCH NEW WORK IN BOTH AREAS! -------------------------------------------------------- September 16-17, 1996 To Register Call The Princeton Marriot 1-800-599-4950 Princeton, New Jersey info@srinstitute.com [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Sun Feb 25 17:18:00 EST 1996 Date: Sun, 25 Feb 1996 13:47:00 -0800 From: qtel@fcindy5.NCIFCRF.GOV (qtel) To: CHEMISTRY@infomeister.osc.edu Subject: 96.09.16 Theoretical Chem Latin Expression he Second Circular of the XXIIIrd Meeting of Theoretical Chemists of Latin Expression (QTEL'96) is available in the Meeting pages of The Molecular Modeling e-Conference (TMMeC). To obtain this information, along with the instructions for electronic abstract submission, registration and hotel accomodations, access TMMeC list of mirrors at: http://bilbo.edu.uy/agora/Mirrors.html http://stark.udg.es/agora/Mirrors.html and choose from there the mirror closest to you place. When you have access the Conference, enter the Meetings page (through the main entrance) where you will find the QTEL'96 pages. Dr. A. Hidalgo (Secretary of the XXIII QTEL'96) QTEL-96 The XXIIIrd Congress of Theoretical Chemists of Latin Expression (XXIII QTEL-96) will be held in Caceres, Spain, from the 16th to the 20th of September 1996. Contributions in all areas of quantum chemistry and molecular modelling are welcome. The preliminar registration form (in postscript and electronic formats) and suplementary information can be found at the QTEL-96 home page: http://stark.udg.es/agora/CONGRESS/QTEL Abstracts and communications will be published in electronic format in The Molecular Modeling electronic Conference: http://bilbo.edu.uy/agora If you experience difficulties reaching these addresses try the mirror site of TMMeC closest to your place. A list of mirror sites can be found at: http://bilbo.edu.uy/agora/Mirrors.html South America http://stark.udg.es/agora/Mirrors.html Spain http://uqbar.ncifcrf.gov/agora/Mirrors.html USA When in TMMeC find your way through to QTEL-96 by accesing the Meetings page under the main entrance. If you can not get access using the World Wide Web you may contact the organizers directly. The e-Mail address of QTEL-96 is: qtel96@ba.unex.es or by regular mail at: Prof. A. HIDALGO GARCIA XXIII Congreso Internacional QTEL Departamento de Quimica Fisica Universidad de Extremadura 06071 Badajoz (Spain) Tel: +34-24-289400 Fax: +34-24-275576 or Prof. F. J. OLIVARES DEL VALLE XXIII Congreso Internacional QTEL Departamento de Quimica Fisica Universidad de Extremadura 06071 Badajoz (Spain) Tel: +34-24-289398 Fax: +34-24-275576 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From griffin@osc.edu Fri May 24 14:46:00 EDT 1996 Date: Fri, 24 May 1996 14:46:35 -0400 (EDT) Message-Id: To: jkl@osc.edu From: griffin@osc.edu (Lisa Griffin) Subject: 96.09.18 Lead Generation and Optimization Lead Generation and Optimization - Exploiting Drug Discovery Resources for Maximum Yield -------------------------------------------- * Combinatorial Chemistry * Chemical Diversity * Data Management * Library Design * High-Throughput Screening * Computer-Assisted Drug Design * 2D and 3D Databases * Natural Products * Peptidomimetric Design * Target Selection * Flexible Docking * 2D and 3D QSAR * Models of Oral Bioavailability * Parmacophore Mapping -------------------------------------------- Fostering New Insights Into Applied Drug Discovery September 18-19, 1996 To Register Call The Nassau Inn 1-800-599-4950 Princeton, New Jersey info@srinstitute.com [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-chemind-l@tecc.co.uk Tue Sep 3 06:41:00 EDT 1996 Date: Tue, 3 Sep 96 06:06:48 EDT From: Wendy Warr Message-Id: <9609030606.AA22097@cas.org> Subject: 96.09.19 Open Molecule Foundation Launch To: chemind-l@derwent.tecc.co.uk Yet again I have been given very short notice of what looks to be a significant meeting. Not my fault, but apologies all the same. Dr Wendy A Warr Wendy Warr and Associates, 6 Berwick Court Holmes Chapel, Cheshire CW4 7HZ, England Tel/fax +44 (0)1477 533837 waw22@xtrn.org http://www.warr.com OPEN MOLECULE FOUNDATION LAUNCH Thursday September 19, 1996 In the "City of London" (precise location not given). The blurb says "The OMF is an open non-profit-making organisation aiming to become a focus for the bio-and chem- informatics community. Through the use of Java, the Foundation intends to provide re-usable, pre-competitive Applets and Java packages to be freely available over the Internet". That's what the blurb says: the salesman from Sun has even more to say, as you will no doubt discover if you go to the launch. At the meeting in Warwick this week, a nice young student of Henry Rzepa's was at the keyboard and Peter Murray- Rust gave a demonstration on Monday evening. To attend the OMF launch telephone 0181 941 1131, send a fax to 0181 941 7922, or send e-mail to marketing@mkdes.demon.co.uk. Further details of current projects at http://www.ch.ic.ac.uk/omf and http://www.uk.mdis.com/JavaPharm/omf P. S. Can someone tell me how "chemoinformatics" differs from "chemical information"? Is it a term used by people frightened that they will be classified as librarians? [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From P.E.Young@dl.ac.uk Wed Aug 7 06:54:00 EDT 1996 Date: Wed, 7 Aug 96 11:53:03 BST From: P.E.Young@dl.ac.uk (P. Young) Subject: 96.09.20 CCP1 Study Weekend - Final Call CCP1 Study Weekend Topic Quantum Theory of Large Systems Date: Dinner Fri. 20 Sept. to Lunch Sun. 22 Sept. 1996 Application and Registration: Deadline 1 Sept 1996 Venue: Daresbury Laboratory, Daresbury, Warrington UK Scope of Meeting: Approximately every two years, the UK CCP1 (Collaborative Computational Project 1: Electronic Structure Methods) organises a "Study Weekend". These are very informal meetings (maximum 40 participants) that are organised around topics that may form the basis of future collaborative work in CCP1. The previous meeting was organized on Hybrid methods. The meeting this year at Daresbury is focussed on methods (mainly ab initio) for studying large molecules. Thus the scope of the meeting includes DFT theory, the coulomb problem, fast multipole methods, distributed multipole methods and related techniques. Speaker Topic P. Gill Circumventing the Coulomb Problem (Cambridge and Massey University NZ) G. Scuseria Linear Scaling Electronic Structure Methods (Rice Univ. Houston) for Large Molecules T. Ziegler Beating the Heavy Metal Blues with DFT (Calgary) N. Burton Molecular Electronic Structure Calculations (Manchester) Employing a Plane-Wave Basis: A Comparison With Gaussian Basis Calculation I. Gould Modelling Chlorophyll in solution: Experiment (Imperial College) and Theory in Unison M. Guest The Treatment of Large Molecular Systems; (Daresbury) NWchem and Fully Distributed Parallel Applications C. Reynolds Theoretical and Experimental Studies on (Essex) Cobalt-Based Bioreductive Anti-Cancer Agents V. Saunders Hartree-Fock Theory for Crystals of Large (Daresbury) Unit Cell. A. Stone Intermolecular Forces between Large Molecules (Cambridge) There will also be an "informal" poster session. Please send a title with your registration if you wish your poster title to appear in the programme. Accomdation will be in the Park Royal International Hotel in Stretton near Warrington. The hotel is located 12 minutes from Manchester Airport, 1 minute from Junction 10 of the M56, 5 minutes from Junction 20 of the M6 and midway between the cities of Chester, Liverpool and Manchester. The attendance fee is 110 pounds which includes accomodation, meals and transport to and from Daresbury Laboratory to the hotel. For those who do not require accomodation, the attendance fee is 15 pounds or 30 pounds if you wish to attend the evening meal on the Saturday. Registration enquiries and application forms to be sent to Dr. Phill Young, Daresbury Laboratory, Daresbury, Warrington, WA4 4AD e-mail p.e.young@dl.ac.uk phone +44-(0)1925-603657 fax +44-(0)1925-603634 Informal enquiries to Professor M. A. Robb, Chemistry Department,King's College London, Strand, London WC2R 2LS e-mail m.a.robb@kcl.ac.uk phone +44-(0)171-873-2098 fax +44-(0)172-873-2810 ------------------------------------------------------------------------------- R E G I S T R A T I O N F O R M Name: _____________________________________________________________________ Address: __________________________________________________________________ __________________________________________________________________ __________________________________________________________________ __________________________________________________________________ __________________________________________________________________ __________________________________________________________________ Email: _________________________________ I will require accomodation at the hotel. (110 pounds) (Yes/No)* I will attend the workshop during the day only (15 pounds) (Yes/No)* I will attend the workshop during the day and wish to attend the evening meal on Saturday (30 pounds) (Yes/No)* Total amount enclosed:________________________ (Please make cheques payable to DARESBURY LABORATORY) Please indicate any dietery requirements below. _____________________________________________________________________ [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Mon Jul 1 13:22:00 EDT 1996 Date: Mon, 1 Jul 96 15:29:52 BST From: P.E.Young@dl.ac.uk (P. Young) To: chemistry@infomeister.osc.edu Subject: 96.09.20 Quantum Theory of Large Systems Sender: Computational Chemistry List CCP1 Study Weekend Topic Quantum Theory of Large Systems Date: Dinner Fri. 20 Sept. to Lunch Sun. 22 Sept. 1996 Application and Registration: Deadline 1 Sept 1996 Venue: Daresbury Laboratory, Daresbury, Warrington UK Scope of Meeting: Approximately every two years, the UK CCP1 (Collaborative Computational Project 1: Electronic Structure Methods) organises a "Study Weekend". These are very informal meetings (maximum 40 participants) that are organised around topics that may form the basis of future collaborative work in CCP1. The previous meeting was organized on Hybrid methods. The meeting this year at Daresbury is focussed on methods (mainly ab initio) for studying large molecules. Thus the scope of the meeting includes DFT theory, the coulomb problem, fast multipole methods, distributed multipole methods and related techniques. Speaker Topic P. Gill Circumventing the Coulomb Problem (Cambridge) G. Scuseria Linear Scaling Electronic Structure Methods (Rice Univ. Houston) for Large Molecules T. Ziegler Beating the Heavy Metal Blues with DFT (Calgary) N. Burton Molecular Electronic Structure Calculations (Manchester) Employing a Plane-Wave Basis: A Comparison With Gaussian Basis Calculation I. Gould Modelling Chlorophyll in solution: Experiment (Imperial College) and Theory in Unison M. Guest The Treatment of Large Molecular Systems; (Daresbury) NWchem and Fully Distributed Parallel Applications C. Reynolds Theoretical and Experimental Studies on (Essex) Cobalt-Based Bioreductive Anti-Cancer Agents V. Saunders Hartree-Fock Theory for Crystals of Large (Daresbury) Unit Cell. A. Stone Intermolecular Forces between Large Molecules (Cambridge) There will also be an "informal" poster session. Please send a title with your registration if you wish your poster title to appear in the programme. Accomdation will be in the Park Royal International Hotel in Stretton near Warrington. The hotel is located 12 minutes from Manchester Airport, 1 minute from Junction 10 of the M56, 5 minutes from Junction 20 of the M6 and midway between the cities of Chester, Liverpool and Manchester. The attendance fee is 110 pounds which includes accomodation, meals and transport to and from Daresbury Laboratory to the hotel. For those who do not require accomodation, the attendance fee is 15 pounds or 30 pounds if you wish to attend the evening meal on the Saturday. Registration enquiries and application forms to be sent to Dr. Phill Young, Daresbury Laboratory, Daresbury, Warrington, WA4 4AD e-mail p.e.young@dl.ac.uk phone +44-(0)1925-603657 fax +44-(0)1925-603634 Informal enquiries to Professor M. A. Robb, Chemistry Department,King's College London, Strand, London WC2R 2LS e-mail m.a.robb@kcl.ac.uk phone +44-(0)171-873-2098 fax +44-(0)172-873-2810 ------------------------------------------------------------------------------- R E G I S T R A T I O N F O R M Name: _____________________________________________________________________ Address: __________________________________________________________________ __________________________________________________________________ __________________________________________________________________ __________________________________________________________________ __________________________________________________________________ __________________________________________________________________ Email: _________________________________ I will require accomodation at the hotel. (110 pounds) (Yes/No)* I will attend the workshop during the day only (15 pounds) (Yes/No)* I will attend the workshop during the day and wish to attend the evening meal on Saturday (30 pounds) (Yes/No)* Total amount enclosed:________________________ (Please make cheques payable to DARESBURY LABORATORY) Please indicate any dietary requirements below. _____________________________________________________________________ _____________________________________________________________________ [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From eising@igc.phys.chem.ethz.ch Tue Jun 25 09:35:00 EDT 1996 Date: Tue, 25 Jun 1996 08:36:10 -0400 Message-Id: To: jeanne@tc.cornell.edu From: jeanne@tc.cornell.edu (Jeanne C. Butler) Subject: 96.09.29 Workshop on Parallel Programming on the IBM RS/6000 SP Workshop on Parallel Programming on the IBM RS/6000 SP Sunday September 29 - Friday October 4, 1996 Cornell Theory Center Cornell University Ithaca, NY The Cornell Theory Center (CTC), a nationally funded high-performance computing and communications center, is offering a one-week workshop, including lectures and laboratory sessions, on parallel programming for the IBM SP. CTC's IBM SP, which consists of 512 RISC processors connected by a high-performance switch, is the largest of its kind in the world. The SP programming model is distributed memory. This workshop will offer sessions on the following topics: - CTC Essentials: What programmers need to know about CTC's IBM SP system configuration and administration. - Using CTC's IBM SP Effectively: How to design and code programs that make the best use of the IBM SP's features. - The Message Passing Interface (MPI) Standard Library: How to write parallel programs using this message passing standard. - Parallelization Case Study using MPI and High Performance Fortran (HPF): A step-by-step presentation of converting a serial program to a parallel program, and tuning its performance. All topics will be presented using a mix of lectures and programming exercises, giving participants hands-on experience with parallel programming. A full description of the topics, as well as the preliminary agenda and registration form, is available online at: http://www.tc.cornell.edu/Events/SP.Oct96/ (All trade names referenced are trademarks or registered trademarks of their respective companies.) REGISTRATION INFORMATION To apply, please complete the registration form found at: http://www.tc.cornell.edu/Events/SP.Oct96/ Send payment separately to arrive no later than August 16, 1996, to: Jeanne Butler Conference Assistant 427 Frank H. T. Rhodes Hall Ithaca, NY 14853-3801 FEES: Academic & Government Participants Half Day: $ 25* Full Day: $ 50 Full Workshop: $ 250 Corporate Participants Half Day: $ 110* Full Day: $ 225 Full Workshop: $ 995 Corporate Partnership Program Members Half Day: $ 85* Full Day: $ 175 Full Workshop: $ 745 *Sunday afternoon and Friday morning are half-day sessions. Checks should be made payable to Cornell University. Local applicants may charge the registration fee to the appropriate Cornell University account number. Registrations will not be acted upon until the payment arrives. Refunds will be made to those applicants not accepted to the workshop. Refunds cannot be made after an applicant is accepted. Course attendance is limited. Preference will be given to those who have already received a CTC allocation, to Corporate Partnership Program (CPP) members, and to those who have a CTC allocation application pending. It might be necessary to limit the number of attendees from any one research project. OTHER TRAINING OPPORTUNITIES Applicants should also be aware that CTC will be offering a Virtual Workshop (VW) over the winter months. This VW will offer World Wide Web versions of some of the material covered in this workshop, and it will include interactive logins on CTC's IBM SP for completion of exercises. CTC staff members offer consulting support to the VW participants through e-mail and through the CTC MOO. More information on this offering can be found at: http://www/Edu/VW/future.html For general information on current and future CTC workshops, go to: http://www.tc.cornell.edu/Edu/Upcoming/ [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From wallacem@laguna.arc.unm.edu Tue Sep 10 12:03:00 EDT 1996 From: Marlene Wallace To: "'jkl@osc.edu'" Subject: 96.09.30 Introduction to Parallel Computing Date: Tue, 10 Sep 1996 10:06:41 -0600 >>>>>>>>>> ARC WORKSHOP ANNOUNCEMENT <<<<<<<<<<< INTRODUCTION TO PARALLEL COMPUTING Sponsored by the UNM Albuquerque Resource Center September 30th through October 3rd 9:00AM to 5:00PM Monday Introduction to ARC & MHPCC Introduction to Parallel Computing Tuesday Parallel Virtual Machine Message Passing Interface Introduction to the SP1 Wednesday High Performance Fortran Parallel Libraries - An Overview Thursday Split-C, Specific Libraries, Advanced MPI, Object-Oriented Overview, Graphical Tools for Parallel Programming _____________________________________________________________ ABSTRACT Modern, affordable, high performance computing increasingly is based on use of many processors rather than one (or a few) very fast processors. This workshop concentrates on the software and strategies required to effectively use these architectures. An introduction to the ARC covers the hardware and software available at both the Albuquerque Resource Center and the Maui High Performance Computing Center. Location of on-line information, obtaining further assistance, the parallel environments, submitting, and running parallel jobs are also covered. Strategies for parallel programming are discussed along with constructing performance models to give theoretical performance guidance. One approach to using many processors in a program is to explicitly pass data between processors using message passing. In recent years, the development of portable libraries for message passing has greatly aided in the development of portable parallel application software. This workshop will cover the two most widely-used message passing libraries, PVM and MPI. The Parallel Virtual Machine (PVM) allows heterogeneous collections of computers to be linked together in a "virtual machine." Process control and dynamic process groups are some of the strengths of PVM covered in the workshop. The Message Passing Interface (MPI) is the most popular and widely used message passing library. Topics covered include point-to-point and collective communications. An overview is provided on the SP1 located at the Albuquerque Resource Center. There will be some discussion of the hardware features used that are necessary to understand the impacts on performance of parallel computing. The queuing system used on the SP1 is introduced and methods for submitting, monitoring, cancelling and other useful functions are covered. Examples of running different types of programs on the SP1 are given. Another approach to parallel computing is data parallel Fortran (HPF - High Performance Fortran), which is a set of extensions and functions for the Fortran 90 programming language. The goal of HPF is to provide data parallel programming features, data distribution features, extrinsic functions, additional intrinsic functions, and improved sequence and storage association for the Fortran language. Performance of several HPF compilers is discussed. A third approach to parallel computing is to use parallel matrix libraries to perform the more complicated parallel functions, usually involving matrix operations. The workshop covers the three public domain libraries, ScaLAPACK, PETSc and PIM and the commercial libraries, PESSL and NAG PVM Parallel Library. These libraries are a wide spectrum of linear algebraic operations that include the BLAS (Levels 1, 2, and 3), direct and iterative solvers, nonlinear solvers, eigensystem and singular value analysis, FFT in 2-D and 3-D, random number generators, numerical quadrature, etc. Use of these libraries can greatly speed the development of parallel code. This workshop discusses the capabilities of each of the libraries, how to use them and where to find more information. The last day provides more advanced topics to be covered based on the interests of the participants. The possible topics are Data Parallel C (Split-C), a specific matrix library, advanced MPI, object-oriented overview, or graphical tools for parallel computing. _______________________________________________________________ Registration is required by sending e-mail or calling: Marlene M. Wallace wallacem@arc.unm.edu 277-8299 FEES: * Registration fee is $25 and the materials fee is $50 made payable to: "University of New Mexico" Albuquerque Resource Center Galles Building - 1601 Central Ave., NE Albuquerque, NM 87131 Attn: Marlene M. Wallace LOCATION: UNM Galles Building, 1601 Central Ave., NE, ABQ, NM PARKING - FREE! The parking lot is located on the west side of the Galles building (Central & Ash, NE). Please arrive a few minutes early to obtain a parking permit from the receptionist. * Fees are waived for students (ID is required). _______________________________________________________________ [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-chemind-l@tecc.co.uk Sat Sep 21 12:57:00 EDT 1996 Date: Sat, 21 Sep 96 12:26:37 EDT From: Wendy Warr Message-Id: <9609211226.AA26853@cas.org> Subject: 96.10.03 The Web in Pharmaceuticals To: chemind-l@derwent.tecc.co.uk Making the Web Work for Pharmaceuticals A free one day conference organised by Silicon Graphics. Theale, Reading, UK, Thursday October 3, starting at 9 for 9.30. Speakers: Lord Wodehouse, Glaxo Wellcome, Peter McIntosh, SB Anil Dhiri, SB Ian Tarr, Current Drugs Chris Hardy, Silicon Graphics Alan Clay, New Scientist David Whitwell, Oracle Apply by fax to 0118 925 7899 or by email to caroline@reading.sgi.com Wendy Warr [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Fri Jun 28 13:21:00 EDT 1996 Date: Fri, 28 Jun 1996 12:22:33 -0400 (EDT) To: chemistry@osc.edu From: griffin@osc.edu (Lisa Griffin) Subject: 96.10.03 Drug Discovery/CombinatChem & StructBasedDesign 3rd Annual RANDOM & RATIONAL Drug Discovery Via Combinatorial Chemistry & Structure-Based Design This year's groundbreaking meeting for the first time features the presentation of integrated combinatorial and structure-based methods of drug discovery. The increasing convergence of these techniques may herald a new leap in efficiency as they are combined to more quickly generate and optimize lead compounds. A Uniquely Diverse, Novel And Interdisciplinary Symposium Designed For The Pharmaceutical Chemist Oct. 3-4, 1996 To Register Call: Hotel President Wilson 212-302-1800 (USA) Geneva, Switzerland info@srinstitute.com [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-chemind-l@tecc.co.uk Tue Sep 24 12:32:00 EDT 1996 Date: Tue, 24 Sep 96 06:01:40 EDT From: Wendy Warr Message-Id: <9609240601.AA7009@cas.org> Subject: 96.10.05 Data mining and visualization To: chemind-l@derwent.tecc.co.uk, chminf-l@iubvm.ucs.indiana.edu Bioinformatics Users' Group Workshop to be held at the Eighth International Genome Sequencing and Analysis Conference October 5, 2:00-4:00 P.M. The Woodward Room, Hyatt Regency Hilton Head, South Carolina Contact Juli Nash, Biology Market Manager, Silicon Graphics Computer Systems, Inc., Mailstop 8L-580, 2011 N. Shoreline Blvd., Mountain View, California, 94039-7311, tel. (415) 933- 2704, fax 415 933-3562, email Email: nash@sgi.com http://www.sgi.com/ChemBio. To register for this event, please send email to mdaly@asd.sgi.com. More information on the Silicon Graphics Bioinformatics Users' Group Web site at http://www.sgi.com/ChemBio/Events/events.html. Join us in a discussion on data mining and visualization as applied in genome analysis. Learn about the parallelization model that satisfies the throughput and turnaround performance demands of computational biology. A Discussion of Data Mining, Data Visualization,and the SMP Model of Parallelism Professor Charles Elkan, Dept. of Computer Science and Engineering, University of California, San Diego. Dr. Elkan will share his vision of the broad opportunities for data mining in genomic analyses, and discuss his experiences in developing tools for discovering motifs in DNA, RNA, and protein sequence data. Dr. Ingrid Akerblom, Incyte Pharmaceuticals. Dr. Akerblom, Senior Scientist, will demonstrate new visualization methods that Incyte has developed for enhancing gene discovery using the LIFESEQ database. These methods use Silicon Graphics MineSet, a data mining and visualization program-suite. Dr. Michael Schlenkrich, Silicon Graphics Chemistry Technology Center, Switzerland. Dr. Schlenkrich will explain what makes the shared memory parallelism (SMP) model of Silicon Graphics AE servers ideal for automated genome annotation as demonstrated by the performance of GeneQuiz during GeneCrunch, including parallelization techniques that will help you optimize your algorithms. Dr Wendy A Warr Wendy Warr and Associates, 6 Berwick Court Holmes Chapel, Cheshire CW4 7HZ, England Tel/fax +44 (0)1477 533837 waw22@xtrn.org http://www.warr.com [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Tue Jan 23 07:51:00 EST 1996 Date: Tue, 23 Jan 1996 13:13:59 GMT Message-Id: <199601231313.AA12859@pharma6.ethz.ch> To: chemistry@infomeister.osc.edu, chem-mod%mailbase@ac.uk, From: Didier Rognan Subject: 96.10.06 2nd Swiss Course on Medicinal Chemistry Second Swiss Course on Medicinal Chemistry 6-11 October 1996, Leysin, Switzerland organized by the Section of Medicinal Chemistry of the New Swiss Chemical Society SCOPE OF THE COURSE The course on medicinal chemistry offers to young scientists with a few years of experience in the pharmaceutical industry and interested Ph.D. students a broad overview of disciplines involved in modern preclinical drug research. The development of integrative abilities is a prerequisite to function in todays multidisciplinary drug discovery teams. The course is set up for synthetic organic chemists, as well as biologists and pharmacologists and those involved in drug design and the physicochemical characterization of biologically active compounds. Active participation by the participants in tutorials and the presentation of three case histories are important parts of the course. PROGRAMME AND LECTURERS What is medicinal chemistry? Prof. B. Testa (Uni. Lausanne, CH) Molecular & Cell Biology What are the targets for the medicinal chemist Dr. W. Schilling (Ciba, Basle - CH) Introduction to molecular biology Prof. T.H. Schwartz (Uni. Copenhagen, DK) Integration of molecular biology with medicinal chemistry Prof. T.H. Schwartz (Uni. Copenhagen, DK) Introduction to molecular immunology Dr. J.-Y. Bonnefoy (Glaxo, Geneva - CH) Lead Finding & Development Lead discovery Dr. M. Sills (Ciba, Summit - USA) Introduction to combinatorial chemistry Dr. E. Feder (Ciba, Basle- CH) Developing a lead Dr. D. Roberts (Zeneca, Macclesfield - UK) Patents and regulatory apects Dr. R. Ross (Sandoz, Basle - CH) Pharmacodynamics Principles of pharmacological assays Prof. H. M=F6hler (Uni. Z=FCrich, CH) Ion channels as drug targets Prof. U. Quast (Uni. T=FCbingen, D) Phamacokinetics, Toxicology & Drug Delivery Introduction to pharmacokinetics Prof. H. Spahn-Langguth (Uni. Halle, D) Introduction to drug metabolism Prof. B. Testa (Uni. Lausanne, CH) Introduction to molecular toxicoloy Prof. N.P.E. Vermeulen (Uni. Leiden, NL)= Formulation and drug delivery Prof. D. Crommelin (Uni. Utrecht, NL) Molecular Design & Lead Optimization Physicochemical concepts and drug absorption Dr. H. van de Waterbeemd (Roche, Basle - CH) Molecular modeling Prof. G. Folkers (ETH Z=FCrich, CH) Computer-assisted lead optimization Prof. H. Kubinyi (BASF, Ludwigshafen - D) Case Histories Development of aromatase inhibitors Prof. A. Bhatnagar (Ciba, Basle - CH) The story of LESCOL Dr. F. Kathawala (Sandoz, East Hanover - USA) Development of INVIRASE Dr. J. Lawton (Roche, Welwyn - UK) ORGANIZATION Prof. Gerd Folkers (ETHZ, chairman), Dr. H. van de Waterbeemd (Roche, vice-chairman) Dr. W. Froestl (Ciba), Dr. R. Jakob-Roetne (Roche), Dr. D. Rognan (ETHZ), Prof. B. Testa (Uni. Lausanne), Dr. R. Wenger (Sandoz) WORLD WIDE WEB A description of the course including programme, location, accomodation facilities and registration form can be found at the following URL: http://www.pharma.ethz.ch/leysin PRACTICAL INFORMATIONS Location The course will be held at the Classic Hotel in Leysin, Switzerland. In the heart of the "Alpes Vaudoises" and within easy reach of the towns of the Lake Geneva Region, Leysin is the perfect answer to the wishes and expectations of all those who love nature, winter and summer sports, walks, good food, the opportunity to meet interesting people, relaxation. Hotel The Classic is the largest hotel in Leysin, within the spirit of the resort. It offers a large array of single and double rooms, bars, restaurants, terrace, auditorium/cinema, gastronomic events. Registration fees The individual fee of Sfr 2500,- includes hotel accomodation with breakfast, course documentation, coffee breaks, lunches and dinner. Students pay a special price of only SFr 250,- (please include justification to your registration) Registration The registration form should be returned before the end of April 1996. The course is limited to about 60 participants. Confirmation and payment instructions will be sent to all accepted participants. Late registrations after May 1st 1996 will require 10% additional fee. Arrival Sunday October 11, 1996 in the afternoon. Welcome drink at 6 p.m. Language The official language of the course is English. ". . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . REGISTRATION FORM Second Swiss Course on Medicinal Chemistry (6-11 October 1996, Leysin, Switzerland) Name . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Organization . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Address . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Zip Code . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . City . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Country . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Present function . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Tel: . . . . . . . . . . . . . . . . . . . . . Fax: . . . . . . . . . . . . . . . . . . . . . E-mail: . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Signature . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Date . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Please return this form to: Prof. Gerd Folkers, Dpt. of Pharmacy - ETH Wintherturerstrasse 190- CH-8057 Z=FCrich, Switzerland Tel. +41.1.257 60 60, Fax: +41.1.262 15 80, E-mail: folkers@pharma.ethz.ch Payments should be made to: Bankaccount 0061-867802-80-1 of Cr=E9dit Suisse Claraplatz, CH-4005 Basel, Switzerland. (Ref: Swiss Med Chem) ----------------------------------------------------------- Dr. Didier Rognan Department of Pharmacy - ETH Winterthurerstr.190, Room I17M50 CH-8057 Zuerich phone:+41.1.257 60 63 fax: +41.1.262 15 80 email: didier@pharma.ethz.ch www: http://www.pharma.ethz.ch/~didier ----------------------------------------------------------- [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From amber-request@cgl.ucsf.EDU Thu Apr 4 17:55:00 EST 1996 From: mgmsorg@bellatrix.pcl.ox.ac.uk (mgmsorg) Subject: 96.10.07 1st Electronic Molec. Model. & Graphics Soc. Conf. To: amber@cgl.ucsf.EDU Date: Thu, 4 Apr 1996 23:31:00 +0000 (GMT) FIRST ELECTRONIC MOLECULAR GRAPHICS AND MODELLING SOCIETY CONFERENCE ******************************************************************** The First Electronic Molecular Graphics and Modelling Society Conference (MGMS EC-1) will be held on the Internet (the Net) and World Wide Web (the Web) from Oct 7-18, 1996. The conference is sponsored by Elsevier and the Molecular Graphics and Modelling Society and will be co-organized by Graham Richards, Art Olson, Rod Hubbard and Barry Hardy. MGMS EC-1 will be a fully international event open to all members of the scientific community and will cover a broad range of disciplines related to molecular modelling, graphics and simulation methods and applications. Conference subject areas are: Protein Structure; Membranes and Membrane Proteins; Bioinformatics; Computational Nanotechnology; Protein Folding; Modelling of In Vivo Activity; Knowledge-based Library Design; Surface Science; Host-guest interactions; Carbohydrates; Enzyme Mechanisms; Conformational Analysis; Nucleic Acids; Quantum Chemistry; Car-Parrinello Methods and Applications; Structure-based Design; Visualization; and Perspectives. Each subject area has a section convener who will screen abstracts sent by authors for suitability. Authors can opt to submit a non-permanent presentation like a normal conference poster or a presentation which will be refereed and considered for publication in the Journal of Molecular Graphics. Referees will be appointed by the section conveners. Presentations must be prepared in Hypertext Markup Language (HTML), graphics (GIF,JPEG) and other Web-compatible formats (VRML,Java,PDF) so that participants can view the papers via the World Wide Web. Aid and consultation will be provided to participants in the months prior to the event to help them with their presentation (Email:mgmsorg@bellatrix.pcl.ox.ac.uk). Further details will be given in the authors' guide accessible via the URL: http://bellatrix.pcl.ox.ac.uk/mgms/ During the conference discussions will take place via the Internet in real-time using a virtual conference centre based on a MOO (multiple-user domain, object oriented) and via Internet-accessible electronic mailing lists. Trial sessions for those not familiar with MOOs will be held before the conference. During the conference, a timetable for MOO discussion sessions of each section will be posted. Since these realtime discussions are an integral part of the conference, authors will be expected to attend one for their subject; the right is reserved not to referee submissions by authors who do not attend one of these sessions. The Conference will feature a Virtual Trade Center where commercial vendors, software and hardware developers, consultants, and contractors will be able to display their goods and services and provide software demonstrations in return for exhibition fees to support conference activities. Any potential exhibitors should contact Barry Hardy at barry@bellatrix.pcl.ox.ac.uk ******************* DEADLINES AND DATES 1) DO NOW - The MGMS mailing list Conference-related news and announcements will be posted regularly to the MGMS mailing list (http://bellatrix.pcl.ox.ac.uk/hypermail/mgms/). If you wish to subscribe to the MGMS list send the following one line message to majordomo@bellatrix.pcl.ox.ac.uk: subscribe mgms@bellatrix.pcl.ox.ac.uk your_email@address your_name 2) DO NOW - Registration The deadline for registration is Sept 15th 1996. Early registration is strongly encouraged to aid the efficient operation of the conference including the establishment of timely access to the conference. If you intend to participate in MGMS EC-1 please use the registration form accessible via http://bellatrix.pcl.ox.ac.uk/mgms/ which will be available for electronic registration starting April 22. The electronic registration will be used to construct a registrant database for the conference which will generate the conference mailing list and handle assignment of userids and passwords. In addition it is necessary to pay for registration via ordinary means: The conference fee will be 35 pounds sterling (50 US dollars) with a special rate for students of 20 pounds sterling (30 US dollars). A copy of a suitable student identification or a letter from the supervisor will be required to be charged at the lower rate. Cheques or bank orders (in pounds or dollars) should be made out to Greenlea Communications and mailed to: Dr. Barry Hardy, Physical and Theoretical Chemistry Laboratory, University of Oxford, South Parks Road, Oxford, OX1 3QZ, UK Please supply your complete name, address, fax and phone numbers, and email address in your correspondence. A conference userid and password will be forwarded to you. It is hoped to establish a credit card clearing service in May and information will be provided at the conference site in due course. Academic registrants from economically-disadvantaged countries can write to Barry Hardy requesting an exemption to the registration fee. Exemptions will be made on a discretionary basis taking into account the reasons given for the request and will be dependent on suitable funds being available. We will consider economically disadvantaged countries to include those of Eastern Europe, Africa, Central and South America, Indian sub-continent, etc. 3) DEADLINE for receipt of ABSTRACT. The deadline for receipt of presentation abstracts is July 1. Email your abstract directly to the appropriate section convener listed below. Fuller details of the scope of each section will be given in the authors' guide accessible via http://bellatrix.pcl.ox.ac.uk/mgms/ Your abstract should be no longer than 300 words. And remember to state which category of presentation (non-permanent poster or refereed paper) you wish. If you are unsure as to which section your abstract is suitable for, please email a possible section convener or Barry Hardy (barry@bellatrix.pcl.ox.ac.uk). Section conveners do have the discretion to reject abstracts, ask for revisions to an abstract or to send the abstract to the convener of a more suitable section. 4) DEADLINE for receipt of PRESENTATION The deadline for receipt of papers and posters is Sept 15th. You must deposit your text and graphics files at the conference ftp site for presentation at the conference. Ftp instructions are provided at the conference site. Hard copies of final refereed papers following the format of the Journal of Molecular Graphics should be sent by Dec 1 to: Graham Richards, Journal of Molecular Graphics, Physical & Theoretical Chemistry Lab, Sth Parks Rd, University of Oxford, Oxford, OX1 3QZ, UK. Journal guidelines will be posted at http://bellatrix.pcl.ox.ac.uk/mgms/ Although there is no limit to the graphics authors choose to display in their conference presentation, the editor reserves the right to limit the number of free colour figures in each printed journal article. 5) Refereeing Period The refereeing period will commence upon completion of the conference. If you have a presentation at MGMS EC-1 you may be requested to contribute a refereeing evaluation on another conference presentation. Referee reports will be due November 15. ******************* SECTIONS AND SECTION CONVENERS (Please email section conveners with questions related to your particular section and presentation. Details on the sections are accessible via http://bellatrix.pcl.ox.ac.uk/mgms/) Any general emails (such as registration queries, maillist queries, HTML queries, password queries, timetable queries, general technical advice on browsers and graphics, MOO queries, etc.) should be sent to: mgmsorg@bellatrix.pcl.ox.ac.uk 1. Protein Structure Rod Hubbard University of York, UK Email:rod@yorvic.york.ac.uk 2. Nucleic Acids David Beveridge Wesleyan University, USA Email:bever@rose.chem.wesleyan.edu 3. Membranes and Membrane Proteins Alan Robinson University of Oxford, UK Email:alan@bellatrix.pcl.ox.ac.uk and Terry Stouch Bristol-Myers Squibb, USA Email:stouch@dino.bms.com 4. Bioinformatics Convener to be announced Email:mgmsorg@bellatrix.pcl.ox.ac.uk 5. Computational Nanotechnology Al Globus NASA-Ames, USA Email:globus@nas.nasa.gov 6. Protein Folding Jeffrey Skolnick Scripps Institute, USA Email:skolnick@scripps.edu 7. Modelling of In Vivo Activity Edward Hodgkin Wyeth-Ayerst Research, USA Email:hodgkie@war.wyeth.com 8. Knowledge-based Library Design Mike Hann GlaxoWellcome, UK Email:mmh1203@ggr.co.uk 9. Surface Science Donald Brenner North Carolina State, USA Email:dwb@ripley.mte.ncsu.edu 10. Host-Guest interactions Jon Essex Southampton University, UK Email:J.W.Essex@soton.ac.uk 11. Carbohydrates and Protein-Carbohydrate Interactions Anne Imberty CNRS, France Email:imberty@nantes.inra.fr 12. Enzyme Mechanisms Guy Grant University College Dublin, Ireland Email:ggrant@macollamh.ucd.ie 13. Stochastic Methods for Conformational Sampling Robert Topper The Cooper Union, USA Email:topper@cooper.edu 14. Quantum Chemistry Tim Clark University of Erlangen, Germany Email:clark@organik.uni-erlangen.de 15. Structure-based Design David Winkler CSIRO, Australia Email:D.Winkler@chem.csiro.au 16. Car-Parrinello Methods and Applications Michele Parrinello Max-Planck Institute, Germany Email:prr@prr.mpi-stuttgart.mpg.de 17. Visualization Art Olson Scripps Institute, USA Email:olson@scripps.edu 18. Perspectives in Molecular Modelling Graham Richards University of Oxford, UK Email:gr@vax.ox.ac.uk [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-chemistry@osc.edu Tue Jul 23 15:42:00 EDT 1996 Date: Tue, 23 Jul 1996 15:31:03 -0400 From: jeanne@TC.Cornell.EDU (Jeanne C. Butler) Subject: 96.10.10 Experiences in System Administration of the IBM RS/6000 SP Cornell Theory Center Workshop Experiences in System Adminstration of the IBM RS/6000 SP Thursday, October 10 - Friday, October 11, 1996 Cornell Theory Center Cornell University Ithaca, NY Registration deadline: Friday, September 6, 1996 ------------- OVERVIEW ------------- The Cornell Theory Center (CTC), a nationally funded high performance computing center, is offering a 1.5 day workshop dealing with experiences in system administration of the IBM SP. The workshop will consist mainly of a series of panel sessions on different topics, given by representatives of CTC and several other SP sites. Each panel session will feature short presentations by panel members followed by time for discussion and questions from the audience. IBM will give a presentation on and demonstration of graphical tools being developed for system management. Ample time will be provided for informal discussions. CTC's SP, which consists of 512 RISC processors connected by a high performance switch, is the largest of its kind in the world. Resource scheduling is handled by EASY-LoadLeveler. Details may be found on the Web at http://www.tc.cornell.edu/Resources/. -------------------- PREREQUISITES -------------------- This workshop is intended for system administrators who already have experience in managing an SP system. Therefore, we will assume participants are already familiar with the basics of managing an SP system, and have had experience in doing so. Sessions will focus on sharing experiences, and will not be tutorials. There will not be any hands-on sessions. ------------------------------------ REGISTRATION INFORMATION ------------------------------------ To register for this workshop, and for additional information, go to: http://www.tc.cornell.edu/Edu/Upcoming/sysadm.html [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From iiv@mmlds1.pha.unc.edu Fri Jul 26 12:36:00 EDT 1996 Date: Fri, 26 Jul 1996 12:47:55 -0400 (EDT) From: Iosif Vaisman To: CHEMISTRY@infomeister.osc.edu Subject: 96.10.15 Computational Molecular Biology Workshop, October 15-19, 1996 CAROLINA WORKSHOPS University of North Carolina at Chapel Hill Computational Molecular Biology October 15 - 19, 1996 This course is designed for scientists with limited prior experience in computational molecular biology. The topics to be covered include: biomolecular informatics and databases, protein and nucleic acid sequence analysis and alignment, 3D protein structure analysis and prediction, molecular modeling and dynamic simulations of proteins and nucleic acids, and structure-based drug design. The workshop will consist of the in-depth theoretical lectures and intensive hands-on laboratory sessions. CAROLINA WORKSHOPS are intensive hands-on courses designed to teach cutting edge methods in molecular biology and biotechnology. Four or five courses on different topics in molecular biology and/or biotechnology are offered each year. The courses are designed for novice students as well as for individuals with prior experience. All students benefit from in-depth interaction with instructors. To apply, send a curriculum vitae and a brief letter describing your research interests and their relevance to the Workshop. Applicants should contact the program office as soon as possible. Please indicate your complete mailing address and telephone/fax number. Application Deadline-September 7, 1996. Tuition - $ 1,200.00. Participation is limited to 15 people, please apply early. COURSE DIRECTOR: Alexander Tropsha, Ph.D., University of North Carolina at Chapel Hill INSTRUCTORS: Frank K. Brown (Glaxo-Wellcome) Alexander Tropsha (UNC-Chapel Hill) Wayne Litaker (UNC-Chapel Hill) Iosif I. Vaisman (UNC-Chapel Hill) David C. Richardson (Duke University) For further information or to apply, contact: Dr. Wayne Litaker, Facility Director University of North Carolina at Chapel Hill Program in Molecular Biology & Biotechnology 442 Taylor Hall CB 7100 Chapel Hill, North Carolina 27599-7100 TELEPHONE (919) 966-1730, FAX (919) 966-6821 E-MAIL litaker@med.unc.edu [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From donna@TC.Cornell.EDU Fri Jul 19 09:20:14 EDT 1996 Date: Fri, 19 Jul 1996 09:20:14 -0400 From: donna@TC.Cornell.EDU (Donna Smith) Subject: 96.10.18 Structural Biology Symposium CORNELL THEORY CENTER SYMPOSIUM Structural Biology October 18, 1996 700 Clark Hall Cornell University campus Sponsored by NIH's National Center for Research Resources Speakers: David Thirumalai, University of Maryland Ronald Levy, Rutgers University William Jorgensen, Yale University Bernard Brooks, National Institutes of Health Jos Onuchic, University of California at San Diego Enrico Clementi, Universit L. Pasteur Charles Brooks, Scripps Research Institute Poster & Video Theatre, to apply send a short abstract to, donna@tc.cornell.edu. Symposium is free of charge. For registration information, contact donna@tc.cornell.edu or, http://www.tc.cornell.edu/Events ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Donna Smith, Cornell Theory Center, Rhodes Hall, Ithaca, NY 14853 phone 607-254-8614, fax 607-254-8888 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From eising@igc.phys.chem.ethz.ch Thu Jun 20 15:02:00 EDT 1996 Date: Thu, 20 Jun 1996 14:40:31 -0400 To: jeanne@tc.cornell.edu From: jeanne@tc.cornell.edu (Jeanne C. Butler) Subject: 96.10.20 Biochemistry Applications Software Workshop Biochemistry Applications Software Workshop October 20 - 22, 1996 Cornell Theory Center Cornell University Ithaca, NY Registration deadline: September 6, 1996 The Cornell Theory Center (CTC), a nationally funded high-performance computing and communications center, is offering three days of lecture and laboratory sessions on some popular computational chemistry packages. A mix of software for electronic structure calculations and software for molecular dynamics modeling will be presented by the developers. There will be time for hands-on work with each code using the CTC's 512-processor IBM SP. This workshop will emphasize choosing the right software package for your application problem and using it effectively. Participants are expected to have some background theoretical knowledge of molecular mechanics, ab initio molecular orbital theory, and semi-empirical methods; prior experience with UNIX is highly desirable. The speakers Doug Fox, Gaussian, Inc.: Gaussian 94 Mark Gordon, Iowa State University: GAMESS Byron Lengsfield, IBM Almaden Research Center: Mulliken Rich Friesner, Columbia University & Schroedinger, Inc.: PS-GVB Akbar Nayeem, Tripos, Inc.: SYBYL Ping Yip, Molecular Simulations, Inc.: Discover, Insight, Affinity Who should attend ---------------------- This workshop is appropriate for faculty, postdocs, and graduate students interested in molecular modeling and electronic structure calculations. Professionals in the pharmaceutical, biomedical, and chemical industries may wish to attend. Although several of the codes run in parallel on the SP, no prior knowledge of parallel processing is required for this workshop. The facilities --------------- One half-day session will be devoted to each software package. Each talk will be followed by a hands-on session in CTC's training facility, giving all participants a chance to work with the software with help from the developer and CTC staff. The training facility is equipped with 44 IBM RS/6000 workstations and 12 SGI Indys. Further information ----------------------- For the latest detailed information on the agenda, the speakers, their software packages, and registration forms, see http://www.tc.cornell.edu/Edu/Upcoming/biochem.html. For additional information, or to obtain a hardcopy version of the Web site pages, please contact: Jeanne Butler jeanne@tc.cornell.edu On October 18, 1996, CTC will also offer a symposium on structural biology. See http://www.tc.cornell.edu/Events/oct96.symp.preannounce.html. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Thu Jan 25 05:01:00 EST 1996 From: Date: Thu, 25 Jan 1996 10:56:46 +0000 To: chemistry@osc.edu Subject: 96.10.21 CONGRES DES CHIMISTES THEORICIENS FRANCAIS @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ 5eme Reunion des Chimistes Theoriciens Francais @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ 5eme R C T F 21 - 25 Octobre 1996 - Arcachon sous l'egide de l'Universite Bordeaux I de la Region Aquitaine du Ministere de l'Education Nationale et du Centre National de la Recherche Scientifique Objectif et Programme Les reunions des Chimistes Theoriciens Francais, qui s'etaient tenues a Orsay (1983), au col de la Schlucht (1985), a Bombannes (1987) et a Chantilly (1989), avaient permis de faire le point sur l'avancement de la discipline et de constater son impact grandissant dans le monde des experimentateurs. Cette 5eme Reunion des Chimistes Theoriciens Francais a pour but de renouer les liens entre les membres de la communaute, de faciliter les contacts entre les generations et d'etablir un bilan ainsi qu'une prospective sur les avancees de la Chimie Theorique. Cette reunion doit etre largement ouverte a tous les axes de la Chimie Theorique actuelle. Neanmoins, dans un souci d'harmonie des presentations, nous proposons de consacrer les quatre matinees aux quatre themes larges suivants: - Les methodes de la Chimie Quantique - Le langage orbitalaire en Chimie Theorique - La reactivite et la dynamique reactionnelle - Les systemes complexes: vers le macroscopique Un certain nombre de collegues chercheurs confirmes sont deja pressentis pour les conferences du matin (J. Angyan, M. Benard, X. Chapuisat, M. Field, J. Hafner, J. L. Heuilly, Y. Jean, C. Leforestier, C. Marsden, G. Pastor, P. Rosmus, A. Savin). Les communications de l'apres-midi seront reservees en priorite aux jeunes chercheurs theoriciens recrutes recemment dans nos laboratoires. Cette Reunion se tiendra au Palais des Congres d'Arcachon du 21 au 25 octobre 1996. Organisation des Journees -3 conferences d'une heure au maximum chacune discussions incluses (4 conferences le vendredi), chaque matin (4 matinees, soit 13 conferences), - 5 a 6 communications orales de 20 minutes chacune, en fin d'apres-midi (3 apres-midis, soit de 15 a 18 communications) - 2 seances de posters le mardi et le mercredi, en soiree. Comite Scientifique J. P. Daudey (Toulouse), C. Leforestier (Montpellier), J. C. Rayez (Bordeaux), J. L. Rivail (Nancy), F. Volatron (Orsay). Comite d'Organisation J.C. Rayez (responsable), F. Achard (tresorier), L. Bonnet, L. Ducasse, A. Fritsch, Ph. Halvick, M. Kressler, D. Liotard, M. Pesquer, M.-T. Rayez,, A. Salin, T. Stoeklin, G. Volpilhac Inscription $$$$$$$$$$$$ Le montant des frais d'inscription est de 900F. Logement et repas Le montant total des frais d'hebergement est de 2100F. Le logement sera assure dans des hotels de categorie 2* directement situes a proximite immediate du palais des Congres. Les repas seront servis sur le lieu du congres. Ce montant sera a regler directement au Palais des Congres lors de l'inscription definitive (la date limite pour cette inscription sera indiquee dans la 2eme circulaire). Renseignements et correspondance $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ 5eme RCTF Laboratoire de Physico-Chimie Theorique URA 503 CNRS Universite Bordeaux I, 33405 Talence Cedex. Tel. : 56.84.63.13 / FAX : 56.84.66.45 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ e.mail : achard @ lpct.u-bordeaux.fr <--- <--- <----<--------<------- $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ Bulletin d'inscription( a retourner par le reseau svp) a retourner avant le 15 mars 1996 Nom : Mr / Mme / Mlle ........................................................................ Prenom : ............................................................... Organisme : ........................................................................ ........................................................................ ........................................................................ Adresse : ........................................................................ ........................................................................ Tel. : FAX : e-mail : je souhaite participer et recevoir la 2eme circulaire: ................. je souhaite presenter : un poster ........................................ une communication orale........................... Titre : ................................................................ ........................................................................ ........................................................................ ........................................................................ ........................................................................ ........................................................................ ........................................................................ **************************************************** * * Michel PESQUER E-Mail: pesquer@lpct.u-bordeaux.fr * **************************************************** * Labo: Physicochimie theorique. - U.B.I. - 33405 Talence Cedex * * Tel 56 84 63 12 Fax 56 84 66 45 **************************************************** * Delegation Regionale du CNRS. - B.P.105 - 33402 Talence Cedex * * Tel 56 37 80 80 Fax 57 96 10 56 * *************************************************** [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From Gaussian1@aol.com Fri Aug 2 14:59:00 EDT 1996 From: Date: Fri, 2 Aug 1996 15:00:26 -0400 To: CHEMISTRY@infomeister.osc.edu Subject: 96.10.22 Gaussian Workshop in Mexico City ** Gaussian Workshop in Mexico City, October 22-25 ** Gaussian, Inc. will be holding a workshop in Mexico City October 22-26 of this year. This workshop is cosponsored by Silicon Graphics, Inc. It will be held at the Division de Ciencias Basicas y Ingenieria of the Univ. Autonoma Metropolitana Iztpalapa in Mexico City, Mexico. The workshop "Introduction to Gaussian: Theory and Practice," will cover the full range of methods available in the Gaussian package with emphasis on new methods and features which make Gaussian applicable to an ever widening spectrum of research applications. Instructors for the workshop will include Dr. Mike Frisch and Dr. Doug Fox (Gaussian, Inc.) Dr. H. Bernard Schlegel (Gaussian, Inc. and Wayne State University), Dr. Gustavo Scuseria (Rice University), Dr. Jerzy Cioslowski (Florida State University) & Dr. Eric Glendenning (Indiana State University). The workshop is structured to provide an introduction to electronic structure theory as well as a hands-on review for researchers already active in the field. The workshop is open to researchers at all levels of academic, government and industrial research. The topics to be covered include the following: * Introduction to Electronic Structure Theory * Model Chemistries: A Framework for Understanding Electronic Structure Theory Results * Geometry Optimization Techniques * Electron Correlation Methods * Density Functional Theory Methods * Excited State via CI-Singles * Thermochemistry via Model Chemistries * Predicting Molecular Properties * Solvent Effects on Molecular Electronic Structure * Gaussian Utilities * Estimating Resource Requirements There will be hands-on sessions each day between the morning and afternoon lectures. Additional hands-on sessions may be available at other times. Workshop participants will be provided with access to an SGI workstation to complete exercises, experiment and/or conduct short research topics. Each workshop participants will also receive the course materials, the Gaussian 94 User's Reference and a copy of Exploring Chemistry with Electronic Structure Methods. The cost of the workshop is $200 commercial and $110 academic. For further details and application procedures, contact the workshop coordinator at Gaussian, Inc. at the phone or fax number given below, or by sending e-mail to info@gaussian.com. Best Regards, David *------------------------*------------------------*-----------------------* | David J. Moses, Ph.D. | Carnegie Office Park | info@gaussian.com | | Vice President, C.O.O. | Building Six | 412-279-6700 (Voice) | | Gaussian, Inc. | Pittsburgh, PA 15106 | 412-279-2118 (FAX) | *------------------------*------------------------*-----------------------* [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Thu Jun 13 06:27:00 EDT 1996 From: Date: Thu, 13 Jun 1996 11:38:56 +0100 (MET) Subject: 96.10.22 School on Medicinal Chemistry To: chemistry@osc.edu Below follows information about the Vth School on Medicinal Chemistry organized by the Leiden/Amsterdam Center for Drug Research. Please, do not hesitate to contact me for further information (ijzerman@rulgca.leidenuniv.nl). =============================================================== 22-25 October 1996, Noordwijkerhout, The Netherlands Vth LACDR SCHOOL ON MEDICINAL CHEMISTRY The development of new drugs has become largely dependent on a deeper understanding of human (patho)physiology. Nowadays, pharmacology and toxicology, both in vitro and in vivo, are essential to exploit fundamental knowledge for the development of drug candidates. As a conse- quence, both disciplines are more and more applied at an early stage of drug design to guide synthetic strategies. The course encompasses basic and advanced aspects of lead finding, pharmacology and toxicology to provide research chemists in the pharmaceutical industry with the appropriate background for their daily practice. Topics include the impact of new research fields and techniques, such as molecular biology and molecular modelling, on drug research, as well as a thorough introduction in pharmacodynamics, pharmacokinetics and molecular toxicology. New in the 5th School will be the topic of combinatorial chemistry and molecular diversity. In addition, three case histories will give a flavour of chance and strategy in drug development. Essential to the course is a workshop-like case-study ('the design of a new drug') in which all participants are actively engaged. Acclaims from participants to the previous schools: excellent documentation....; case-study very useful....; very clear review of drug research today....; lectures very good....; beyond expectation....; intellectually most stimulating. COURSE DIRECTION Prof.dr. H. Timmerman, Director of Research Leiden/Amsterdam Center for Drug Research Head Department of Pharmacochemistry, Faculty of Chemistry, Vrije Universiteit Amsterdam, The Netherlands. His research programme mainly concerns the different histamine receptors and their ligands. He is a member of the editorial boards of several international journals and editor of the series Pharmacochemistry Library (Elsevier) and Methods and Principles in Medicinal Chemistry (VCH). Dr. A.P. IJzerman Associate Professor, Division of Medicinal Chemistry, Leiden-/Amsterdam Center for Drug Research, Leiden University, The Netherlands. Dr. IJzerman supervises the receptor research group at the Center, and is involved in research on purinergic receptors and drug design. He has ample experience in modern techniques to study ligand-receptor interactions, such as molecular modelling/computer graphics. He is a referee to major international journals in pharmacology, medicinal chemistry and pharmaceutics. REGISTRATION INFORMATION Course location The course will be held at the Leeuwenhorst Congress Center, Noordwijkerhout, The Netherlands. Tel. 31 252 37 88 88. Hotel accommodation A number of fully equipped single rooms have been reserved at the Congress Center. Fee Individuals: Hfl. 2.800,-. This includes course documentation, mid-session refreshments, lunches, dinners and hotel accommodation with breakfast (3 nights). Group fee: Hfl. 2.800,- for the first participant and Hfl. 2.600,- for the second and following participants from the same organization. Ph.D. students: Up to five Ph.D. students may attend the course for a reduced fee. A statement of the supervisor acknowledging the status of Ph.D. student should accompany the registration form. Registration and payment: It is advised to forward the registration form as soon as possible in view of the limited course capacity of 25 participants. Confirmation of registration will be returned upon receipt, together with an invoice for the course fee. Registration will not be final until payment is received. The organization reserves the right to cancel the course should the number of registrations be lower than 12. Notice of cancellation, with a full refund, will be given before September 1996. Cancellations: Cancellations with a full refund may be made until September 1, 1996. Cancellations between September 1 and October 1, 1996: 50% refund. No refund is possible on cancellations received after this date. Substitutions may be made at any time. Arrival: October 22, 1996, 9.30-10.00 a.m. Course language: The official language of the course is English. COURSE PROGRAMME Tuesday, October 22, 9.30 - 10.00 Registration =====Pharmacology===== 10.00 - 11.00 Mathematics of receptor-ligand interaction, dr. A.P. IJzerman, Leiden, NL 11.15 - 12.15 Receptor binding in industrial perspective, dr. M. Tulp, Weesp, NL 13.30 - 14.30 Signal transduction and second messengers, prof.dr. A. Bast, Amsterdam NL 14.30 - 15.30 Selection of pharmacological methods, illustrated with antidepressants, dr. C.L.E. Broekkamp, Oss, NL 16.00 - 17.00 Molecular biology in drug design, dr. R. Leurs, Amsterdam NL 20.30 - 21.30 Case history 'Taxol', dr. G. Gallant, Brussels, B Wednesday, October 23, =====Pharmacology (cont)===== 9.00 - 10.15 Clinical pharmacology: what happens to your molecule?, prof.dr. A.F. Cohen, Leiden, NL 10.45 - 11.30 Case study in drug design: introduction, dr. L. Cohen, Leiden, NL 11.30 - 12.30 The concept of drug selectivity, prof.dr. H. Timmerman, Amsterdam, NL 13.30 - 17.30 Case study in drug design, participants 20.30 - 21.30 Case history 'Omeprazole', dr. P. Lindberg, Molndal, Sweden Thursday, October 24, =====Fate of drugs===== 9.00 - 10.30 Introduction to the pharmacokinetics of drugs, dr. W. Meuldermans, Beerse, B 11.00 - 12.00 Toxicology in industry, dr. W. Coussement, Beerse, B 12.00 - 13.00 In vitro toxicology in drug research, dr. J.F. Nagelkerke, Leiden, NL =====Lead finding and optimization===== 14.30 - 15.30 Combinatorial chemistry, prof.dr. H.C.J. Ottenheijm, Oss, NL 16.00 - 17.00 Screening of biological materials, dr. S. Wrigley, Slough, GB 20.30 - 21.30 Case history 'Knowledge protection', dr. H.W. Raven, Amsterdam, NL Friday, October 25, =====Lead finding and optimization (cont.)===== 9.00 - 10.00 3D-databases in drug design, dr. S. van Helden, Oss, NL 10.30 - 11.30 Molecular modeling in drug design, prof.dr. J. Tollenaere, Beerse, B, Utrecht, NL 11.30 - 12.30 Novel targets for drug design, Dr. A.J.M. van Oosterhout, Utrecht, NL 14.00 - 16.00 Case study in drug design: presentation, participants REGISTRATION FORM Vth LACDR School on Medicinal Chemistry 22-25 October 1996 Name: Organization: Position: Address: Postal code: City: State/country: Telephone: Fax: Date of arrival: Date of departure: Payment [ ] cheque enclosed [ ] please charge my credit card [ ] Master/Eurocard [ ] Visa Card number: ..........................................Expiry Date:.................... Signature: Date: Return by fax or regular mail to: LACDR-Secretariat, c/o Mrs. F.J. Velthorst, P.O.Box 9502, 2300 RA Leiden, The Netherlands. Phone: 31 71 5274341; Fax 31 71 5274277 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-chminf-l@IUBVM.UCS.INDIANA.EDU Mon Apr 8 05:03:00 EDT 1996 Date: Mon, 8 Apr 1996 11:32:48 UTC From: suleyman aydin Subject: 96.10.22 Int. Symp. Chem. Natural Prod. To: 2 nd INTERNATIONAL SYMPOSIUM ON THE C H E M I S T R Y of N A T U R A L C O M P O U N D S (SCNC) 22-24 OCTOBER 1996 - ESKISEHIR / TURKEY The 1st Symposium on the Chemistry of Natural Compounds was held between october 5-7, 1994 in Tashkent, Uzbekistan. ... Interested scientists with OR without scientific contribution are invited Secreteriat: - - - - - - 2nd International Symposium on the Chemistry of Natural Compunds Dr. Nese KIRIMER Anadolu University Medicinal and Aromatic and Drug Research Centre (TBAM) 26470 - Eskisehir / TURKEY -the above address holds also for the snail-mail address- e-mail: tbam@vm.baum.anadolu.edu.tr fax-mail: +90.222.3350127 voice-mail: +90.222.3352952 telex.....: 35147 esak tr R E G I S T R A T I O N - - - - - - - - - - - - - - - - - - - - - - Registration includes attendance in all sessions, coffe/tea, lunch, welcome reception and symposium stationary. Venue . . . . . .: Anadolu University, Eskisehir, Turkey Language . . . . : English Registration fees: 60 USD (before 1st Aug.1996) 75 USD (after 1st AUg. 1996) Registration and accomodation are guaranteed, only after the fees are payed. Bank Transfer to: VAKIFLAR Bank, Anadolu University Bureau, Eskisehir TURKEY. Account no: 4000703 (USD account); 2000705 TL (account) For payment in Turkish Lira, the prevailing VAKIFBANK exchange rate at the time of payment shall be applied. (VAKIFLAR Bank and VAKFBANK are used for the same bank, the latter for the short name -typer's note-) HOTEL ACCOMODATION: The rates include bed and breakfast. Please include the room deposit with your Registration Fee. Hotel deposit per room is 20 USD. No reservation will be made without deposit. single (USD) double(USD) Anadolu Hotel 27 37 Buyuk Hotel 20 30 Emek Hotel 20 28 INFORMATION about PRESENTATIONS: Oral presentations : 15 min + 5 min discussion, Poster presentations: 75 cm x 120 height. R E G I S T R A T I O N F O R M- - - - - - - - - - - - - - - - - - - I shall participate in the 2nd International Symposium on the Chemistry of Natural Compounds, 22-24 October 1996 in Eskisehir, TURKEY title......: Prof./Dr./Mr./Ms. First Name.: Surname : Institute : Address : Postal Code: City: Country: Tel : Fax : e-mail : I would like to present an oral (_) and/or a poster (_) entitled ..... ........................................................................ ........................................................................ ........................................................................ (Please fill out the attached abstract form) I will use ( ) overhead ( ) slide project I would like to have the following accomodation for ......... nights starting from ....... to ........ Please tick the hotel and room chose single double Anadolu Hotel ( ) ( ) Buyuk Hotel ( ) ( ) Emek Hotel ( ) ( ) The amount USD / TL ....... (Registration, Hotel Deposit) has been transferred to VAKIFLAR BANK, Anadolu Univ.Bureau, Eskisehir, Turkey. I would like to pay credit card ( ) Visa ( ) Master / EURO Card No: Amount: Expiry date: Date: Signature: [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From march@bioc.rice.edu Thu Jul 18 17:35:00 EDT 1996 From: Marc Archambault Date: Thu, 18 Jul 1996 16:41:45 +0000 To: chemistry-request@osc.edu Subject: 96.10.25 Symposium Announcement CALL FOR ABSTRACTS *** SYMPOSIUM ANNOUNCEMENT Abstract deadline moved to July 25, but those wishing to submit an abstract but requiring some additional time may contact Marc Archambault at march@bioc.rice.edu to request an extension. Younger investigators especially encouraged! "Computational Biology: Methods in Biomolecular Imaging" an American Society for Biochemistry and Molecular Biology Fall Symposium, Co-Sponsored by the W. M. Keck Center for Computational Biology, Houston, TX DATE & LOCATION: 25-28 October 1996, Whistler, British Columbia, Canada WEB SITE: http://ncmi.bioch.bcm.tmc.edu/~amy/ASBMB.html Organized by Kathleen S. Matthews, Rice University; Wah Chiu, Baylor College of Medicine; B. Montgomery Pettitt, University of Houston; and George N. Phillips, Jr., Rice University Keynote Address, Michael Rossmann, Purdue University Experimental Structural Methods, Keith Moffat, University of Chicago Computational Structural Methods, George N. Phillips, Jr., Rice University Experimental Imaging Methods, Wah Chiu, Baylor College of Medicine Computational Imaging Methods, Gerard Bricogne, Medical Research Council, Cambridge, UK Graphics and Visualization, Bridget Carragher, University of Illinois, Urbana Other Invited Speakers include: Michael Pique, Scripps Research Institute Axel T. BrKenneth H. Downing, UC, Berkeley Helen Hansma, UC, Santa Barbara Wayne A. Hendrickson, Columbia University Richard Tapia, Rice University L. Ridgway Scott, University of Houston Marin van Heel, Imperial College, London Edgar Weckert, Universitaet Karlsruhe Kurt W Abstract Deadline: July 25, 1996 (inquire about extensions to march@bioc.rice.edu) Room Reservations: September 25, 1996 Advance Registration: October 11, 1996 For more information contact: ASBMB 9650 Rockville Pike Bethesda, MD 20814-3998 FAX: (301) 530-7014 Telephone: (301) 530-7010 Email: gswindle@osmc.faseb.org or: Marc L. Archambault, Executive Director W. M. Keck Center for Computational Biology Rice University MS 141 6100 S. Main Street Houston, TX 77005 FAX: +1 (713) 527-4659 or +1 (713) 285-5454 Telephone: (713) 527-4752 E-mail: march@rice.edu [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From Smb@Smb.Chem.Niu.Edu Thu Jul 11 12:03:00 EDT 1996 Date: Thu, 11 Jul 96 07:41:48 -0500 From: smb@smb.chem.niu.edu (Steven Bachrach) Message-Id: <9607111241.AA21645@smb.chem.niu.edu> To: CHEMISTRY@ccl.osc.edu Subject: 96.11.XX 3rd Electronic Comp. Chem. Conf. (ECCC-3) The Third Electronic Computational Chemistry Conference (ECC-3) will be held during the month of November 1996. As before, ECCC-3 will be a fully electronic conference devoted to all aspects of computational chemitry. Papers, posters and discussions will be handled entirely using the world-wide web. We invite all computational chemists to participate - one of the main advantages of e-conferencing is the ability to easily adapt the conference to one's busy schedule! As before, there is no registration fee for ECCC-3. Dates of Interest ----------------- September 30, 1996- Deadline for submission of abstracts October 4, 1996 - Registration begins October 25, 1996 - Final papers due November 1, 1996 - Conference begins November 30, 1996 - Conference ends Complete details of the conference are available at http://hackberry.chem.niu.edu/ECCC3 Questions and comments can be sent to any of the organizers: Steven Bachrach smb@smb.chem.niu.edu Stepehen Gray gray@tcg.anl.gov Henry Rzepa h.rzepa@ic.ac.uk Harold Schranz Harold.Schranz@anu.edu.au Herbert Homeier herbert.homeier@chemie.uni-regensburg.de Steven Bachrach Department of Chemistry Northern Illinois University DeKalb, Il 60115 Phone: (815)753-6863 smb@smb.chem.niu.edu Fax: (815)753-4802 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Wed May 1 13:59:00 EDT 1996 Message-Id: <1.5.4.32.19960501171423.0067e16c@whale.st.usm.edu> Date: Wed, 01 May 1996 12:14:23 -0500 To: chemistry@ccl.osc.edu From: Mike Stewart Subject: 96.11.01 5th Conf. on Current Trends in Comp. Chem. Sender: Computational Chemistry List Dear Colleague: We are pleased to announce the 5th conference on CURRENT TRENDS IN COMPUTATIONAL CHEMISTRY. This symposium, organized by Jackson State University, will cover all areas of Computational Chemistry, as well as Quantum Chemistry. The local host of the conference is US Army Corps of Engineers Waterways Experiments Station in Vicksburg. The meeting will be held at the Holiday Inn of Vicksburg (40 miles west of Jackson), Mississippi, on November 1 & 2, 1996. The format consists of a series of plenary lectures and poster presentations on Friday and Saturday, covering applications as well as theory. In addition, a banquet is scheduled on Friday night and a reception and dinner on Saturday evening. We are planning to publish extended abstracts (up to 4 pages) of all invited talks and poster presentations. Original scientific contributions will be published in a special issue of the Journal of Molecular Structure (THEOCHEM). Manuscripts for inclusion in the special issue should be submitted in triplicate upon arrival at the registration desk. The submitted papers will follow the journal's standard refereeing procedure. Following this letter are the conference schedule and a registration form. The deadline for registration and abstract submission is September 30, 1996. Sincerely, Jerzy Leszczynski Chairman of the Organizing Committee Jackson State University Dept of Chemistry 1400 JR Lynch St. Jackson, MS 39217 Phone: (601) 973-3482 Fax: (601) 973-3674 E-Mail: jerzy2@iris5.jsums.edu PROGRAM The program will include invited papers and contributed posters in all areas of Quantum and Computational Chemistry. FRIDAY, NOVEMBER 1, 1996 Registration 8:00AM - 12:00N 2:00PM - 4:00PM Continental Breakfast 8:00AM - 9:00AM Opening Ceremony 9:00AM - 9:30AM MORNING SESSION 9:30AM - 12:50PM Session Chair: Mike Zerner, University of Florida Harold Scheraga, Cornell University "Global Optimization in Computations of Protein Folding" Pavel Hobza, Czech Academy of Sciences "Structure and Properties of DNA Base Pairs: A Theoretical Study" Coffee Break 11:00AM - 11:20AM Nils Y. Ohrn, University of Florida "The Wavefunction Phase Space: An Approach to the Dynamics of Molecular Systems" Josef Paldus, University of Waterloo "Unitary Group-based Coupled-cluster Approach to Open Shells: Basic Ideas and Recent Developments" Lunch Break 12:50PM - 2:00PM AFTERNOON SESSION 2:00PM - 3:30PM Session Chair: Donald Truhlar, University of Minnesota Dennis Salahub, Universite de Montreal "Improving and Applying Density Functional Theory for More and More Complex Systems and Processes" Gustavo E. Scuseria, Rice University "Achieving Linear Scaling in Density Functional Calculations of Large Molecular Systems" Coffee Break 3:30PM - 4:00PM Tour of the WES Facilities 4:00PM - 5:30PM FIRST POSTER SESSION 6:00PM - 7:15PM Cocktails 7:30PM - 8:30PM BANQUET 8:30PM - 10:30PM Speaker: Dr. Richard Chait, Director of Army Research & Laboratory Management SATURDAY, NOVEMBER 2, 1996 Continental Breakfast 8:00AM - 9:00AM Registration 8:30AM - 11:00AM MORNING SESSION 9:00AM - 12:30PM Session Chair: Svein Larsson, Chalmers University of Technology and University of Goteborg Jean-Louis Rivail, Universite Henri Poincare Title TBA Joseph S. Francisco, Purdue University "Unraveling the Chemistry of the Atmosphere: New Roles for Computational Chemistry" Coffee Break 10:30AM - 11:00AM John Stanton, University of Texas at Austin "Overview of the Equation-of-motion Coupled-cluster Methods" Suehiro Iwata, Institute of Molecular Science, Okazaki Spectroscopies, Reactions and Dynamics of Molecular Clusters Lunch Break 12:30PM - 2:00PM AFTERNOON SESSION 2:00PM - 4:15PM Neil Ostlund, Hypercube Inc. "A Chemist's Developer's Kit: Building Computational Chemistry Software Without Reinventing the Wheel" Michael L. McKee, Auburn University "Computational Studies of Boranes and Carboranes" Peter Schwerdtfeger, University of Auckland Superheavy Elements - A Challenge for Different Relativistic Methods Coffee Break 4:15PM - 4:45PM SECOND POSTER SESSION 4:45PM - 6:00PM Dinner/Reception 6:30PM - 10:00PM Updated information on conference activities and the subjects of the invited speakers' talks will be available on the World Wide Web at http://tiger.jsums.edu/~mikes/compconf.html Registration form: 5th Conference on CURRENT TRENDS IN COMPUTATIONAL CHEMISTRY NOVEMBER 1 & 2, 1996, Jackson, Mississippi 1. NAME:___________________________________________________________ MAILING ADDRESS:________________________________________________ TELEPHONE:____________ FAX:___________ E-MAIL:__________________ 2. If you wish to present a poster, please indicate the title below. All abstracts are due September 30, 1996 (up to 4 pages in length, presenting author underlined, photo-ready quality, in duplicate) to ensure publication in the Conference Materials. TITLE:__________________________________________________________ AUTHORS:________________________________________________________ 3. Conference materials, Banquet and reception fee, all meals from breakfast on Friday through dinner on Saturday, coffee and refreshments are included per paid participant. Make checks payable to : Conference on "Current Trends in Computational Chemistry" in accord with the fee structure listed below. Registration fee before September 30, 1996: $150.00 $_______ Registration fee thereafter $200.00 $_______ Registration fee at student discount $ 75.00 $_______ 5. HOUSING: The organizers will not make housing reservations. In order to reserve a room at a special conference rate of $50.00-$60.00 per room, call Holiday Inn of Vicksburg, 3330 Clay Street, Vicksburg, MS 39180. Phone:(601)636-4551, Fax:(601)636-4552. The reservation should be arranged with the Holiday Inn before October 15, 1996. I do___ do not___ plan to stay at the conference hotel. I do___ do not___ plan submit a paper to the special issue of THEOCHEM. _____________________ signature Please type all entries and return to Jerzy Leszczynski, Department of Chemistry, Jackson State University. P.O.Box 17910, Jackson, MS 39217. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Wed Oct 30 16:20:00 EST 1996 Date: Wed, 30 Oct 1996 15:07:14 -0500 From: "Weintraub, Herschel [PRI]" Subject: 96.11.04 Mid-Atlantic Pharmacology Meeting on MOLECULAR MODELING To: "'CCL'" FOR PHILADELPHIA AREA, NEW JERSEY, NYC, and DELAWARE Comp Chemists There will be a molecular modeling symposium on Monday, Nov 4, sponsored by the Mid-Atlantic Pharmacology Society (MAPS), and hosted by RW Johnson PRI in Raritan NJ. The meeting will be held in the RWJ-PRI auditorium; lunch is included. Speakers include David Nichols (Purdue), Garland Marshall, Alex Tropsha, Charles Brooks, and Gerry Maggiora (Upjohn). MAPS has sent out announcements in the region, but primarily to biologists and pharmacologists. Please e-mail your fax number, and I'll get a copy of the announcement out to you. The cost is $60 for non-MAPS members, cheaper for members and students. Lunch is included. Looking forward to seeing you and your colleagues. -Herschel Weintraub (908) 704-5835 (908) 725-4264 Fax weintraubh@prius.jnj.com Please respond no later than 9am Friday, so that we can get a correct lunch count. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From huang@mazda.wavefun.com Wed Apr 10 21:37:00 EDT 1996 From: "Wayne Huang" Message-Id: <9604101723.ZM8150@mazda.wavefun.com> Date: Wed, 10 Apr 1996 17:23:47 -0700 Reply-To: huang@wavefun.com To: CHEMISTRY@infomeister.osc.edu, sparlist@mazda.wavefun.com Subject: 96.11.06 Computational Chemistry Workshops Hello all, Workshop time again! We are continuing to offer three-day intensive Computational Chemistry Workshops to our chemistry community. Due to the popular demand on June workshop, I have scheduled a second workshop in June (June 26-28), in addition to the one in June 12-14. Drop me a line at workshop@wavefun.com for a complete brochure. Meanwhile, happy computing! --Wayne Attachment is the information on the workshop and course materials. The complete brochure can be sent via fax/mail upon request. ====================================================================== ------------------------------------ | COMPUTATIONAL CHEMISTRY WORKSHOP | ------------------------------------ Intensive 3-day workshops focus on application of modern electronic structure methods to chemistry. Lectures will describe underlying theory, assess performance of modern electronic structure methods, outline practical strategies for doing calculations, and illustrate results of applications to diverse chemical problems. Laboratories provide hands-on experience using a wide selection experiments, as well as ample time to explore your own chemistry. Visualization and animation will also be presented for both educational demonstration and research presentation. Here are the summary of workshop information: _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ _/ _/ _/ COMPUTATIONAL CHEMSITRY WORKSHOPS _/ _/ _/ _/ Format: 3-day intensive workshop on electronic structure _/ _/ methods and applications, and hands-on molecular _/ _/ modeling laboratory on individual workstations. _/ _/ It will provide: _/ _/ _/ _/ o Concise summary of modern electronic structure _/ _/ methods _/ _/ o Assessment of range and performance of their _/ _/ applications _/ _/ o Hands-on experience in molecular modeling _/ _/ o Graphical Analysis of results _/ _/ o Visualization and animation of structures and _/ _/ reactions _/ _/ _/ _/ Schedule: June Workshop (1): June 12-14, 1996 _/ _/ June Workshop (2): June 26-28, 1996 _/ _/ September Workshop: September 4-6, 1996 _/ _/ November Workshop: November 6-8, 1996 _/ _/ _/ _/ Instructors: Lecture Section - Dr. Warren Hehre _/ _/ Lab Section - Dr. Wayne Huang _/ _/ _/ _/ Location: Wavefunction, Inc. Irvine, California, USA _/ _/ _/ _/ Fee: $1000 (50% off for academics, $500), which _/ _/ includes course registration, five computational _/ _/ textbooks and one animated CD-ROM, all breakfasts _/ _/ and lunches. _/ _/ _/ _/ Textbooks: o "Chemistry with Computation", Warren Hehre & _/ _/ Wayne Huang, 1995. _/ _/ _/ _/ o "A Laboratory Book of Computational Organic _/ _/ Chemistry", Warren Hehere, Alan Shusterman & _/ _/ Wayne Huang, 1996. _/ _/ _/ _/ o "Experiments in Computational Organic Chemistry"_/ _/ Warren Hehre, Lonnie Burke, Alan Shusterman and _/ _/ William Pietro, 1993. _/ _/ _/ _/ o "A Short Course in Modern Electronic Structure _/ _/ Methods", Warren Hehre, 1995. _/ _/ _/ _/ o Educational CD-ROM "SpartanLive - Visualization _/ _/ of Chemical Structures and Reactions", Tom Hehre_/ _/ Lonnie Burke, Wayne Huang & Warren Hehre, 1995. _/ _/ _/ _/ o "Practical Strategies for Electronic Structure _/ _/ Calculations", Warren Hehre, 1995. _/ _/ _/ _/ Information: Workshop WWW: http://www.wavefun.com/workshop.html_/ _/ or contact Wayne Huang for further information _/ _/ including detailed brochure and course curriculum._/ _/ Tel: (714)955-2120 Fax: (714)955-2118 _/ _/ E-mail: workshop@wavefun.com _/ _/ _/ _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ccl@infomeister.osc.edu Wed Oct 23 16:31:39 1996 Message-ID: Date: Wed, 23 Oct 1996 16:19:11 -0400 (EDT) From: Marcela Madrid To: chemistry@osc.edu Subject: 96.11.11 Message Passing and Distributed Computing Workshop MESSAGE PASSING AND DISTRIBUTED COMPUTING WORKSHOP November 11-14, 1996 Pittsburgh Supercomputing Center 4400 Fifth Avenue Pittsburgh, PA 15213 ----------------------------------------------------------------------------- The Pittsburgh Supercomputing Center invites you to apply for our Message Passing and Distributed Computing Workshop to be held November 11-14, 1996. The purpose of this workshop is to familiarize researchers and programmers with the use of message passing to run parallel code on a cluster of homogeneous or heterogeneous machines. The goal is for a new user to successfully develop basic codes using message passing. There will be extensive talks and hands-on exercises on the Message Passing Interface (MPI). Participants must have prior experience with Fortran or C and with the UNIX operating system. Admission is free to the academic community. Interested corporate and government applicants should contact the PSC corporate liaison at (412) 268-4960 for information on attendance fees. Housing and travel are the responsibility of participants, but we will assist you in making reservations. Group rates on hotel accommodations are available on a first-come, first-served basis. To register, please complete and return the application form below by October 31, 1996 to: Workshop Application Committee ATTN: Dr. Marcela Madrid Pittsburgh Supercomputing Center 4400 Fifth Avenue Pittsburgh, PA 15213 You may also e-mail the form below to workshop@psc.edu or fax it to (412-268-5832). More information about PSC's educational and training efforts can be found at: http://www.psc.edu/general/education/education.html ***************************************************************************** MESSAGE PASSING AND DISTRIBUTED COMPUTING WORKSHOP Nov. 11-14, 1996 APPLICATION FORM Name:________________________________________________________________________ Department:__________________________________________________________________ Univ/Ind/Gov Affiliation:_______________________________________________________ Address:_____________________________________________________________________ _____________________________________________________________________________ Telephone:___________________________________________________________________ Electronic Mail Address:________________________________________________________ Social Security Number:__________________________ Citizenship:__________________ Are you a PSC User?____________________ If yes, username:_______________________ Academic Standing:_____________ F - Faculty UG - Undergraduate I - Industrial PD - Postdoctorate UR - University Research Staff GV - Government GS - Graduate Student UN - Univerisity Non-Research Staff O - Other: Would you like assistance with arranging hotel accommodations?__________________ Briefly describe your computing background (scalar, vector, parallel, platforms, languages) and research interests. _____________________________________________________________________________ [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From montero@coch01.chm.tu-dresden.de Thu Apr 6 12:37:09 1995 From: montero@coch01.chm.tu-dresden.de (Luis Montero) Message-Id: <9504061734.AA10974@coch01.chm.tu-dresden.de> Subject: 96.11.27 Conference on Chemistry (Santiago de Cuba) To: jkl@osc.edu Date: Thu, 6 Apr 1995 18:34:36 +0100 (NFT) Cc: montero@coch01.chm.tu-dresden.de (Luis Montero) The Cuban Chemical Society and the Universidad de Oriente, in Santiago de Cuba, invites to the 15th. CONFERENCE ON CHEMISTRY to be held in Santiago de Cuba, November 27 to 29, 1996. The languages of the meeting are Spanish and English. The goals are to expose and discuss scientific research results in the most general fields of Chemistry practiced in Cuba. This triennial Conference is considered as the national congress of Cuban chemists, usually having certain participation of guests from abroad. Some important personalities in the field of Computational an Theoretical Chemistry have stated their interest to attend the meeting and lecture there, as Russel Boyd and Roald Hoffmann, and some others are answering by the time. All those interested to receive more information can address their inquires to: Organizing Comitee 15th. Conference on Chemistry Universidad de Oriente Santiago de Cuba 90500, Cuba e-mail: xvconf@cnm.ispjam.cu fax: (53 226) 32 689 phone: (53 226) 32 263 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Wed Sep 18 19:14:00 EDT 1996 Message-Id: From: gaussian.com!moses@lorentzian.com (David Moses) Subject: 96.12.03 Gaussian Workshop (Belgium) To: CHEMISTRY@ccl.osc.edu Date: Wed, 18 Sep 1996 16:08:06 -0400 (EDT) ** Gaussian Workshop in Liege, Belgium, December 3-6 ** Gaussian, Inc. will be holding a workshop at Universite de Liege, Belgium December 3-6 of this year. This workshop will be cosponsored by Digital Equipment Corporation. The workshop "Introduction to Gaussian: Theory and Practice," will cover the full range of methods available in the Gaussian package with emphasis on new methods and features which make Gaussian applicable to an ever widening spectrum of research applications. Instructors for the workshop will include Dr. Mike Frisch and Dr. Doug Fox (Gaussian, Inc.), Dr. Mike Robb (King's College London), and Dr. George Petersson (Wesleyan University). The workshop is structured to provide an introduction to electronic structure theory as well as a hands-on review for researchers already active in the field. The workshop is open to researchers at all levels of academic, government and industrial research. The topics to be covered include the following: * Introduction to Electronic Structure Theory * Model Chemistries: A Framework for Understanding Electronic Structure Theory Results * Geometry Optimization Techniques * Electron Correlation Methods * Density Functional Theory Methods * Excited State via CI-Singles * Thermochemistry via Model Chemistries * Predicting Molecular Properties * Solvent Effects on Molecular Electronic Structure * Gaussian Utilities * Estimating Resource Requirements There will be hands-on sessions each day between the morning and afternoon lectures. Additional hands-on sessions may be available at other times. Workshop participants will be provided with access to a DEC workstation to complete exercises, experiment and/or conduct short research topics. Each workshop participant will also receive the course materials, the Gaussian 94 User's Reference and a copy of Exploring Chemistry with Electronic Structure Methods. The cost of the workshop is $250. For further details and application procedures, contact the workshop coordinator at Gaussian, Inc. at the phone, fax number or e-mail address given below. Best Regards, David *------------------------*------------------------*-----------------------* | David J. Moses, Ph.D. | Carnegie Office Park | info@gaussian.com | | Vice President, C.O.O. | Building Six | 412-279-6700 (Voice) | | Gaussian, Inc. | Pittsburgh, PA 15106 | 412-279-2118 (FAX) | *------------------------*------------------------*-----------------------* | Be sure to visit our Website at http://www.gaussian.com | *------------------------*------------------------*-----------------------* [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From mmh1203@ggr.co.uk Tue Nov 19 05:43:00 EST 1996 From: Dr M M Hann To: jkl@osc.edu Subject: 96.12.06 MolGraph & ModelSoc: Future Vision (London UK) Date: 19 Nov 96 11:28:00 BST I N T E R O F F I C E M E M O R A N D U M Created: Sent: From: Mike Hann HANN MM@A1@UKA Dept: Biomolecular Structure Tel No: 01438-763392 TO: Remote Addressee ( chemistry@ccl.osc.edu@relay ) Subject: Notice of meeting of interest to CCL subscribers The Molecular Graphics and Modelling Society Presents 'Future Visions' Date: 6th December 1996 Venue: Birkbeck College, London, UK Registration and costs: see end of document A one day conference featuring top computational chemistry hardware/software vendors, discussing their latest concepts and ideas for computer-aided drug design. Participating Companies: Chemical Design Molecular Design Molecular Simulations Oxford Molecular Schrodinger Silicon Graphics Sun Microsystems Tripos The meeting includes talks given by all the above vendors, a round table discussion where you can put your questions to the assembled experts, plus a chance to see demos of some of the latest hardware and software developments. Programme: 9:00-9:45 Registration and Coffee 9:45-10:15 Silicon Graphics 10:15-10:45 Sun MicroSystems 10:45-11:15 Chemical Deisgn 11:15-11:45 Coffee and Demos 11:45-12:15 Molecular Simulations 12:15-12:45 Tripos 12:45-1:15 Oxford Molecular 1:15:2:15 Lunch and Demos 2:15-2:45 Schrodinger 2:45:3:15 Molecular Design 3:15-4:15 Round Table Discussion 4:15 Close Price 20 pounds Members, L30 Non-members, L10 Students *************************************************************************** IF YOU INTEND TO ATTEND THIS MEETING PLEASE REGISTER IN ADVANCE BY MAILING MIKE HANN (mmh1203@ggr.co.uk). YOU WILL BE ABLE TO PAY AT THE MEETING BUT WE MUST HAVE PRIOR NOTICE OF REGISTRATION *************************************************************************** [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-chminf-l@IUBVM.UCS.INDIANA.EDU Fri Jun 28 02:54:00 EDT 1996 To: chemistry@OSC.EDU Subject: 96.12.06 Conference: medicinal chemistry/pharmacology, Dec 96, Melbourne From: "David A. Winkler" To: PEOPLE ROYAL AUSTRALIAN CHEMICAL INSTITUTE MEDICINAL & AGRICULTURAL DIVISION 13TH NATIONAL CONFERENCE "UP AND COMING RESEARCH IN AUSTRALIA" 8-11 DECEMBER, 1996, Monash University, Clayton 3168, Victoria, Australia The conference will cover all aspects of medicinal and agricultural chemistry with a focus on: o students and new researchers o emerging research areas in medicinal and agricultural chemistry o the interaction between medicinal chemists, pharmacologists and industry. Papers are invited for both lecture and poster sessions. The meeting will be held in conjunction with the ASCEPT and APPS pharmacology conferences and approximately 800 participants are anticipated. There will be a joint social mixer and workshop on the initiation of research/industry interactions on sunday evening. Monday morning will feature a joint session on mass screening and combinatorial chemistry, followed in the evening by a joint poster session and wine tasting. Invited Speakers Include: Preliminary Session Topics Include: o Dr George Fleet - glycochemistry, o agrochemistry herbicides,tuberculosis o glycobiology and glycochemistry (Oxford University, UK) o toxins o Dr David Manallack - metalloproteins, o anti-infectives neural networks (Chiroscience, UK) o enzyme inhibitors o Dr Lia Addadi - biomineralization o QSAR methods (Weizman Institute, Israel) o automated methods of o Dr Shiela Unkles - fungal enzymes synthesis and screening (Monash University, Aus) o DNA and drugs o Dr Ron Quinn - mass screening o medicinal chemistry teaching (Griffith University, Aus) o Dr John Bremner - medicinal chemistry teaching (Uni. of Wollongong, Aus) Social Events: o Dr Mohan Venkataraman - DNA drugs o mixer sunday evening (ISIS Pharmaceuticals, USA) o wine tasting and mixer after o Dr Paul Rowland - drug poster session monday evening development (Medeval Ltd., UK) o conference dinner at Kenloch o Dr Damon Ridley - chemical restaurant in the Dandenong Ranges databases (Uni. of Sydney, Aus) (dinner cost for accompanying person $60) o Prof Colin Masters - prions, Alzheimers disease (Uni.of Melbourne, Aus) o Dr Bill Denny - cancer research (Auckland University, NZ) Deadlines: Student Scholarships: o Abstract 30th Sept., 1996 10 scholarships of $250 will be o Registration 8th Nov., 1996 available to interstate students presenting either a talk or poster Registration Costs: On or before 8th Nov After 8th Nov RACI Member AU$300 $400 non-RACI Member $375 $475 Reciprocal Society Member $300 $400 RACI Student $100 $200 non-RACI Student $140 $240 NOTE: All social mixers,the conference dinner, workshop, morning & afternoon teas and boxed lunches are included in the registration cost To receive the conference circular and registration form contact: o the conference organiser Dr Mick Gould, Conference Associates Pty Ltd, 13 Jeffrey St, Mt Waverly, Victoria, Australia 3149 Ph: (03) 9887-8003 Fax: (03) 9887-8773 email: ca@ozemail.com.au o Dr. Margaret Wong, Department of Applied Chemistry,Swinburne University of Technology, Hawthorn,Victoria, Australia 3122 Ph: (03) 9214-8542 Fax: (03) 9819-0834 email: marg@chem1.chem.swin.edu.au o Web page http://www.chem.swin.edu.au/ma/mconf.html (registration forms will be available from the web site at a later date) Tracy Nero, PhD Clinical Pharmacology and Therapeutics Unit, Dept. of Medicine, The University of Melbourne, Austin Campus, Austin and Repatriation Medical Centre, Heidelberg, 3084, Victoria, Australia tracy@austin.unimelb.edu.au Ph. 61 3 94965052 Fax 61 3 94593510 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From raperez@valdivia.uca.uach.cl Tue Aug 27 08:20:14 1996 Date: Tue, 27 Aug 1996 08:06:38 -0400 (EDT) From: "Dr. Ramiro Arratia Perez" Subject: 96.12.09 II Workshop Computational Chemistry, CHILE To: chemistry@infomeister.osc.edu Dear Netters, The II Workshop on Computational Chemistry and Molecular Spectroscopy will be held in the city of Valdivia (800 km south santiago) on December 9-11, 1996. Valdivia is located in the Lakes Region of Chile (about 7 lakes) and it is surrounded by 4 rivers. The average temperature in december is about 21 C. There are very high and beautiful vulcanos (Villarrica and Osorno) nearby. The Workshop will be related to all aspects of computational chemistry and molecular spectroscopy with special attention to new methodologies applied to a variety of interesting fields. Costs: Faculties and Researches $ 70.000 (US$ 175) Students $ 30.000 (Us$ 75) Contributions (one standard page) should be received by October 30,1996 For more information (scientific and touristic) please contact: Ramiro Arratia Perez Instituto de Quimica Universidad Austral de Chile Valdivia Chile FAX (56)63-221599/221294 Phones: Off. (56)63-221902 e-mail: raperez@valdivia.uca.uach.cl Scientific Committee: - Ramiro Arratia-Perez (U. Austral, Organizer) - Renato Contreras Ramos (U. de Chile) - Patricio Fuentealba Rozas (U. de Chile) - Juan Sebastian Gomez-Jeria (U. de Chile) - Ricardo Letelier Dominguez (U. de Chile) - Alejandro Toro-Labbe (U. de Chile) - Boris Weiss-Lopez (U. de Chile) TOPICS - Non-relativistic Density Functional Theory (Atomic, molecular, solvent effects) - Relativistic Density Functional Theory (clusters and solid state) - Neural networks - Molecular Dynamics - NMR, ESR and IR-Raman spectroscopy (Theory and applications) - Molecular Pharmacology - Crystal and Ligand Field theory (Applications to roto-vibrational effects) - Non-relativistic ab initio and semiempirical calculations Languages: Spanish and English Showrooms: MERCK-Chile, Silicon Graphics-Chile, John Wiley & Sons Fees: US $ 175 (Academics) US $ 75 (Students) For more information, please contact: Ramiro Arratia-Perez raperez@valdivia.uca.uach.cl Ramiro Arratia-Perez, Ph.D. Instituto de Quimica Universidad Austral de Chile Casilla 567, Valdivia, CHILE Phone: (5663)-221902 Fax: (5663)-221294 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From KUS%SUEARN2.BITNET@mps.ohio-state.edu Sun Nov 10 14:52:00 EST 1996 From: Date: Sun, 10 Nov 1996 22:48 +0000 (MSK) Subject: 96.12.17 Int. Symp. CACR96 in Russia To: CHEMISTRY@CCL.OSC.EDU Message-id: <01IBONR371MQ8WYZAA@MPS.OHIO-STATE.EDU> First Announcement COMPUTER ASSISTANCE TO CHEMICAL RESEARCH International Symposium, organized by Computer Assistance to Chemical Research Center of Russian Academy of Sciences, Silicon Graphics,Inc. and Russian Foundation for Basic Research Moscow, Russia, December 17-18, 1996 The Organizing Committee is pleased to inform you that the symposium "Computer Assistance to Chemical Researches" will be held on December 17-18 in Moscow, Russia. The aim of the conference is to present a state- of-the-art description and critical examination of all aspect of the applications of computers in chemistry. You are cordially invited to participate in the Conference and submit papers. 1. PREFACE Molecular modeling and simulation techniques play an important role in development of affordable chemicals and materials with novel or enhanced performance characteristics by helping to provide a more focused, molecular-level understanding of chemical products and processes, which in turn can help to guide future experimental work. In correlation with the exponential growth of computer power availability, molecular modeling methods impose themselves nowadays as unique tools in all areas of chemical and physico-chemical research. These methods encompass computational quantum chemistry as well as force field-based molecular dynamics and Monte Carlo simulations of statistical ensembles. The purpose of the symposium is to gather academic scientists and representatives from industrial research and educational institutions, in order to review the state of the art in the computational methodologies in all aspects of chemistry and chemical engineering and to identify promising opportunities as well as present limitations. Emphasis will be made on the problems that arise when the studied systems are large or when chemically accurate calculations are desired, and when attempts are made to include in the calculations most of the effects (solvent, electric fields, etc.) that surround a molecule or system in a real situation, molecular visualization and interactions, database searching and management, and specialized applications. The presentations by experts from Silicon Graphics - the world leader in development scientific hardware and software for chemistry - which will be devoted to computational chemistry, bioinformatic, databases, molecular graphics, collaborative environments, etc., will stimulate understanding of current and future trends in methods and technologies in chemistry. We hope that this event will offer an opportunity for a critical review of the most recent advances in quantum chemistry and modeling methodologies as well as help to provide orientation in the search for guidelines and future trends in the field. 2. SCIENTIFIC PROGRAM The main topic of the conference are (1) Computer Aided Chemical Education (2) Information Resources for Chemists (3) Visualization of Chemical Information (4) Molecular Modeling (5) Semi-Empirical and ab initio Quantum Chemistry, Density Functional Methods. (6) New Algorithms and Techniques in Computational Chemistry Besides 10 plenary lectures of 40 minutes the scientific program will include two poster sessions. The plenary lectures will be delivered by leading Russian experts in different branches of computational chemistry and by specialists of scientific department of Silicon Graphics. The poster sessions will be emphasized to stimulate closest interest and active discussion. All the authors of poster presentations will have 3-5 minutes at their disposal for oral announcement of their contributions using transparencies. There will be also good opportunities for small group and one-to-one discussions. 3. CALL FOR PAPERS All authors are requested to submit a one-page abstract in camera ready form to Dr. Ivan N. Senchenya Zelinsky Institute of Organic Chemistry Russian Academy of Sciences Leninsky pr., 47 Moscow B-334, 117913 Russia e-mail: IS@IOC.AC.RU The abstracts should be on white A4 paper with free margin of 2.5 cm around. They should start with title (bold capitals, 14 points) followed by the name(s) of the author(s) and affiliation(s) (bold). The text should be typed 1.5 spaced with use of Times Roman, Helvetica or a similar type face of 12 point size. All abstracts submitted by November 25, 1996 and accepted for presentation will be included into booklet of Abstracts which will be distributed to the participants at the conference registration desk. We consider also the possibility to publish full text papers in leading scientific Russian journals. Additional information will be provided in the second announcement. Note: In addition to 3 hard copies please provide us also a file prepared as winword document on a floppy 3.5'' disk or send it via e-mail as an attached .doc file. It is also possible to upload a binary winword document via ftp. Additional information on the latter will be provided in the second announcement. 4. CONFERENCE FEE There will not bee any conference fee for this conference. 5. LOCATION The conference will take place in Moscow, at N.D.Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Leninsky prospect, 47. The conference venue can be reached easily by public transport: >From metro station "Leninsky prospect: 10 minutes by foot or take any kind of public transport (bus 111, tr. 4, 33, 62) till stop "VKP" (Institute is located on the opposite side of the street). 6. WEATHER The weather forecast will be send in a week prior the conference. 7. SPONSORS The Organizing Committee acknowledges financial support from: - Silicon Graphics, Inc. - Russian Foundation for Basic Research - N.D.Zelinsky Institute of Organic Chemistry - Russian Academy of Sciences 8. REGISTRATION Please fill the attached form in, and return it by E-mail. Please complete in BLOCK CAPITALS: ___________________________________________________________ Last Name: First Name: Position: Organization: Address: City and Postal Code: Country: Phone: Fax: e-mail: ___________________________________________________________ Deadline for registration is November 20, 1996. 9. HOUSING: The organizers will not make housing reservations. Information about the hotels located at a walking distance from the conference will be send to interested persons after request. 10. MAILING ADDRESS Dr. Ivan N. Senchenya Zelinsky Institute of Organic Chemistry Russian Academy of Sciences Leninsky pr., 47 Moscow B-334, 117913 Russia Abstracts are due by November 25. To help with our planning, however, we need to know by the middle of November if you are planning to submit an abstract. 11. LOCAL ORGANIZING COMMITTEE : Evgeny Agarkov agarkove@moscow.sgi.com Mikhail Kuzminsky kus@free.net Andrey Mendkovich asm@free.net Ivan Senchenya is@ioc.ac.ru 12. CONFERENCE PROGRAM The programme consists of four sessions of oral presentations. A detailed provisional programme will be send in two weeks prior the conference. On both days there will be a session of about three hours which will include poster session and a round table discussion all in the same location. 13. CONFERNCE WWW PAGE: http://www.ioc.ac.ru/Chemistry/Conf/Dec96/cacr96.en.html 14. FURTHER INFORMATION The second announcement will be send in the middle of November. Please forward this information to all interested persons. Thank you. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Wed Jun 26 08:13:00 EDT 1996 Date: Wed, 26 Jun 1996 11:59:11 +0100 (BST) From: Philip Mitchell To: chemistry@infomeister.osc.edu, chemistry@ccl.osc.edu, chemistry@osc.edu cc: "Dr Philip C.H. Mitchell" Subject: 96.12.18 Computer Modelling of Inorganic Chemicals: Dec 18 96 London Royal Society of Chemistry - Industrial Inorganic Chemicals Group ----------------------------------------------------------------- One-day London Meeting Computer Modelling Inorganic Chemicals Wednesday December 18 1996 Scientific Societies Lecture Theatre The meeting with invited speakers from academia and industry will focus on how computer modelling can contribute to the synthesis, characterisation and manufacture of key inorganic chemicals. Opportunity for submitted contributions. Proceedings will be published. A number of leading research workers in the area of computer modelling of inorganic materials have already accepted invitations to present papers. In addition I would welcome submitted papers on the application of computer modelling in these areas: catalysts for stereospecific synthesis, fast ion conductors, chemical vapour deposition, glasses and ceramics, photocatalysts, corrosion inhibitors. Here is the final programme and registration information. THE ROYAL SOCIETY OF CHEMISTRY INDUSTRIAL INORGANIC CHEMICALS GROUP A ONE DAY SYMPOSIUM ON COMPUTER MODELLING OF INORGANIC CHEMICALS The Scientific Societies Lecture Theatre, London Wednesday 18 December 1996 The meeting with invited speakers from academia and industry will focus o= n how computer modelling can contribute to the synthesis, characterisation and manufacture of key inorganic chemicals.=20 COMPUTER MODELLING OF INORGANIC CHEMICALS Wednesday 18 December 1996 The Scientific Societies Lecture Theatre New Burlington Place Off Regent Street London. W1X 1AB. SYMPOSIUM PROGRAMME 09.00 - 09.30 Registration and coffee 09.30 - 09.35 Welcome: Dr Philip Mitchell, University of Reading 09.35 - 10.30 Professor Richard Catlow, Royal Institution Modelling ceramics and ionic conductors 10.30 - 11.00 Dr Marina Taylor, University of Reading Modelling biominerals and bone formation 11.00 - 11.30 Dr Dewi Lewis, University of Cambridge Modelling the templated synthesis of microporous materials 11.30 - 12.00 Dr Mark Biggs, University of Surrey Molecular modelling of microporous carbons and =20 fluids within them 12.00 - 13.00 LUNCH 13.00 - 13.45 Dr Elizabeth Colbourn, Oxford Materials Ltd Modelling defects and reactions at inorganic surfaces 13.45 - 14.30 Dr Steve Parker, University of Bath Surface morphology and crystallisation 14:30 - 15:00 Mr. Phillip Sinclair, Royal Institution=20 Acid catalysed reactivity in zeolites 15.00 - 15.30 TEA 15.30 - 16.00 Dr Philip Mitchell, University of Reading Density functional theory calculations on catalysts 16.00 - 16.30 Dr Elaine Moore, Open University NMR of silanediols on surfaces 16.30 - 17.00 Dr. S. Ramdas, Imperial College Who wants molecular modelling of inorganic materials? and General Discussion REGISTRATION FORM COMPUTER MODELLING OF INORGANIC CHEMICALS Wednesday 18 December 1996 Scientific Societies Lecture Theatre New Burlington Place Off Regent Street London. W1X 1AB. Please complete in BLOCK CAPITALS and return with the FULL FEE to : Dr. Philip C.H. Mitchell, Department of Chemistry, University of Reading, Reading. RG6 6AD.=20 SURNAME..................................................................= ......INITIALS................................................. Dr/Mr/Ms/Miss/Mrs (please delete where applicable) FIRST NAME FOR LAPEL BADGE...............................................= .................................................. AFFILIATION/COMPANY......................................................= .......................................................... .........................................................................= .........................................................................= ............ .........................................................................= .........................................................................= ............ TEL NO...................................................................= ..........FAX........................................................... Please tick box and make cheque payable to "Modelling Conference". ( RSC Member =9C40.00 ( Non-Member =9C50.00 ( Students, retired and non-employed RSC Members =9C25.00 Deadline for receipt of applications is 15 November 1996 =09 =09 The registration fee covers attendance at the meeting and accompanying documentation, morning coffee, buffet lunch and afternoon tea. Tickets will not be issued but if a receipt is required please enclose a stamped addressed envelope. Please note that t he Group is not registered for value added tax and VAT invoices therefore cannot be issued.=20 Dr. Philip C.H. Mitchell Department of Chemistry, University of Reading, Tel : 44 (0) 118 931 6344 Whiteknights, Reading, Fax: 44 (0) 118 931 1610 RG6 6AD. UK Email: scsmitch@reading.ac.uk, or P.C.H. Mitchell@reading.ac.uk Dr Philip C.H. Mitchell Mail: Department of Chemistry, University of Reading,=20 Whiteknights, Reading RG6 6AD, UK Email(JANET): scsmitch@reading.ac.uk or: P.C.H.Mitchell@reading.ac.uk Voice: +44 (0) 118 931 6344 (direct line) [PLEASE NOTE NEW NUMBER!] Fax: +44 (0) 118 931 1610 The Scientific Societies Lecture Theatre New Burlington Place Off Regent Street London. W1X 1AB. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-chemistry@osc.edu Fri May 3 07:17:00 EDT 1996 From: uucp@gndu.ernet.in Date: Fri, 03 May 96 16:42:54 GMT+5 Subject: 97.01.05 IUPAC - Chemical and Biological Thermodynamics To: chemistry@osc.edu I U P A C INTERNATIONAL CONFERENCE on CHEMICAL and BIOLOGICAL THERMODYNAMICS JANUARY 5-8, 1997 Amritsar, India Topics : Recent Advances in basic and applied Thermodynamics in the following areas (1) Non-reactive systems (2) Critical fluids (3) Phase transitions (4) Adsorption processes (5) Interfacial phenomena (6) Ligand binding processes (7) Energetics of biological systems and (8) New Techniques International Organizing Committee : Barthel, J. (Germany) Jain, D.V.S. (India) Kimura, T. (Japan) Rouquerol, J. (France) Schwarz, F. (U.S.A.) Wadso, I. (Sweden) Chairman Place : Amritsar is a very popular for its GOLDEN TEMPLE and Jallian Walla Bagh. Himalayas are closeby. Guru Nanak Dev University is the host. Address for Correspondence and further information : Postal: Prof. Bhajan Singh Department of Chemistry Guru Nanak Dev University Amritsar - 143 005 India Phone : +91-183-258845 (work) +91-183-257011 (home) Fax : +91-183-258820 Email : bhajan@gndu.ernet.in Provisional Registration Form : Name : Institution : Postal address : E-mail address : Title of the paper : Last date for response : 1 June, 1996 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ccl@infomeister.osc.edu Wed Oct 30 13:17:38 1996 Date: Wed, 30 Oct 1996 19:29:19 +0200 (IST) From: "Oren M. Becker" To: chemistry@osc.edu, Subject: 97.02.02 Computation in Molecular Biology Workshop Jerusalem Message-Id: --------------------------------------------------------------------- UNESCO - Hebrew University of Jerusalem International School for Molecular Biology and Microbiology (ISMBM) --------------------------------------------------------------------- International Workshop on Computation in Molecular Biology 2-11 February, 1997 at The Silicon Graphics Laboratory The Hebrew University of Jerusalem Sponsored by UNESCO Paris and The Hebrew University of Jerusalem --------------------------------------------------------------------- Aims: Computation in Molecular Biology at the Silicon Graphics Lab. The course is designed for graduate students and researchers in molecular biology who are interested in studying and practicing computational methods. Number of Participants: 20 Scientific Program: Sequence analysis, modeling of biomolecules and molecular graphics, advanced topics in computational molecular biology. Teaching Staff: H. Margalit (HUJ, Jerusalem) O. M. Becker (Tel Aviv U) M. Berman (Silicon Graphics Biomedical, Ltd) C. Sander (EMBL, Heidelberg) R. Elber (HUJ, Jerusalem) A. Goldblum (HUJ, Jerusalem) Housing: All participants will be housed in a hotel (at a reduced rate) near the University Givat Ram Campus (walking distance), two participants per room. Single room should be requested. Fellowships: A limited number of fellowships to cover part of the expenses will be available. (Participants are advised to request travel fellowships from national or international scientific organizations). Registration: Please send your application by fax: name, address, fax number, telephone number, e-mail address, information on your research studies (PhD students should attach a letter of recommendation from instructor) to: FAX: 972-2-6784010 ("Computation in Molecular Biology") Registration deadline: 1 December, 1996 Acceptance letters by: 1 January, 1997 Prof. Yechiel Becker Director UNESCO-HUJ ISMBM e-mail: becker@md2.huji.ac.il --------------------------------------------------------------------- [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From koel@chem1.usc.edu Tue Oct 29 13:39:00 EST 1996 Message-Id: Date: Tue, 29 Oct 1996 10:35:23 -0800 To: jkl@osc.edu From: koel@chem1.usc.edu (bruce koel) Subject: 97.02.16 GRC Chemical Reactions at Surfaces I would like to invite you to attend and participate in an upcoming Gordon Research Conference in California in February 1997. Please mark your calender for this conference. This is also a call for poster presentations. This is the third meeting on this subject, and we maintain an emphasis on discussion with ample time following each talk and in the afternoons in the traditional Gordon Conference style. *Information: Complete and updated information is available at the following WWW URL: http://www-rcf.usc.edu/~koel/reactions.html *Inquiries: Send via e-mail to: koel@chem1.usc.edu *Applications: Send/request an e-mail application from the Gordon Research Conference office at: app@grcmail.grc.uri.edu *Poster presentations: Three poster sessions will be held at the meeting. Poster presentations dealing with all aspects of chemical reactions at surfaces, with a view toward a molecular level understanding, are solicited. By November 25, 1996, send B. E. Koel (email-OK) a title, complete author list, and abstract. Acceptance of a poster presentation is contingent on acceptance of attendance at the conference. In case of oversubscription, we will limit the number of posters accepted from any given research group. *********** FINAL PROGRAM *********** 1997 Gordon Research Conference on Chemical Reactions at Surfaces Feb. 16-21, Ventura, CA, USA B. E. Koel, Chair PROGRAM: Sunday ---Surface Chemistry-The State of the Art--- Discussion Leader -- Emily Carter *Bob Madix -- "Imaging Surface Reactions" *Matthias Scheffler -- "Advances in Theory (DFT) for Surface Reactions" Monday ---Structure, Bonding and Spectroscopy--- Discussion Leader -- Read McFeely *Neville Richardson -- "Influence of Orientation and Crystallinity on the Reaction of Multifunctional Molecules with Metal Single Crystal Surfaces" *Yugi Okawa -- "Atomic Scale Chemical Reactions on Metal Surfaces Studied by STM" *Pat Thiel -- "Surfaces of Quasicrystals: Structure and Oxidation Chemistry" *Tony Hess -- "Theoretical Studies of the Structure and Reactivty of Oxide Surfaces" *John Yates, Jr. "Reactive Etching of Si(100) with Chlorine" Tuesday ---Reaction Mechanisms, Thermodynamics and Kinetics--- Discussion Leader -- Francisco Zaera *David King -- "Adsorbate-Substrate Bond Energies and Adsorbate-Adsorbate Interaction Energies from Single Crystal Adsorption Calorimetry" *Kristen Fichthorn -- "Macro Scales with Atomic Details: Advances in Modelling Surface Dynamics" *Jingguang Chen -- "Unique Surface Reactivities of Transition Metal Carbides and Nitrides" *Wayne Goodman -- "Physical and Chemical Properties of Metals Supported on Oxides" *Andy Kummel -- "Chemical Selectivity in Interhalogen Chemisorption on Semiconductors" Wednesday ---Complex Surfaces and Environments--- Discussion Leader -- Janice Hicks *Mike Weaver -- "Linking and Comparing Surface Science Phenomena in Vacuum and Electrochemical Environments" *Peter Stair -- "Ultraviolet Raman Spectroscopy of Zeolite Catalysts Under Reaction Conditions: Surface Science on Crystalline Internal Surfaces" *Andrew Gewirth -- "Inorganic Self-Assembled Monolayers" Thursday ---Opportunities and New Approaches--- Discussion Leader -- John Gland *Peter Norton -- "Atomically Resolved Studies of CVD of Metals on Silicon: Evidence for Magic Number Metal Cluster Behavior" *Bill Rogers -- "Molecular Engineering of Thin Films: The Surface Chemistry of Aluminum Nitride Atomic Layer Growth" *James Gimzewski -- "Deformation, Conformation, Controlled Supramolecular Assembly and Rupture of Individual Molecules in STM" *Mike Knotek -- "Interfacial Chemistry, Physics and Biology Challenges in the National Environmental Agenda" *Gabor Somorjai -- "Molecular Surface Chemistry at High Pressures. STM and SFG Studies" **************** Sincerely yours, Bruce Koel ___________________________________________________________________ Bruce E. Koel Professor of Chemistry and Materials Science Department of Chemistry, SSC 606 e-mail: koel@chem1.usc.edu University of Southern California telephone: +1-213-740-4126 Los Angeles, CA 90089-0482 fax: +1-213-740-3972 USA web: http://www-rcf.usc.edu/~koel/ [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Wed Mar 20 14:56:00 EST 1996 From: Date: Wed, 20 Mar 1996 10:27:16 -0800 (PST) To: announce@santafe.edu, chemistry@infomeister.osc.edu Subject: 97.01.06 Modern Concepts in Macromolecular Modeling Hello All (fellow biocomputing educators) - The paper deadline is long past and the hotel reservation assurance is now on a space available basis but PSB still wants your participation: Pacific Symposium on Biocomputing Monday, January 6 through Thursday, January 9, 1997 Ritz Carlton Kapalua, Maui, Hawaii PSB '97 is an international, multidisciplinary conference for the presentation and discussion of current research in the theory and application of computational methods in problems of biological significance. Poster Abstracts will be accepted until November 1, 1996. However, authors of abstracts must be registered and paid by the same day in order to be included in the abstract booklet. Submit abstracts directly to Russ Altman (altman@camis.stanford.edu). Please consult the PSB web site for further information: http://www.cgl.ucsf.edu/psb Our special discussion section on BIOCOMPUTING EDUCATION is still soliciting participation as well. Send me a copy of your abstract as well as Dr. Altman, if it's in the area of education, and you still have time to get an abstract in. Otherwise, if you just want to help out in the discussion, please contact me for more details and a plan of attack. Big thank you's are noted to those individuals that have already submitted abstracts to and volunteered to assist in our Education section: Bruno Gaeta, Tim Littlejohn and colleagues at The Australian National Genomic Information Service: "Teaching practical biocomputing to biologists in Australia" "Web based bioinformatics services in Australia - WebANGIS" Christopher Dubay and William Hersh at Oregon Health Sciences University: "Implementing a curriculum for a Masters of Science program in Medical Informatics that develops biomedical computing skills" and my Co-Director for the PSB '97 Education Section, Susan J. Johns of the VADMS Center at Washington State University: "Biocomputing instruction on a shoe string" We are still hoping to arrange for Dr. Mitchell Sogin of the Woods Hole Marine Biological Laboratory to give our section's introductory talk on how he has developed, organized, and implemented his (along with Dr. Dan Davison of the Univerity of Houston) highly successful and long-running "Workshop on Molecular Evolution" although the certainty of this is contigent on funding availability. Regardless of whether Dr. Sogin can participate or not, we are confident that the PSB 1997 Education section will again be a success and are looking forward to working with you all in Hawaii this January. - Steve Steven M. Thompson Consultant in Molecular Genetics and Sequence Analysis Center for Visualization, Analysis & Design in the Molecular Sciences (VADMS) Washington State University, Pullman, WA 99164-4660, USA AT&Tnet: (509) 335-3179 FAX: (509) 335-9688 INTERnet: thompson@ribozyme.vadms.wsu.edu Call for Papers Modern Concepts in Macromolecular Modeling Pacific Symposium on Biocomputing (http://cgl.ucsf.edu/psb) Ritz-Carlton Kapalua, Maui, Hawaii January 6-9, 1997 Co-chairs Chairs: Jurgen Bajorath, Bristol-Myers Squibb Research Institute Teri E. Klein, University of California, San Francisco The Pacific Symposium on Biocomputing (PSB-97) is an international, multidisciplinary conference for the presentation and discussion of current research in the theory and application of computational methods in problems of biological significance. We are currently soliciting manuscripts for a highly interactive workshop-like session "Modern Concepts in Macromolecular Modeling" and/or abstracts for an accompanying poster session. The session will assess state-of-the-art approaches in the area of macromolecular modeling, in particular protein modeling, to highlight their opportunities, caveats, and limitations. Contributions which introduce or illustrate novel computational methods and which present contemporary applications are equally encouraged. Scientific focal points include: * the development and application of various energy functions for - analysis of the energetics and dynamics of macromolecular structures and their interactions - protein fold recognition - ab initio folding of proteins on the computer - evaluation and assessment of molecular models * techniques to construct protein models in the presence of "twilight zone" sequence similarities such as - analysis of multiple sequences and/or structures - generation of sequence-structure alignments - interactive or automated computer modeling programs Scientific context: While the use of predictive methods to generate and analyze three-dimensional models is increasing, the objectives of such modeling and the problems involved are changing. Classical homology modeling on the basis of significant sequence similarity has more or less introduced macromolecular modeling at times when only a rather limited number of experimentally determined protein structures were available. The scenario has changed dramatically. Many more structures have been determined, and it is a significant task in itself to compare, analyze, and classify these structures. It has become possible to study many intra- and intermolecular interactions in detail, and much effort is currently being spent to understand such interactions in more quantitative energetic terms; be it on the basis of various (free) energy calculations or automated docking procedures. Implications of these studies for drug or protein design are evident. Sequence databases grow at even much faster pace than structural databases, and this is considered a major reason for the increasing interest in modeling. However, popular targets of protein modeling attempts often display, if at all, low or barely detectable sequence similarities to known structures. In these cases, it is difficult to establish structural relationships, even if they exist, and to identify structural templates for modeling. The advent of inverse folding and fold recognition methods has changed the approach to some of these problems. Nevertheless, to apply the results of a fold recognition study, to generate a precise and global sequence-structure alignment, and to actually build a model remains difficult and still requires many subjective decisions. In parallel to novel structure-based or comparative approaches, computational ab initio folding of (small) proteins is, for the first time, successfully performed, albeit at still limited resolution. INSTRUCTIONS FOR AUTHORS PSB '97 will publish peer-reviewed full papers in an archival proceedings. Each accepted paper will be allocated 12 pages in the proceedings volume. Manuscripts adhering to the guidelines set forth on the the PSB web pages will be accepted. Full papers must not have been previously presented or published, nor currently submitted for journal publication. Once accepted to the conference, a paper may be submitted for journal publication. Each manuscript will be refereed by at least four reviewers. Due dates -------------- May 15, 1996 300 word abstract to bajorath@protos.bms.com June 15, 1996 Five copies of the manuscript August 15, 1996 Notification of accepted papers September 15, 1996 Accepted camera ready manuscripts Five copies of all full papers must be submitted to: PSB-97 c/o Section on Medical Informatics Stanford University Medical School, MSOB X215 Stanford, CA 94305-5479 USA Authors who do not wish to submit a full paper are welcome to submit 1-2 page abstract adhering to the guidelines set forth on the PSB web pages, which will be distributed at the meeting separately from the archival proceedings. Due dates -------------- May 15, 1996 300 word abstract to bajorath@protos.bms.com August 15, 1996 Notification of accepted abstract/poster September 15, 1996 Accepted camera ready abstract Please send abstracts and questions regarding this session to: Jurgen Bajorath Bristol-Myers Squibb Res. Inst. 3005 First Avenue Seattle, WA 98121 bajorath@protos.bms.com klein@cgl.ucsf.edu Tel (206) 727-3612 Fax (206) 727-3602 For more information on the Pacific Symposium on Biocomputing, please see our web site at http://cgl.ucsf.edu/psb or contact: Ms. Sharon Surles PSB Coordinator Interactive Simulations, Inc. 5330 Carroll Canyon Road, Suite 203 San Diego, CA 92121 psb@intsim.com Phone: +1 (619) 658-9782 FAX: +1 (619) 658-9463 --------------------------------------------------------- Molecular Docking: Lead Discovery and Optimization Pacific Symposium on Biocomputing (http://cgl.ucsf.edu/psb) Ritz-Carlton Kapalua, Maui, Hawaii January 6-9, 1997 CoChairs: Dr. Ajay N. Jain and Dr. Will Welch Arris Pharmaceutical Corporation The Pacific Symposium on Biocomputing (PSB-97) is an international, multidisciplinary conference for the presentation and discussion of current research in the theory and application of computational methods in problems of biological significance. We are currently soliciting abstracts for a poster session that will focus on computational techniques for molecular docking applied toward lead discovery and optimization. The rapidly increasing availability of structural information for biologically relevant enzymes and receptors has put molecular docking techniques on the critical path for modern drug discovery. The session is intended to cover both algorithmic aspects of docking and application of docking techniques to drug targets. Particular emphasis in the algorithmic area will be on methods for flexible docking, novel scoring functions, and on methods for protein analysis and characterization. Emphasis in the application areas will be on real-world use of docking techniques and assessment of their value as lead discovery and optimization tools. Contributions which introduce or illustrate novel computational methods and which present contemporary applications are equally encouraged. INSTRUCTIONS FOR SUBMISSIONS The Molecular Docking session will be a poster session with an opportunity for semi-structured discussion. We request submission of abstracts of up to two pages adhering to the guidelines set forth on the PSB web pages, which will be distributed at the meeting separately from the archival proceedings. Important dates ------------------------------------------------------------------------ August 15, 1996 1-2 page abstract due August 31, 1996 Notification of accepted abstracts Submissions to this session or questions may be sent either electronically (preferred) or by standard mail to: Dr. Ajay N. Jain OR Dr. Will Welch Arris Pharmaceutical Corporation 385 Oyster Point Blvd., Suite 3 South San Francisco, CA 94080 jain@arris.com, welch@arris.com Tel (415) 829-1016 (Jain), x1014 (Welch) Fax (415) 829-1001 For more information on the Pacific Symposium on Biocomputing, please see our web site at http://cgl.ucsf.edu/psb or contact: Ms. Sharon Surles PSB Coordinator Interactive Simulations, Inc. 5330 Carroll Canyon Road, Suite 203 San Diego, CA 92121 psb@intsim.com Phone: +1 (619) 658-9782 FAX: +1 (619) 658-9463 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] Conference Announcement And Call for Papers BIOPOLYMER STRUCTURES: WHERE DO THEY COME FROM? WHERE ARE THEY GOING? EVOLUTIONARY PERSPECTIVES ON BIOPOLYMER STRUCTURE AND FUNCTION A Seminar Track in the Second Pacific Symposium on Biocomputing January 6-9, 1997 Ritz-Carlton Kapalua, Maui, Hawaii info at: http://www.dkfz-heidelberg.de/tbi/people/bornberg/psb2/eop.html Biological macromolecules are the result of eons of evolution. In order to understand these macromolecules, it is necessary to understand the evolutionary pressures that determined their current form. Conversely, the properties of these macromolecules encode this heritage, and can provide insight into the process of evolution. The effort to understand, reconstruct and simulate the evolution of biopolymers, including their structure and function, has become a key task involving such diverse fields as evolutionary biology, molecular biology, structural biology, biophysical chemistry, and bio-informatics. This track, part of the Second Pacific Symposium on Biocomputing, invites scientists from related disciplines to present original papers that discuss new techniques, theories, insights and approaches for understanding the evolution of biopolymers. We welcome papers describing results from a wide range of possible methodologies, including analyses of the databases of biomolecular sequences and structures, simple conceptual and computational evolutionary models, and computational perspectives on experimental results. DEADLINES Submission of Full Papers: July 1 Notification of Acceptances: August 22 Camera ready copy due: September 15 Conference: January 6-9, 1997 Further Information concerning possible topics, literature and organisation of the conference can be obtained from the web: http://www.dkfz-heidelberg.de/tbi/people/bornberg/psb2/eop.html For questions about the symposium track and about possible manuscript submissions, please contact the track organizers: Erich Bornberg-Bauer, German Cancer Research Center Tel.: (+49 - 62 21) 42 - 27 25 Fax.: (+49 - 62 21) 42 - 28 49 email: bornberg@dkfz-heidelberg.de , erich@santafe.edu Richard A. Goldstein, University of Michigan tel: (+1 - 313) 763 - 80 13 fax: (+1 - 313) 747 - 48 65 email: richardg@chem.lsa.umich.edu For general questions about the conference, contact the conference coordinator: Sharon Surles, IS, Inc., phone: +1 (619) 658-9782 fax: +1 (619) 658-9463 email: psb@intsim.com url: http://cgl.ucsf.edu/psb/psb.html [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From mailh@comp.bioz.unibas.ch Thu Mar 14 18:55:00 EST 1996 Date: Thu, 14 Mar 1996 09:58:38 -0800 (PST) From: "Steven M. Thompson" To: manypeople Subject: 97.01.06 Pacific Symp on Biocomputing Education Session CFP Dear Colleague, Please find enclosed a "Call for Participation" for the upcoming educational issues session to be held as part of the 1997 Pacific Symposium on Biocomputing (PSB '97). We are very excited about this meeting and about our session. We hosted a similar session at PSB '96 that was favorably received and generated a considerable amount of interest. To the best of our knowledge no other meetings on computational approaches to molecular biology provide a forum on educational issues, yet this is and will remain an extremely important and relevant topic in this field. Please take a few minutes to fill out and return the enclosed questionnaire if you didn't do it for us last year. We would especially like your comments regarding what you think are the most important issues in biocomputing education. Plan to submit a paper or poster if you can, but at least mark the meeting on your calendar and consider joining us in Hawaii next year. Regards, Susan J. Johns and Steven M. Thompson +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++= +++++ A Call For Participation: BIOCOMPUTING EDUCATION II: FURTHER CHALLENGES AND OPPORTUNITIES "The Workshop Setting" Pacific Symposium on Biocomputing Hawaii - January 6-9, 1997 Ritz Carlton Kapalua on Maui Session Chairs: Susan J. Johns and Steven M. Thompson Center for Visualization, Analysis and Design in the Molecular Sciences (VADMS) Washington State University Pullman, WA 99164-1224 phone: (509) 335-0424 & 335-0533 FAX: (509) 335-9688 & 335-0540 e-mail: prcadams@ribozyme.vadms.wsu.edu thompson@ribozyme.vadms.wsu.edu We invite participation in the 1997 Pacific Symposium in Biocomputing (PSB '97) Educational Issues Session. The PSB '97 Biocomputing Education Session will focus on "the workshop format: How to fund, organize, and implement for success." We particularly want to encourage the submission of manuscripts and poster abstracts covering various aspects of delivering workshops within any subspecialty of biocomputing; however, we do not wish to discourage the submission of general works in all manners of biocomputing education as well. Please refer to our World Wide Web pages on this field for an overview of some of the many resources available (http://ribozyme.vadms.wsu.edu/~vadms/teach.html). At present there is little defined curricula for computational molecular biology. Although specific individuals have developed courses or workshops, educational materials such as textbooks or laboratory exercises are not widely available. In addition to the absence of formal materials, there is also a lack of communication among those of us who are now teaching courses in this domain. Correcting the deficiencies regarding the lack of educational materials and the lack of communication on educational issues represents both a challenge and an opportunity for the community of scientists who are currently doing research in biocomputing. Recognizing this need for an educational forum, the Pacific Symposium on Biocomputing has once again included our session on biocomputing education as part of its overall program. Our hope is that this session will further serve as an important node with regard to the dissemination of educational materials, information, and approaches in this field. Our session will be structured to encourage the open exchange of information regarding teaching philosophies, teaching materials, and teaching experiences --- "how" to teach biocomputing --- especially using the workshop format, between all participants. It will consist of a poster session plus an hour long discussion forum with a panel consisting of individuals who have presented successful biocomputing workshops. We will also nominate the best paper submitted to our session for possible oral presentation during a general session. The PSB conference co-chairs will select a manuscript from the nominated papers submitted by each session for these oral presentations. We further hope to organize informal discussion groups to be held periodically throughout the conference. We feel that this is particularly important in order to help overcome many participants' inertia regarding intragroup conversation. Submissions: We encourage you to submit full technical papers on biocomputing education, particularly using the workshop format, to be included in a standard refereeing process. Submitted papers will be peer reviewed by at least three independent referees. Those papers that are accepted will be published in an archival proceedings. The papers are restricted to 12 pages; PSB format templates will be provided. We envision that such papers could range from philosophical discussions on biocomputing education to the nuts-and-bolts of particular workshops that are enjoying significant success. As mentioned above, we will select one manuscript from the accepted papers for possible oral presentation. Authors who do not wish to submit a peer-reviewed paper are encouraged to submit a poster abstract. These abstracts will not be published in the proceedings. However, they will be distributed to all attendees as a separate volume. Furthermore, all abstract authors will have the opportunity to display their posters and/or deliver live computer demonstrations. We also envision that many of the discussion forum panelists will be from this group as well as from those whom have submitted papers. If you have been involved in presenting biocomputing technigues within a workshop format, please indicate in your submission whether you would be interested in serving on this panel. Even if you do not want to submit anything officially to the session, we hope that you will be able to attend and participate in the conference. Bring your outlines, syllabi, laboratory exercises, videotapes, or any other instructional means, as well as your ideas to share among the participants. We want your involvement. General Conference Description: PSB '97 will be held January 6-9, 1997, and will be the 4th consecutive annual meeting (inclusive of HICCS 94-95 biocomputing subsection) devoted to the broad domain of computational biology, with an emphasis in the data-rich area of molecular biology. PSB '96 attracted 145 participants from throughout the world. PSB is one of the oldest, continously held meetings devoted to the biology/computer science interface and is distinguished from other conferences in this domain by its emphasis on tool development. Please refer to the PSB World Wide Web pages (http://cgl.ucsf.edu/psb/) for an announcement of the upcoming meeting, and the last meeting's announcement, attendee listing, and delivered papers (many available in PostScript format for downloading). Important specific features of this conference are: 1. organization of the meeting is by the participants themselves, who submit proposals for sessions that are then selected by the organizing committee; 2. the chosen session chairs issue calls for papers for their respective sessions and then oversee the review of the submitted papers; 3. invitations to give oral presentations in the various sessions are predicated upon the acceptance of peer-reviewed manuscripts; 4. the accepted papers are published as a hardbound conference proceedings (PSB'96, ISBN 981-02-2578-4); 5. an electronic version of the conference proceedings is also available; 6. live software demonstrations across a broad domain of biology are featured; and 7. an educational issues forum is included within this research meeting. The teaching of computational biology and molecular biology are in their formative stages; this educational forum can play a pivotal role in the development of this field. About 20 proposals for sessions were submitted to the organizing committee for PSB '97; these were pared down to include at least the following six topical areas: 1) intelligent databases for molecular biology; 2) recent developments in visualization; 3) molecular evolution; 4) analysis and prediction of protein structure; 5) new directions in molecular dynamics, including quantum mechanical/molecular mechanical hybrid systems; 6) educational issues, particularly using the workshop format. Key dates: Immediate -- Return of questionnaire July 1 -- Manuscripts and poster abstracts due (extensions allowed by arrangement) August 15 -- Review process must be finished September 15 -- Final, camera ready copy, due +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++= +++++ Pacific Symposium on Biocomputing --- Educational Issues Questionnaire (We sent out a similar questionnaire last year; if you filled it out then, there is no need to repeat the work, unless you want to update some sections --- we have your data on file. Thanks.) Please provide us with the following information: Name: E-Mail: Address: Telephone: FAX: General comments on Biocomputing Education: Courses or workshops you are teaching in the broadly defined field of "Biocomputing" and the year such courses or workshops began: A brief statement of your willingness to participate in the 1997 meeting as one: o Who would submit a paper or poster abstract by July 1 describing course, workshop, or curriculum issues, and who would subsequently attend the meeting to present the poster or paper (oral paper presentation - if nominated by us and chosen for delivery by PSB organizing committee); (yes or no): if yes, tentative title, and whether you wish to submit in paper or poster format: o Who would plan to attend the meeting, participate in the panel discussion, the software demonstrations, and the poster session on educational issues, but who would not submit a paper or poster; (yes or no): o Who might or might not attend the meeting, but who would be willing to review papers. (yes or no): Names and addresses of others who might be interested in participating in the educational session, especially the names and addresses of possible referees: Finally, as there might be some limited funds available to support participants, please indicate whether you would require financial support to attend the meeting. Funds would be absolutely required, yes or no: Please e-mail the filled-out questionnaire to: thompson@ribozyme.vadms.wsu.edu or FAX to: (509) 335-9688 or snail-mail to: Steve Thompson Washington State University VADMS Center Pullman WA 99164-1224 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Thu Jun 27 10:28:00 EDT 1996 Message-ID: <31D28EF2.7D35@physnet.phys.wits.ac.za> Date: Thu, 27 Jun 1996 15:38:58 +0200 From: Daniel Joubert Organization: University of the Witwatersrand To: chemistry@ccl.osc.edu Subject: 97.01.20 Summer School, Density Functionals: Theory and Applications The Tenth Chris Engelbrecht Summer School in Theoretical Physics will be held from 20 to 29 January 1997 near Cape Town in South Africa. The theme is 'Density Functionals: Theory and Applicitons'. For more information send an email message to with subject 'information' to: dftsa@physnet.phys.wits.ac.za or point your browser to: http://sunsite.wits.ac.za/wits/fac/science/physics/dftsa.html Daniel Joubert joubert@physnet.phys.wits.ac.za [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From scistra@frodo.cs.sandia.gov Sat Apr 13 18:33:00 EDT 1996 Date: Sat, 13 Apr 96 16:32:42 MDT From: scistra@cs.sandia.gov (Sorin C. Istrail) Message-Id: <9604132232.AA05598@frodo.cs.sandia.gov.noname> To: chemistry-request@infomeister.osc.edu Subject: 97.01.20 1st Ann. Inter. Conf. Comp. Molec. Biol. **** New Submission Deadline: August 10, 1996 **** CALL FOR PAPERS FIRST ANNUAL INTERNATIONAL CONFERENCE ON COMPUTATIONAL MOLECULAR BIOLOGY (RECOMB 97) January 20-22, 1997 Eldorado Hotel Santa Fe, New Mexico Sponsored by Association for Computing Machinery with support from SLOAN Foundation US Department of Energy http://www.cs.sandia.gov/recomb97 > From scistra@frodo2.cs.sandia.gov Thu Nov 7 20:42 EST 1996 Please call the ElDorado hotel and make your reservation AS SOON AS POSSIBLE. This is a four-star and four-diamond hotel and we have a limited number of rooms avaiblable. ElDorado will direct the overflow to another hotel. ELDORADO HOTEL RESERVATIONS INFORMATION **** A four-star, four diamond-hotel **** Phones: 1-800 955-4455 505-988-4455 Fax: 505-995-4544 (reservations only) Webpage: http://www.eldoradohotel.com Email: rez@eldoradohotel.com Room Rates: Single/double $85 Sunday(1/19), Monday(1/20), Tuesday(1/21), Wednesday(1/22), Thursday(1/23), Friday(1/24) Saturday (1/25) Single/Double $135 Saturday(1/18) (For comparison, if reservations are not made at the RECOMB97 group rate, the average single/double rate would be $144 for these types of rooms.) RECOMB97 REGISTRATION INFORMATION A registration form can be obtained from the conference web page http://www.cs.sandia.gov/recomb97 Advanced Registration ACM Member Non-ACM Member $285 $360 Late/On-site Registration (After December 12) ACM Member Non-ACM Member $360 $435 Full time student Advanced Registration $160 Late/On-site Registration (After Decemebr 12) $210 Registration fee includes: one copy of the proceedings, four lunches, eight coffee breaks, and a banquet ticket. Student registration fee includes all of the above except the banquet ticket. For more information check out the conference web page http://www.cs.sandia.gov/recomb97 or contact Sorin Istrail RECOMB97 Conference Chair Sandia National Laboratories Massively Parallel Computing Research Laboratory MS 1110 Albuquerque, NM 87185-1110 Phone: (505) 845-7612 Fax : (505) 845-7442 Secretary: (505) 845-7432 Email: scistra@cs.sandia.gov www : http://www.cs.sandia.gov/~scistra The First Annual Conference on Research in Computational Molecular Biology (RECOMB 97), co-sponsored by the SLOAN Foundation, the Association for Computing Machinery (ACM) and US Department of Energy will be held in Santa Fe, New Mexico, January 20--22, 1997. Papers reporting on original research (both theoretical and experimental) in all areas of computational molecular biology are sought, including surveys of important recent results/directions. Typical but not exclusive topics of interest include: - Genomics - Molecular sequence analysis - Recognition of genes and regulatory elements - Molecular evolution - Protein structure - Combinatorial libraries and drug design - DNA computing ABSTRACT SUBMISSION: Authors are requested to send 10 copies (preferably two sided copies) of a detailed extended abstract (5-10 pages) to: Professor Michael Waterman RECOMB 97 Program Chair University of Southern California Department of Mathematics, DRB 155 Los Angeles, CA 90089-1113 An abstract must be received by August 10, 1996. This is a firm deadline. Simultaneous submission to another conference or journal is allowed. CONFERENCE PROCEEDINGS: The extended abstracts for the Conference will be published by ACM Press and will be available at the Conference. A selection of the accepted extended abstracts in their final journal versions will be invited to appear in a special issue of the Journal of Computational Biology devoted to RECOMB 97. NOTIFICATION: The conference submissions will be refereed by the program committee. Authors will be notified of acceptance or rejection by a letter mailed on or before October 10, 1996. A final copy of each accepted paper is required by November 10, 1996. An author of each accepted paper is expected to attend the Symposium and present the paper; otherwise alternative arrangements should be made to have the paper presented. Limited financial support for the authors of the accepted papers will be available. ABSTRACT PREPARATION: An abstract should start with a succinct statement of the problem, the results achieved, their significance and a comparison with previous work. This material should be understandable to nonspecialists. A technical exposition directed to the specialist should follow. The length, excluding cover page and bibliography, should not exceed 10 pages. The manuscript should be easy to read, preferably using 11 point font size on U.S. standard 8 1/2 by 11 inch paper. If authors believe that more details are necessary to substantiate the claims of the paper, they may include a clearly marked appendix. An E-mail address for the contact author should be included. Conference Events THE STANISLAW ULAM MEMORIAL COMPUTATIONAL BIOLOGY ADDRESS. The Banquet of the Conference will host the Stanislaw Ulam Memorial Lecture awarded by RECOMB to a scientist who has made major contributions in the computational aspects of the field. Dr. Eric Lander (MIT) will be delivering the first Stanislaw Ulam Address. THE DISTINGUISHED CONFERENCE LECTURE. The conference will start with the Distinguished Conference Lecture awarded by RECOMB to a scientist who has made major contributions in the biological aspects of the field. Dr. Rich Roberts (New England Biolabs), the 1994 Nobel Laureate will be delivering the Distinguished Conference Lecture. THE DISTINGUISHED NEW TECHNOLOGIES LECTURE. A lecture describing emerging, new technologies will be delivered by Dr. Robert Lipshutz (Affymetrix). BEST PAPER BY A YOUNG SCIENTIST AWARD. This award will be given to the best paper written solely by one or more recent graduates or students. An abstract is eligible if all authors are recent graduates (within 2 years from Ph.D.) or full-time students at the time of submission. This should be indicated in the submission letter. The program committee may decline to make the award or may split it among several papers. STEERING COMMITTEE: Sorin Istrail (Sandia National Laboratories) Richard Karp (University of Washington) Thomas Lengauer (GMD-SCAI, Germany) Pavel Pevzner, RECOMB General Chair (University of Southern California) Ron Shamir (Tel-Aviv University, Israel) Michael Waterman, RECOMB General Chair (University of Southern California) PROGRAM COMMITTEE MEMBERS: Steven Altschul (National Center for Biotechnology Information) Bonnie Berger, Publication Chair (MIT) Ken Dill (University of California San Francisco) Martin Farach (Rutgers University) Phil Green (University of Washington) Sorin Istrail, Conference Chair (Sandia National Laboratories) Richard Karp (University of Washington) Martin Karplus (Harvard University) Thomas Lengauer (GMD-SCAI, Germany) Webb Miller (Pennsylvania State University) Gene Myers (University of Arizona) Maynard Olson (University of Washington) Pavel Pevzner, (University of Southern California) Rich Roberts (New England Biolabs) David Sankoff (University of Montreal) Ron Shamir (Tel-Aviv University, Israel) Temple Smith (Boston University) Terry Speed (University of California Berkeley) Gary Stormo (University of Colorado) Martin Vingron (German Cancer Center) Tandy Warnow (University of Pennsylvania) Michael Waterman, Chair of the Program Committee (University of Southern California) Bruce Weir (North Carolina State University) The PMMB Meeting exploring the applications of statistics in molecular biology will be held in Santa Fe on January 14-19, 1997, just preceding RECOMB 97. Contact Sylvia Spengler sylviaj@violet.berkeley.edu (510)643-7799 for further information. LOCAL ARRANGEMENTS COMMITTEE: William Hart (Sandia National Laboratories), Chris Fields (National Center for Genome Resources), Sylvia Spengler (Coordinator with the PMMB Conference). Information about local arrangements can be obtained by consulting the conference web page http://www.cs.sandia.gov/recomb97 or from the Conference Chair: Sorin Istrail Sandia National Labs Department 9423, MS 1110 Albuquerque, NM 87185-1110, USA phone: (505) 845-7612 fax: (505) 845-7442 scistra@cs.sandia.gov http://www.cs.sandia.gov/~scistra [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Wed Sep 18 15:15:00 EDT 1996 Message-Id: Date: Wed, 18 Sep 1996 14:34:43 +0100 To: chemistry@infomeister.osc.edu From: netsci@awod.com (Network Science) Subject: 97.03.03 Advanced New Lead Discovery Network Science Corporation announces The 1997 Charleston Conference: Advancing New Lead Discovery. The complete program with registration information is available at: http://www.awod.com/netsci/Meetings/charleston.html The invited lectures and round table discussions to be held at the March 3-5 meeting will focus on the successful integration of bioinformatics, combinatorial chemistry, high throughtput screening, computational chemistry and cheminformatics in new lead discovery and development. Monday, March 3, 1997 Opening Address Gerald Maggiora (Director of Computer-Aided Drug Discovery, Pharmacia & Upjohn) Bioinformatics Session Chair: Michael N. Liebman (Director, Bioinformatics and Genomics, Vysis, Inc.) * Michael W. Retsky (Associate Professor, University of Colorado; Scientific Director, OncoMetics, Inc.) * Frank Tobin (Assistant Director of Scientific Computing Consulting, SmithKline Beecham) * Michael N. Liebman (Director, Bioinformatics and Genomics, Vysis, Inc.) Lunch Break Combinatorial Chemistry Session Chair: Michael Pavia (Vice President, Cambridge Research, Sphinx Pharmaceuticals, A Division of Eli Lilly and Company) * William Hoekstra (Principal Scientist, RW Johnson Pharmaceutical Research Institute) * Stephen W. Kaldor (Head Combinatorial Chemistry, Lilly Research, Eli Lilly and Company) * Peter Myers (Chief Operating Officer, CombiChem, Inc.) * Alex Polinsky (Vice President and Chief Scientific Officer, Alanex Corporation) Dinner: A Taste of Charleston Tuesday, March 4, 1997 High Throughput Screening Session Chair: John P. Devlin (President, ARRT International; President and CEO, MicroBotanica, Inc.) * John Babiak (Associate Director Robotics and Automation, Wyeth-Ayerst Research Institute) * Jonathan Cook (Technical Manager, High Throughput Screening Group, Procter & Gamble) * Harry Stylli (Senior Director, Screening Technologies, Aurora BioSciences) Lunch Break Computational Chemistry Session Chair: Christine Humblet (Senior Director of the Biomolecular Structure and Drug Design Section, Parke-Davis Research, Warner-Lambert) * Bob McDowell (Senior Scientist, Genentech) * Dennis Underwood (Associate Director, Molecular Systems, Merck Research Laboratories) * Jean-Pierre Wery (Head, Computational Chemistry and Molecular Structure Research, Lilly Research Laboratories, Eli Lilly and Company) * Scott Dixon (Associate Director, SmithKline Beecham Pharmaceutical Research and Development) Round Table Discussions with Dinner Wednesday, March 5, 1997 Cheminformatics Session Chair: Allen B. Richon (Chief Science Officer, Network Science Corporation) * Jon S. Mason (Head of Computer-Assisted Drug Design, Rhone-Poulenc Rorer, Inc.) * Robert S. Pearlman (Coulter R. Sublett Regent's Chair in Pharmacy and Director Laboratory for Molecular Graphics and Theoretical Modeling, College of Pharmacy, University of Texas at Austin) * David Spellmeyer (Associate Director, Computational and Biophysical Chemistry Group, Chiron Corporation) Attendance for this meeting will be limited. Registration forms can be completed at the Network Science Web site or via e-mail, fax or US mail. Please contact Network Science (netsci@awod.com) with any questions about the meeting or to request an e-mail registration form. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Fri Nov 15 16:48:00 EST 1996 From: "Peter Comba" Organization: Anorg.-Chem. Institut HD, AK Comba To: chemistry@infomeister.osc.edu Date: Fri, 15 Nov 1996 23:17:45 CET Subject: 97.03.15 NATO MolModel & Dyn of Bio Mol with Metal Ions **************************************************************** NATO advanced workshop on MOLECULAR MODELING AND DYNAMICS OF BIOLOGICAL MOLECULES CONTAINING METAL IONS San Miniato, Pisa, Italy March, 15-21 1997 organized by Lucia Banci ***************************************************************** Topics: Force fields for transition metal compounds, MM and MD of metalloproteins, solution structure determination, MO calculations, neural networks, genetic algorithms, electrostatics, ..... See the net for more information (http://risc3.lrm.fi.cnr.it/nato) and/or contact Lucia (application for participants closes on December 15 1996; no registration fees): Prof Lucia Banci, University of Florence, via Gino Capponi 7, 50121 Florence, Italy; Phone ++39 55 2757550; Fax ++39 55 2757555; e-mail lucia@risc1.lrm.fi.cnr.it Peter ********************************************************************** Prof Peter Comba Anorganisch-Chemisches Institut Universitaet Heidelberg Im Neuenheimer Feld 270 69120 Heidelberg Germany phone ++49 6221 54 8453 fax ++49 6221 54 6617 e-mail comba@akcomba.oci.uni-heidelberg.de [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Tue Oct 8 15:03:00 EDT 1996 Message-Id: <1.5.4.32.19961008181726.002b2c68@pop.njcc.com> Date: Tue, 08 Oct 1996 14:17:26 -0400 To: CHEMISTRY@infomeister.osc.edu From: Vladimir Gusev Subject: 97.03.24 Porous Materials: from Angstroms to Millimeters Hello, This information may be of interest to those in the chemical community, who deals with porous materials. TRI/Princeton Workshop, March 24-26, 1997, Princeton, NJ, USA http://pluto.njcc.com/~aneimark/copm_workshop Characterization of Porous Materials: from Angstroms to Millimeters The workshop will provide state-of-the-art approaches to characterize porous materials of different origin in the range over six decades of magnitude from angstroms to millimeters. Lectures by recognized leaders of science and technology will include both the theoretical principles and the methodology of modern experimental techniques. The workshop will also provide demonstrations of capabilities of advanced adsorption, mercury, and liquid porosimeters and related analytical instruments, including software programs for calculating pore structure parameters and predicting engineering properties of porous materials. Round table discussion sessions will be organized on typical applications, including microporous solids, nanoporous regular structures, disordered materials and fractals, soft and deformable fibrous materials. The workshop is intended for qualified scientists and engineers who are involved in research and development of processes where porous materials play a key role. Industrial implications include monitoring, control, design and manufacture of the adsorbents, catalysts, fibers, textiles, coatings, soils, etc. for optimal performance of catalysis, separations, paper-making and printing, oil-recovery, pollution control, soil/water remediation, drying, hemo-sorption, respiratory protection, powder, nonwovens and other technologies. The registration fee is $595 per person ($495 per person for registrants from the TRI corporate/assosiate members and for multiple registrants from the same organization). The fee includes admission to all sessions, workshop materials, lunch and refreshments. Workshop chairman: Alexander V. Neimark Tel: 609 924 3150, ext.17; Fax: 609 6837149; E-mail: aneimark@triprinceton.org Sincerely, Vladimir Gusev TRI/Princeton 601 Prospect Ave, P.O. Box 625 Princeton, NJ 08542, USA Tel: (609) 924-3150 Fax: (609) 683-7149 http://pluto.njcc.com/~vgusev [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From grfamini@cbdcom.apgea.army.mil Tue Oct 18 20:09:46 1994 Date: Tue, 18 Oct 94 20:04:31 EDT From: George R Famini To: chemistry@osc.edu Subject: 97.04.13 American Chemical Society - San Francisco --------------------------------------------------------- Sorry for the delay for getting this to everyone. Enclosed is the tentative agenda for the Division of Computers in Chemistry at the Spring 1997 meeting, to be held in San Francisco 13-17 April 1997. The Program Committee met in Orlando, and agreed to the agenda below. Please note, until the final program is submitted to ACS, the schedule is flexible, and may require some modification based on increased number of abstracts for a given symposium. However, we will endeavor to stay as close to this agenda as possible. I have also included the addresses for the organizers for SF (following the tentative agenda), as well as the proposed symposia for future meetings through 1998. In 1999, COMP will be celebrating its 25th anniversery, and I am very interested in doing "something" different for Anaheim (spring 1999). If anyone has ideas related to COMP's mission, history, and the history of computational chemistry, please contact me (and be prepared to assist!!!). I am also taking ideas for sympsia for 1999. George Famini COMP Program Chair San Francisco- COMP Tentative Program Symposium Sunday Monday Tuesday Wednesday Thursday Industrial Applications D D D Nucleic Acids D D Clusters and MPP D Inorganic Materials May be Cancelled. Will know soon Pharmacophores D D DFT P D D D Multivariate A Graduate and Undergraduate Education D Polymer D D D COMP CHEM Award Symposium A AI P Sci Mix E General Poster E General Oral D D = All Day (Morning and Afternoon); A = Morning Only; P = Afternoon Only; E = Evening American Chemical Society Computers in Chemistry Division San Francisco Meeting, April 13-18, 1997 Program Chair: George R. Famini, U.S. Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, Aberdeen Proving Ground, MD 21010; Voice: (410)671-2552; Fax: (410)671-5373; email: grfamini@apgea.army.mil. Four (4) copies of 150-word abstract (Original on ACS Abstract Form) are due by October 25, 1996 to respective session or symposium chairpersons. Industrial Applications of Computational Chemistry - Dr. Rick Ross, PPG Industries, P.O. Box 9, Allison Park, PA 15101; Voice (412)492-5359; email: rickr@ppg.scripps.edu. Dr. Anne Chaka, Lubrizol. Molecular Modeling and Structure Determination of Nucleic Acids - Dr. Neocles B. Leontis, Department of Chemistry, Bowling Green State University, Bowling Green, OH 43403; voice: (419)372-8663; fax: (419)372-9809; email: neocles@rosalind.bgsu.edu. Computational Chemistry on Clusters, MPPs and Other Non-Traditional Computers -. Dr. Timothy G. Mattson, Intel Supercomputer Systems Division, 5200 N.E. Elam Young Parkway, Mail Stop C06-09, Hillsboro, OR 97124; voice: (503)531-5502; email: tgm@ssd.intel.com. Simulations of Inorganic and Organometalic Materials - Dr. Michael Sennett, Aviamed Corporation, Boston, MA, voice: (508)777-5410. (May be cancelled) Pharmacophore Identification - Dr. Yvonne Martin, Computer Assisted Molecular Design Project, D-47E, AP9A-LL, Abbott Laboratories, One Abbott Park Road, Abbott Park, IL 60064,voice: (708) 937-5362fax: 708 937-2625; email: MARTIN%cmda@randb.abbott.com. Recent Developments in Molecular Simulations Using Density Functional Theory - Dr. Jorge M. Seminario, Department of Chemistry, University of New Orleans, New Orleans, LA 70148, voice: fax: 504-286-6860; email: jsmcm@uno.edu Multivariate Models of Chemical Processes - Dr. Karen Rappaport, Hoechst-Celanese, 86 Morris Ave, Summitt, NJ 07901; voice: (908)522-7868; fax: (908)522-3913; email: kdr1@sumhcc1.hcc.com. Computational Chemistry in Graduate and Undergraduate Education- Dr. Angelo R. Rossi, IBM Research Division, T. J. Watson Research Center,Yorktown Heights, New York 10598: voice: 914-945-3834; Fax: 914-945- 2141; e-mail: rossi@watson.ibm. Artificial Intelligence in Chemistry - Dr. Daniel Dolota, Department of Chemistry, University of Ohio W Polymer Modeling - Wayne L. Mattice, Polymer Science, University of Akron, Akron, OH 44325-3909; voice: (216) 972- 5128; fax: (216) 972-5396; wlm@frank.polymer.uakron.edu. General Computational Chemistry - Poster and/or Oral Sessions - Dr. George R. Famini, US Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, APG, MD 21010; voice: 410)671-2552; Fax: (410)671-5373; email: grfamini@apgea.army.mil. ================================================================= Date: Tue, 08 Oct 1996 23:37:48 -0600 (CST) From: "Dr. Jorge Seminario" Subject: CCL:DFT-ACS-SF Addendum To: chemistry@ccl.osc.edu CALL FOR PAPERS 213th National American Chemical Society Meeting Computers in Chemistry Division Symposium on Recent Developments in Density Functional Theory: From First Principles to Molecular Dynamics April 13-17, 1997 San Francisco, California Topics of Interest Include Basic and Advanced Theory Computational Techniques Applications to Chemistry, Physics, and Engineering Interested persons please send a tentative title to: Jorge M. Seminario Department of Chemistry University of New Orleans New Orleans, LA 70148 e-mail: jsmcm@uno.edu Tel: 504-280-7216 Fax: 504-280-6860 Abstracts due by October 15, 1996 Speakers who already accepted the invitation are Alonso J. (Spain) Andzelm J. (USA) Baerends E. (Netherlands) Balbuena P. (USA) Bersuker I. (USA) Broclawic E.(Poland) Burke K. (USA) Casida M. (Canada) Castro M. (Mexico) Catlow R. (UK) Chermette H. (France) Cioslowski J. (USA) Delley B. (Switzerland) Dunlap B. (USA) Frisch M. (USA) Gill P. (UK) Geerlings P. (Belgium) Gill P. (UK) Gonis A. (USA) Gross E. (Germany) Johnson B. (USA) Jones R. (Germany) Jursic B. (USA) Labanowski J. (USA) Levy M. (USA) Lowdin P.(USA, Sweden) Ludena E. (Venezuela) Malkin V. (Slovakia) March N. (UK) Nesbet R. (USA) Norskov J. (Denmark) Pacchioni G. (Italy) Percus J. (USA) Perdew J. (USA) Peterson L. (Sweden) Politzer P. (USA) Roesch N. (Germany) Russo N. (Italy) Sahni V. (USA) Salahub D. (Canada) Sanders F. (USA) Savin A. (France) Seminario J. (USA) St-Amant A. (Canada) Tomasi J. (Italy) Umrigar C. (USA) Van Santen R. (Netherlands) Vela A. (Mexico) ================================================================= ================================================================= Final Call for Papers - Deadline October 25, 1996 Industrial Applications of Computational Chemistry 4 Days of Oral Presentations, a Panel Discussion, and a Poster Session are Scheduled. 1997 Spring National American Chemical Society Meeting Computers in Chemistry Division April 13-18, 1997 San Francisco, California Papers sought in all areas including applications such as catalysis, chemicals, coatings, engineering and/or theoretical chemical aspects of process design and modeling, glass, lubricants, petroleum, polymers, and other materials-orientated areas. Please send abstract on official ACS form to: Dr. Anne M. Chaka, The Lubrizol Corporation, 29400 Lakeland Boulevard, Wickliffe, OH 44092-2298; email: chaka@lubrizol.com. or Dr. Richard B. Ross, PPG Industries, P.O. Box 9, Allison Park, PA 15101; Voice: 412-492-5359; email: rbross@ppg.com. Abstracts due on official ACS forms no later than OCTOBER 25, 1996. ===================================================== American Chemical Society Computers in Chemistry Division San Francisco Meeting, April 13-18, 1997 Program Chair: George R. Famini, U.S. Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, Aberdeen Proving Ground, MD 21010; Voice: (410)671-2552; Fax: (410)671-2014; email: grfamini@apgea.army.mil. Four (4) copies of 150-word abstract (Original on ACS Abstract Form) are due by October 28, 1996 to respective session or symposium chairpersons. Industrial Applications of Computational Chemistry - Dr. Rick Ross, PPG Industries, P.O. Box 9, Allison Park, PA 15101; Voice (412)492-5359; email: rickr@ppg.scripps.edu. Structure, Dynamics, and Energetics of Saccharides - Dr. William Winter, Department of Chemistry, 315 Baker Lab, SUNY-ESF, Syracuse, NY 13210; voice: (315)470-6876; fax: (315)470-6856; email: wtwinter@mailbox.syr.edu. Molecular Modeling and Structure Determination of Nucleic Acids - Dr. Neocles B. Leontis, Department of Chemistry, Bowling Green State University, Bowling Green, OH 43403; voice: (419)372-8663; fax: (419)372-9809; email: neocles@rosalind.bgsu.edu. Computational Chemistry on Clusters, MPPs and Other Non- Traditional Computers -. Dr. Timothy G. Mattson, Intel Supercomputer Systems Division, 5200 N.E. Elam Young Parkway, Mail Stop C06-09, Hillsboro, OR 97124; voice: (503)531-5502; email: tgm@ssd.intel.com. Simulations of Inorganic and Organometalic Materials - Dr. Michael Sennett, Army Research Laboratory Pharmacophore Identification - Dr. Yvonne Martin, Computer Assisted Molecular Design Project, D-47E, AP9A-LL, Abbott Laboratories, One Abbott Park Road, Abbott Park, IL 60064,voice: (708) 937-5362fax: 708 937-2625; email: MARTIN%cmda@randb.abbott.com. Molecular Shapes - Dr. Klaus Schulten, 3147 Beckman Institute, 405 N. Mathews Ave, Urbana, IL 61801; voice: (217) 244-6914; fax: (217) 244-6078; email: kschulte@lisboa.ks.uiuc.edu. * General Computational Chemistry - Poster and/or Oral Sessions - Dr. George R. Famini, US Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, APG, MD 21010; voice: 410)671-2552; Fax: (410)671- 2014; email: grfamini@apgea.army.mil. * Applications of Virtual Reality to Chemistry (NEW! just added) - More info later --------------------------- ================================================================ > From GUENTER@mdli.com Fri Jul 12 19:56 EDT 1996 Date: Fri, 12 Jul 1996 16:43:49 -0800 (PST) From: GUENTER GRETHE Subject: Call for Papers - San Francisco, Spring 1997 CALL FOR PAPERS =============== INFORMATION NEEDS FOR PLANNING AND SYNTHESIS OF COMBINATORIAL LIBRARIES & MANAGEMENT OF SPECTROSCOPIC INFORMATION The Division of Chemical Information (CINF) of ACS is soliciting papers for these two symposia to be held at the 1997 Spring ACS Meeting in San Francisco, April 13 - 17. The symposium on "Information Needs for Planning and Synthesis of Combinatorial Libraries" will focus on the availability, management and manipulation of data to plan combinatorial libraries of small organic compounds and on the use of available information to successfully carry out the syntheses. Topics will include, but not are restricted to, efficient use of data to design and model reasonable scaffolds, availability of starting materials, developing synthetic methodologies based on existing information and technical aspects of actual syntheses, including the use of synthesizers. For the second symposium, "Management of Spectroscopic Information" we invite presentations (oral and posters) that address the availability and generation of spectroscopic databases and their use in chemical research and development. Papers discussing the development and usefulness of predictive programs are very much appreciated. If you are interested in contributing to these symposia, either by presenting a paper/poster or by helping with the organization, please contact Guenter Grethe at the address listed below, preferrably by e- mail. PLEASE, DO NOT SEND YOUR REPLY TO THE LIST. Vendors are invited to present research-based papers but not product reviews. Abstracts for both symposia are due by December 1, 1996. Guenter Grethe CINF Program Chairman c/o MDL Information Systems, Inc. 14600 Catalina Street San Leandro, CA 94577 Tel: (510) 895-1313, ext.1430 Fax: (510) 614-3652 e-mail: guenter@mdli.com ================================================================ Date: Wed, 29 May 96 12:58:09 PDT From: "Timothy G. Mattson" Computational Chemistry on MPP's, workstation clusters, and other novel computer systems. Spring, 1997 ACS meeting San Fransisco, California Organized by: Timothy G. Mattson, Intel Corporation tgm@ssd.intel.com 503-677-5627 Theresa L. Windus, Northwestern University windus@chem.nwu.edu 847-491-3423 The goal of this symposium is to review the practice of computational chemistry on parallel, distributed and other novel computer systems. We are seeking two kinds of papers: 1. Papers about the algorithms and computer science required to take advantage of these computer systems. 2. Papers about the computational chemistry that is possible because of these novel computer systems. We are planning to publish a proceedings for this symposium - most likely as a volume in the ACS Symposium Series. Abstracts are due by October 25. To help with our planning, however, we need to know by early August if you are planning to submit an abstract. Contact either of the organizers if you are interested in submitting a paper. When you are ready to submit your abstracts, you can save yourself the pain of using the old fashioned ACS blue-line forms by using our fancy electronic abstracts system. Check it out at http://comp.chem.nwu.edu ================================================================ Call FOR PAPERS 213th National American Chemical Society Meeting Computers in Chemistry Division Symposium on Recent Developments in Density Functional Theory: From First Principles to Molecular Dynamics April 13-17, 1997 San Francisco CA Topics of Interest Include Basic and Advanced Theory Computational Techniques Applications to Chemistry, Physics, and Engineering Interested persons please send a tentative title to: Dr. Jorge M. Seminario Department of Chemistry University of New Orleans New Orleans, LA 70148 e-mail: jsmcm@uno.edu Tel: 504-286-7216 Fax: 504-286-6860 Abstracts due by October 15, 1996 ============================================================ From: rickr@scripps.edu (Rick Ross) Call for Papers Industrial Applications of Computational Chemistry 1997 Spring National American Chemical Society Meeting Computers in Chemistry Division April 13-18, 1997 San Francisco, California Papers sought in all areas including applications such as catalysis, chemicals, coatings, engineering and/or theoretical chemical aspects of process design and modeling, glass, lubricants, petroleum, polymers, and other materials-orientated areas. Please send abstract (on ACS form) or initial note of interest with title/subject area to: Dr. Anne M. Chaka, The Lubrizol Corporation, 29400 Lakeland Boulevard, Wickliffe, OH 44092-2298; email: chaka@lubrizol.com. or Dr. Richard B. Ross, PPG Industries, P.O. Box 9, Allison Park, PA 15101; Voice: 412-492-5359; email: rbross@ppg.com. Abstracts due on official ACS forms no later than October 25, 1996. ============================================================ Date: Wed, 31 Jul 1996 09:52:12 -0400 From: sennettm@world.std.com (Michael S Sennett) To: chemistry@osc.edu Subject: ACS Symposium CALL FOR PAPERS American Chemical Society 213th National Meeting Division of Computational Chemistry (CMP) April 13-17, 1997, San Francisco, CA SIMULATIONS OF INORGANIC AND ORGANOMETALLIC MATERIALS Papers are solicited for the above symposium. Due to a relocation of the organizer during the past several months, would-be presenters may have encountered difficulty in contacting me, and I apologize for the inconvenience. This symposium was conceived as a forum for the discussion of issues related to the modeling of materials other than organic polymers. At this time I am requesting input of titles/subjects of proposed presentations. Topics include (but are not limited to) simulation of metals, metal alloys, ceramics, hybrid or composite materials. Simulation of surface and interphase phenomena including small molecule binding and catalysis would, I think, also be appropriate to this symposium. It is necessary to have the initial input NO LATER than 15 August 1996 for planning purposes. Abstracts are required by October 25th 1996. Abstract forms can be obtained from ACS by calling 1-800-227-5558 (press 9-4-0); via the web at http://ww.acs.org/memgen/meetings/abstract.htm; or by writing to ACS, 1155 Sixteenth Street, NW, Washington, D.C. 20036. RESPOND BY 15 AUG. 1996 to: Dr. Michael Sennett Abiomed R&D Inc. 24 Cherry Hill Drive Danvers, MA 01923 tel. 508-777-5410 x724 fax 508-774-6641 email: sennettm@world.std.com ============================================================ Subject: Computational Chemistry - Undergrad and Grad Curriculum - ACS San Franc isco Date: Mon, 29 Jul 1996 13:53:44 -0400 From: "Angelo R. Rossi" CALL FOR PAPERS 213th National American Chemical Society Meeting Computers in Chemistry Division Symposium on Computational Chemistry in the Undergraduate and Graduate Curriculum April 13-17, 1997 San Francisco CA Interested persons please send a tentative title to: Dr. Angelo R. Rossi IBM Research Division T. J. Watson Research Center Yorktown Heights, New York 10598 e-mail: rossi@watson.ibm.com Tel: 914-945-3834 Fax: 914-945-2141 before August 22, 1996. Final Abstracts are due by October 15, 1996. ============================================================ From: Date: Mon, 22 Jul 1996 17:03:55 -0500 (CDT) Subject: ACS Symposium on Pharmacophore Mapping, April 1997 To: chemistry@infomeister.osc.edu Call for submissions Symposium on Pharmacophore Mapping Division of Computers in Chemistry American Chemical Society San Francisco, April 13-18, 1997 Pharmacophore mapping, whether based on 3D structures or substructure analysis, has been shown to be a powerful strategy for suggesting new molecules to synthesize or use as the basis for a 3D database search. Also, it is often an integral part of the analysis of high-throughput screening data. Since there are many new applications and new approaches, it seemed time to have a symposium on the topic. This call for submissions is to test if there are enough people with new information to present. If you are interested, please send a title or subject of your proposed talk to me by August 15. I need to tell the program committee how many sessions we will need. If we go ahead, the abstracts will be due later in the fall. Before that time I will issue a general call to give you a second chance. If you would like to participate in this symposium, please also indicate if you think a book would be a good idea. yvonne.martin@abbott.com Yvonne Martin, Senior Project Leader Computer Assisted Molecular Design Project D-47E, AP10 2fl Abbott Laboratories 100 Abbott Park Road Abbott Park, IL 60064-3500 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ccl@infomeister.osc.edu Wed Nov 6 22:23:00 EST 1996 From: Date: Thu, 7 Nov 1996 14:19:03 +1100 Message-Id: Subject: 97.05.16 7th Asian Chemical Congress(6ACC) To: ONE DAY SYMPOSIUM ON COMPUTATIONAL CHEMISTRY AND MOLECULAR DESIGN at the 7th Asian Chemical Congress(6ACC) 16-20 May 1997 International Conference Centre HIROSHIMA, JAPAN The symposium will cover research in computational chemistry, molecular design of drugs and materials and bio-organic chemistry. The symposium will follow a similar format to that of the successful computational chemistry symposia held at the 5th Asian Chemical Congress in Kuala Lumpur in 1993 and 6th Asian Chemical Congress in Manila in 1995. Papers discussing research conducted in any of these broad areas are now requested by the Symposium convenors. Requests for further information on the computational chemistry symposium, and expressions of interest, should be directed to the convenors:- Dr. David Winkler Phone: 61-3-9542-2244 Principal Research Scientist Fax: 61-3-9543-8160 CSIRO Division of Chemicals and Polymers Private Bag 10 Rosebank MDC D.Winkler@chem.csiro.au Clayton 3168 Australia Prof. Xu Zhihong Laboratory of Computer Chemistry Academia Sinica xu@lcc.icm.ac.cn Beijing Abstracts of papers (one inch margins, A4 paper, single spaced 10 point Times, Courier, Pica or Elite typeface, title in bold capitals) should be submitted to the Secretariat as soon as possible. Please send copies to the computational chemistry convenor as well. P R O G R A M SESSION 1 MOLECULAR DESIGN OF BIOACTIVE AGENTS 0900-0930 Prof. Toshio Fujita (Fujitsu Kansai, Japan) - "Experimental Theoretical Chemistry: A Contradiction in Terms?" 0930-1000 Prof. Yoshi Takahashi (Toyohashi Institute of Technology, Japan) 1000-1030 Contributed paper 1030-1100 MORNING TEA SESSION 2 MOLECULAR DESIGN OF MATERIALS 1100-1130 Dr. Suichi Iwata (University of Tokyo, Japan) 'Dealing with complexity in the current information environment' 1130-1200 Dr. Xiaoxia Li (LCC, Academia Sinica)- "Internet Network System and Resources for Chemistry- The Internet in China and WWW for ChIN" 1200-1230 Contributed paper. 1230-1400 LUNCH SESSION 3 NEW FRONTIERS IN COMPUTATIONAL CHEMISTRY 1400-1430 Prof. Warren Hehre (Wavefunction Inc)- "Conformations of C60 analogues" 1430-1500 Prof. Eiji Osawa (Toyohashi University of Technology, Japan)- "Molecular orbital studies of conducting polymers" 1500-1530 Contributed paper 1530-1600 AFTERNOON TEA SESSION 4 THEORY AND EXPERIMENT IN CHEMISTRY 1600-1630 Dr. Dave Winkler (CSIRO Australia) "Use of DFT and EMS to Study Strained Ring Structures" 1630-1700 Contributed paper Cheers, Dave Dr. David A. Winkler Voice: 61-3-9542-2477 Principal Research Scientist Fax: 61-3-9543-8160 CSIRO Division of Chemicals and Polymers http://www.csiro.au Private Bag 10,Clayton South MDC, http://www.wark.csiro.au Clayton 3169, Australia [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From clmarshall@anl.gov Mon Oct 28 16:37:00 EST 1996 Message-Id: <3.0b36.32.19961028152713.005778a8@anlchm.chm.anl.gov> Date: Mon, 28 Oct 1996 15:30:43 -0600 To: jkl@osc.edu From: Chris Marshall Subject: 97.05.18 15th Meet. North American Catalysis Society The 15th Meeting of the North American Catalysis Society (normally the largest and most prestigious of the year) is being held on May 18-23, 1997 in Chicago. I am sending this note to all of you to remind you of the abstract deadline for the meeting which is November 1, 1996. If you are interested in submitting a paper, please submit it by this date to: Dr. Jeffrey T. Miller Secretary, 15th NAM Amoco Research Center 150 West Warrenville Road Naperville, IL 60566-8460 Information on the meeting, a list of sessions and instructions to authors can be found on the 15th NAM Web page at: http://www.anl.gov/NAM [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-chemistry@osc.edu Wed Aug 28 14:10:00 EDT 1996 Message-Id: <199608281810.OAA18907@bedrock.osc.edu> From: Sebastian Reich Subject: 97.05.21 2nd Int. Symp. Algorithms in Macromolecular Modelling To: chemistry@osc.edu Date: Wed, 28 Aug 96 11:11:27 PDT Second International Symposium Algorithms for Macromolecular Modelling Konrad-Zuse-Zentrum Berlin May 21 -- 24, 1997 _______________________________________ The symposium will bring together scientists from various branches of (applied) mathematics, physics, chemistry, and biology who have been working on molecular dynamics and molecular modelling. The emphasis of the symposium is on the numerical and algorithmic challenges to achieve significant gains in the performance and reliability of algorithms for the simulations of proteins, nucleic acids and other polymers. Topics appropriate to the symposium include: advanced time-stepping in molecular dynamics, electrostatics, quantum-classical dynamics, structure determination, and free energy and ensemble calculations. A partial list of speakers includes H.J.C. Berendsen (Groningen), J. Board (Duke), B.R. Brooks (NIH), R.B. Gerber ( Jerusalem), H. Grubm"uller (Munich), W.F. van Gunsteren (ETH), J. Hermans (UNC), M. Holst (Caltech), M. Kuczera (KU), A. Mark (ETH), B. Leimkuhler (UK), S. Reich (ZIB), T. Schlick (NYU), K. Schulten (UIUC), Ch. Sch"utte (ZIB), D. Shalloway (Cornell), R.D. Skeel (UIUC). The workshop is being organized by B.R. Brooks, W.F. van Gunsteren, J. Hermans, A. Mark, B. Leimkuhler, and R.D. Skeel with P. Deuflhard and S. Reich as the local organizing committee. Dealine for registration and submission is Nov. 15, 1996. The number of participants is restricted to about one hundred. Please address any further inquiries to Sebastian Reich Konrad-Zuse-Zentrum Berlin Heilbronner Str. 10 D-10711 Berlin - Germany http://elib.zib-berlin.de:88/MacroMM97/ [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From dft@chem.duke.edu Wed Jul 31 12:43:00 EDT 1996 Date: Wed, 31 Jul 1996 11:34:20 -0400 (EDT) To: jkl@osc.edu Subject: 97.06.03 DENSITY FUNCTIONAL THEORY AND APPLICATIONS SYMPOSIUM ON DENSITY FUNCTIONAL THEORY AND APPLICATIONS A Satellite Symposium of the 9th International Congress of Quantum Chemistry JUNE 3 - 7, 1997 DUKE UNIVERSITY DURHAM NORTH CAROLINA USA Symposium Home Page http://www.chem.duke.edu/special/dft/ This four-day symposium will be held on the beautiful campus of Duke University and will focus on the latest development in density functional theory and applications. The symposium will feature invited talks, poster sessions and panel discussions. The Symposium begins with a reception and poster session in the evening of June 3 and ends just before dinner on June 7. The previous density functional theory satellite symposium was held in Cracow, Poland in 1994. There were over 200 participants. Topics to be covered include: Beyond the local density approximation Properties of the exact functionals and potentials Large systems and linear scaling methods Functionals for van der Waals interactions Time-dependent systems Excited-state DFT Magnetic fields, current functionals Interplay between DFT and wavefunction theory Chemical reactivity Molecular and condensed-phase applications SPEAKERS INCLUDE: Jan Andzelm (USA) Eduardo V. Ludena (Venezuela) Julio A. Alonso (Spain) Richard F. Martin, Jr. (USA) Neil W. Ashcroft (USA) Wilfried J. Mortier (Belgium) E. J. Baerends (Netherlands) Agnes Nagy (Hungary) Rodney J. Bartlett (USA) Roman Nalewajski (Poland) Axel Becke (Canada) Robert G. Parr (USA) Kieron Burke (USA) Jerome K. Percus (USA) Roberto Car (Switzerland) John P. Perdew (USA) P. K. Chattaraj (India) Peter Politzer (USA) Delano Chong (Canada) John A. Pople (USA) Morrel H. Cohen (USA) Dennis R. Salahub (Canada) Ernest R. Davidson (USA) Otto F. Sankey (USA) Bernard T. Delley (Switzerland) Andreas Savin (France) John F. Dobson (Australia) Gustavo E. Scuseria (USA) Brett I. Dunlap (USA) Lu J. Sham (USA) Jose L. Gazquez (Mexico) Vedene Smith (Canada) Andreas Goerling (Germany) Alain St.-Amant (Canada) Eberhard K. U. Gross (Germany) Ellen B. Stechel (USA) Nicholas C. Handy (UK) Micheal P. Teter (USA) A. Holas (Poland) Andreas K. Theophilou (Greece) Benny G. Johnson (USA) Sam B. Trickey (USA) Walter Kohn (USA) Thanh N. Truong (USA) Joseph B. Krieger (USA) Cyrus J. Umrigar (USA) Norman H. March (UK) Giovanni Vignale (USA) David C. Langreth (USA) Weitao Yang (USA) Mel Levy (USA) Tom Zeigler (Canada) Jianping Lu (USA) SYMPOSIUM ORGANIZERS Weitao Yang Mel Levy Dept. of Chemistry Dept. of Chemistry Duke University Tulane University Box 90346 New Orleans, LA 70118 Durham, NC 27708-0346 USA USA Tel.: (919) 660-1562 Tel.: (504) 865-5573 Fax: (919) 660-1605 Fax: (504) 865-5596 Email: yang@chem.duke.edu Email: stan@mailhost.tcs.tulane.edu LOCAL ORGANIZING COMMITTEE Lee Bartolotti Donald B. Chesnut NC Supercomputing Ctr. Dept. of Chemistry RTP, NC 27709 Duke University Tel.: (919) 248-1185 Box 90346 Fax: (919) 248-1101 Durham, NC 27708-0346 Email: bartolot@ncsc.org Tel.: (919) 660-1537 Fax: (919) 660-1605 Email: dbc@chem.duke.edu Mark Berkowitz Jianping Lu The Univ. of NC-Chapel Hill Dept. of Physics CB# 3290, The Univ. of NC-Chapel Hill Venable & Kenan Labs. Chapel Hill, NC 27599 Chapel Hill, NC 27599-3290 Tel.: (919) 962-3012 Tel.: (919) 962-1218 Fax: (919) 962-0480 Fax: (919) 962-2388 Email: jpl@physics.unc.edu Email: maxb@gibbs.oit.unc.edu The second circular with the Call for Papers is scheduled to be distributed in the Fall of 1996. It will be mailed to those who have pre-registered by email or by completing and returning the attached form. --------------------------------------------------------------------- PRELIMINARY REGISTRATION FORM Symposium on Density Functional Theory and Applications Fill out this preliminary registration form to receive further information. The formal registration form will be made available at a later date. Name___________________________________ Last First Initial Position_________________________________ Institution______________________________ Department_____________________________ Address_________________________________ __________________________________ Country_________________________________ Phone__________________________________ FAX_____________________________________ Email___________________________________ Additional Comments or Questions: Return this form by email to: "dft@chem.duke.edu" or by regular mail to: Symposium on Density Functional Theory and Applications % Janet Tippett Department of Chemistry Duke University Box 90347 Durham, NC 27708-0347 USA Phone: (919) 660-1505 Fax: (919) 660-1605 (Attn.: Janet Tippett) Symposium on Density Functional Theory and Applications Email: dft@chem.duke.edu Janet Tippett 660-1505 Staff Assistant Room 101, Gross Chem. Lab. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From modesto@luz.bq.ub.es Fri Dec 1 04:48:32 1995 Date: Fri, 1 Dec 1995 10:45:53 -0800 From: modesto@luz.bq.ub.es (modesto) Message-Id: <199512011845.KAA05373@luz.bq.ub.es> To: chemistry-request@osc.edu Subject: 97.06.07 FEBS-96 The 24th meeting of the Federation of European Biochemical Societies FEBS's 24th is going to be in Barcelona, Spain 7-12 July 1997. The meeting includes a meeting on Structure-function relationships in macromolecules, which can be of interest for people in the field Information is available at http://www.bq.ub.es/febs96 --------------------------------------------------------------------- | Modesto Orozco | | | Prof. Biochemistry | | | Dep. Bioquimica | Phone: (343)402-1213 | | Universitat de Barcelona | Fax: (343)402-1219 | | Marti i Franques 1 | email: modesto@luz.bq.ub.es | | Barcelona, SPAIN 08028 | | --------------------------------------------------------------------- [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-chemistry@osc.edu Thu Jan 18 15:28:55 1996 From: Subject: 97.06.09 9th Internat. Congr. Quantum Chem ICQC 97 To: molecular-dynamics-news@mailbase.ac.uk THE 9TH INTERNATIONAL CONGRESS OF QUANTUM CHEMISTRY 9th International Congress of Quantum Chemistry Emory Conference Center Hotel Emory University Atlanta, Georgia June 9-14, 1997 SECOND CIRCULAR is now available at http://www.emerson.emory.edu/conferences/icqc97.html Those who returned the First Circular will receive a hard copy of the Second Circular in a few weeks by mail. Organized under the auspices of the International Academy of Quantum Molecular Sciences EMORY CONFERENCE CENTER HOTEL EMORY UNIVERSITY, ATLANTA, GEORGIA, USA JUNE 9-14, 1997 ___________________________________________________________________ ORGANIZING COMMITTEE Ernest R. Davidson Kieji Morokuma (Chair) Henry F. Schaefer, III LOCATION AND DATES Emory Conference Center Hotel, Emory University Atlanta, Georgia USA >From Monday, June 9, 1997 (Gathering) to Saturday, June 14 (Closing Session, Banquet) CORRESPONDENCE Keiji Morokuma 9th ICQC '97 Department of Chemistry Emory University Atlanta, GA 30322 USA Tele: (404) 727-2180 Fax: (404) 727-6586 Email: morokuma@emory.edu PROGRAM The program will include plenary and invited lectures and posters. The conference will be in English. PLENARY SPEAKERS Reinhart Ahlrichs, Institut f=9Fr Physikalische Chemie und Elektrochemie, Karlsruhe, Germany Michele Parrinello, Max-Planck-Institut f=9Fr Festk=9Arperforschung, Stuttgart, Germany Martin Quack, Laboratorium f=9Fr Physikalische Chemie, ETH , Z=9Frich, Switzerland PARTIAL LIST OF INVITED SPEAKERS Alml=9Af Clementi Heller Mayer Apeloig Cremer Hirao Musaev Armentrout Dixon Houk Nascimento Baerends Dunning Iwata Robb Bauschlicher Dykstra Jemmis Scuseria Becke Eisenstein Koch Shaik Bondybey Frenking Koga Stanton Bowers Fu Kozlowski Taylor Carsky Galabov Lischka Urban Cederbaum Gauss Light Yang Ceyer Hall Lorquet Zerner Cioslowski Head-Gordon Makri SESSION TOPICS Methods - Parallel Computation - quantum chemistry code implementation - DFT - Perturbation, Coupled Cluster, etc. (all non-variational methods) - Multi-reference Approaches - Basis Sets and Corrections for Inadequacy - Hybrid Methods (QM/MM, etc.) Applications - Photochemistry - Non-adiabatic Effects - Electronic Structure in Condensed Media - Intermolecular Interactions - Spectroscopy - Chemical Reactivity - Organic Reactions - Homogeneous Catalysts - Solid Surface, Heterogeneous Catalysis - Materials, Solid States - Biological Applications - Dynamics of Nuclear Motion - Statistical Applications - Industrial Applications SATELLITE MEETINGS 1. Density-Functional Theory and Computation Dates: June 3-7, 1997 Location: Duke University Durham, North Carolina Contact: Weitao Yang Dept. of Chemistry Duke University Durham, NC 27708-0346 Organizers: Mel Levy and Weitao Yang Email: yang@chem.duke.edu 2. Theoretical Chemistry in Biology: From Molecular Structure to Functional Mechanisms Dates: June 3-7, 1997 Location: Savannah, GA or Charleston, SC Contact: Michael Zerner Quantum Theory Project Univ. of Florida Gainesville, Florida 32611 Organizers: Peter Kollman, Harel Weinstein, and Michael Zerner Email: zerner@qtp.ufl.edu 3. Structural and Mechanistic Organic Chemistry: A Tribute to Professor Norman L. Allinger Dates: June 5-7, 1997 Location: Athens, Georgia Contact: H.F. Schaefer, III Ctr. for Comp. Quan. Chem. Univ. of Georgia Athens, Georgia 30602-2556 Organizers: H.F. Schaefer and P. Schleyer Email: hfsiii@uga.cc.uga.edu 4. Coupled Cluster Theory and Electron Correlation Workshop Dates: June 15-19, 1997 Location: Cedar Key, Florida Contact: Rodney Bartlett Quantum Theory Project University of Florida Gainesville, Florida 32611 Email: bartlett@qtp.ufl.edu 5. Interplay between Theory and Experiment in Molecular Spectroscopy and Dynamics Dates: June 15-18, 1997 Location: Memphis, Tennessee Contact: Peter Pulay Dept. of Chem. & Biochem. Univ. of Arkansas Fayetteville, AK 72701 Organizers: Daniel Chapman, Tom Cundari, David Dixon, B. Andes Hess, Bruce Hudson, Henry Kurtz and Peter Pulay Email: pulay@comp.uark.edu __________________________________________________________ Updated information concerning the congress can also be obtained on the internet at http://www.chem.emory.edu/icqc/icqc.html. The second circular containing registration and accommodation information will be mailed in the fall of 1996 to those who return the following response form via fax, mail or email [icqc@euch4g.chem.emory.edu]. ___________________________________________________________ Last name First Name Institution Department Address Telephone Fax E-mail ( ) I intend to aprticipate ( ) I intend to present a poster ( ) Please send the second circular [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ccl@infomeister.osc.edu Fri Nov 15 14:37:54 1996 From: "Marcela Madrid" Message-Id: <9611151428.ZM24069@gardel.psc.edu> Date: Fri, 15 Nov 1996 14:28:31 -0500 To: chemistry@osc.edu Subject: 97.06.25 Macromolecular Crystallography Workshop The Pittsburgh Supercomputing Center is offering a workshop on "Computational Macromolecular Crystallography", June 25-28, 1997. The workshop will provide hands-on lectures and tutorials for the programs PHASES and X-PLOR(online). Some of the recent features of X-PLOR(online) will be discussed, including probabilistic MAD phasing and torsion-angle molecular dynamics. The theory and practical considerations of isomorphous replacement will be described. Several sample data sets with worked examples will be provided, including a MAD data set. Maximum likelihood structure refinement will be approached through a discussion of the basic theory, a description of the implementation within X-PLOR, and hands-on exercises. Workshop instructors will be Prof. Axel Brunger, Yale University, Prof. Randy Read, University of Alberta, and Prof. William F. Furey, University of Pittsburgh. In addition to the exercises provided, participants are also encouraged to bring their own data, if available, to work on and discuss with the instructors. For more information about this workshop, please check the URL http://www.psc.edu/biomed/workshops/wk-97/crys97/crys97.html To apply for the workshop, please submit the following application materials: PITTSBURGH SUPERCOMPUTING CENTER BIOMEDICAL INITIATIVE Computational Macromolecular Crystallography Application Form Name: ________________________________________________________________ Affiliation: ________________________________________________________________ Address: ________________________________________________________________ (Business) ________________________________________________________________ ________________________________________________________________ (Home) ________________________________________________________________ Telephone: ____________________________ ______________________________ (Business) (Home) *Social Security Number: _______-_____-_______ Citizenship:___________________ Electronic Mail Address:_______________________________________________________ Status: ___Graduate ___Post-doctoral Fellow ___Faculty ___Other (specify) Please indicate specifically any special housing, transportation or dietary arrangements you will need: ___________________________________________________ How did you learn about this workshop:_________________________________________ ******************************************************************************** REQUIREMENTS: Applicants must submit a completed application form and a cover letter. The letter should describe, in one or two paragraphs, your current research, and how participating in the workshop will enhance this research. Please include a brief statement describing your level of experience with computers. Faculty members, staff and post-docs should provide a curriculum vitae. Graduate students must have a letter of recommendation from a faculty member. Please return all application materials by May 14, 1997 to: Biomedical Workshop Applications Committee Pittsburgh Supercomputing Center 4400 Fifth Avenue, Suite 230C Pittsburgh, PA 15213 Direct inquiries to: Nancy Blankenstein biomed@psc.edu, or (412)268-4960. *Disclosure of Social Security Number is voluntary. PSC does not discriminate on the basis of race, color, religion, sex, age, creed, national or ethnic origin, or handicap. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From usdccz73@ibmmail.com Thu Sep 5 10:13:00 EDT 1996 From: Date: Thu, 05 Sep 1996 09:52:45 EDT To: chemistry@infomeister.osc.edu Subject: 97.06.28 ACS Central Regional Meeting - Midland MI NOTE FROM: C. Qian NITC EXPR CTR CO41B1 Dow Corning Corp. SUBJECT: Call for papers, 1997 ACS Central Regional Meeting Call for Papers: A symposium titled Computational Tools for Todays Chemist will be held at 1997 ACS Central Regional meeting in Midland, Michigan during May 28 - 30, 1997. The topics include materials properties, drug design and method development using computational chemistry and molecular modeling tools. The organizers would like to focus on how the computational tools contribute to the successful applications in their research and development both in industries and academia. The due data for an abstract with 200 to 300 words in standard ACS abstract format is December 31, 1996. The organizers also need one or two invited speakers for this symposium, and welcome volunteers and suggestions about the possible candidate. Please send abstracts and questions regarding this session to: C. Peter Qian Process Engineering - CO41B1 Dow Corning Corporation Midland, MI 48686 usdccz73@ibmmail.com Tel: (517)496-6938 Fax (517)496-5121 C. Peter Qian NITC EXPR CTR, CO41B1, Dow Corning Corp. Midland, MI 48686-0994 usdccz73@ibmmail.com, Tel. (517)496-6938, Fax (517)496-5121 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Fri Nov 8 18:19:00 EST 1996 Date: Fri, 8 Nov 1996 15:22:03 -0700 From: 3rd 97.07.19 Canadian Comp. Chem. Conf. Message-Id: <199611082222.PAA09189@qc.chem.ualberta.ca> To: CHEMISTRY@infomeister.osc.edu Subject: CCL:3rd Canadian Computational Chemistry Conference 3rd Canadian Computational Chemistry Conference 1997 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ First Announcement The Third Canadian Computational Chemistry Conference will take place July 19-23, 1997 at the University of Alberta in Edmonton. The conference is held every three years and is devoted to the practical and applied aspects of computational chemistry. The conference will consist of invited lectures and of poster presentations, planned so as to allow ample time for discussions. The previous conferences were held in: 0. Saskatoon (1989) 1. Sherbrooke (1991) 2. Kingston (1994) Make sure to reserve time for the third conference in the series! Further information may be obtained by inquiring at: cccc@qc.chem.ualberta.ca For the Organizing Committee, Ken Edgecombe Mariusz Klobukowski [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemweb@ic.ac.uk Fri Oct 11 01:40:00 EDT 1996 Date: Fri, 11 Oct 1996 06:35:32 +0100 From: "U.C.L. - CICO/Chop (Prof. J.Ph.Soumillion)" To: Multiple recipients of list Subject: 97.07.24 Symp.Org.Reactivity, Louvain-la-Neuve ESOR-VI 6th European Symposium on Organic reactivity Louvain-la-Neuve 24 - 29 July 1997 _______________________________________First Circular The Catholic University of Louvain, located in the Belgian city of Louvain-la-Neuve, will host the next conference entitled "European Symposium on Organic Reactivity". This will be the sixth edition of a series of successful meetings held in Paris (1987), Padova (1989), Goteborg (1991), Newcastle-upon-Tyne (1993) and Santiago de Compostela (1995). The conference will be held during the period Thursday 24 to Tuesday 29 July 1997. The scientific sessions will start on Thursday afternoon and the meeting will end at lunchtime on Tuesday. Location ________ Louvain-la-Neuve is located about 30 km South of Brussels in the french-speaking part of Belgium. The city is connected with Brussels by rail and is readily accessible by road (Motorway E411) from everywhere in Europe. Brussels National Airport is linked to all major and most medium-size European cities. The Conference site will be part of the academic facilities of the Catholic University of Louvain (U.C.L.). This University was founded in the old Belgian city of Leuven in 1425 as one of the oldest universities in Europe. In the early 1970's, the french-speaking part of the University moved to a completely new city which was called Louvain-la-Neuve, on the territory of a town named Ottignies. The University population amounts to more than 20,000 students. Courses are organized in all disciplines of human knowledge by ten Faculties : Theology, Philosophy, Law, Economic and Social Sciences, Philology and Arts, Psychology and Educational Sciences, Sciences, Applied Sciences, Medicine and Agronomy. Scientific Programme ____________________ The meeting will be devoted to all aspects of physical organic chemistry. The conference programme will focus on three main topics : 1. Mechanisms and reactivity in organic, bioorganic and organometallic chemistry, including theoretical approaches 2. Photochemical and electron transfer activation processes 3. Molecular recognition and enzyme mechanism. The programme will include 12 plenary lectures, two parallel sessions with their own invited lectures. A limited number of oral presentations will be selected among the submitted contributions. Two separate poster sessions are planned on Friday afternoon and Monday afternoon with comfortable discussion times. Persons wishing to present an oral or poster contribution should submit a one-page abstract according to the format detailed below not later than February 15, 1997 and send it to Prof. M. Devillers ESOR-VI Conference Secretary Catholic University of Louvain Laboratory of Inorganic and Analytical Chemistry 1 place Louis Pasteur B-1348 Louvain-la-Neuve , Belgium Tel. : 32-10 47 28 27 Fax : 32-10 47 28 36 e-mail : devillers@inan.ucl.ac.be Plenary lectures ________________ Twelve recognized experts have already agreed to give Plenary Lectures on the following topics : V. Balzani,University of Bologna, Italy, Supramolecular photochemistry. S.J. Benkovic,The Pennsylvania State University, USA, Perspective on biocatalysis. F. Diederich,Swiss Federal Institute of Technology, Zurich, From supramolecular chemistry to medicinal chemistry. J.B. Engberts,University of Groningen, The Netherlands, Vesicles formed from synthetic amphiphiles. Fusogenic behavior and applications as drug carrier systems. J. Frechet,Cornell University, USA, Designing for novel macromolecular architectures:from concept to applications. B.Giese,University of Basel, Switzerland, Reactivity of DNA radicals. Y. Kishi,Harvard University, USA, Synthetic studies in the field of natural product chemistry. H. Mayr,Technische Hochschule Darmstadt, Germany, Linear free enthalpy relationship : a powerful tool for the design of organic or organometallic syntheses. R. Noyori,Nagoya University, Japan, Asymmetric hydrogenation : mechanistic aspects. M. Poliakoff,University of Nottingham, U.K., Intermediates in organometallic chemistry. P. von Rague Schleyer,University of Erlangen-Nuernberg, Germany, Organic reactivity and computational chemistry. I. Willner,The Hebrew University of Jerusalem, Israel, Electroenzymes, photoenzymes and command surfaces - Tailored assemblies for optobioelectronic devices. Abstracts _________ Full one-page abstracts will be reproduced directly from authors'original documents. They should be typed or printed in English using double line spacing on A4 formatted white paper. The whole of the abstract must be contained within a rectangle of size 242 x 165 mm. It will be reduced to 79%. The headings should be presented in the format given below, including the full line separating text and heading. References should be indicated within square brackets in the text and listed at the bottom of the abstract using standard Chemical Abstracts Source Service Index terminology followed by volume,(year within brackets) , first page. Example: DECOMPOSITION OF NITROSOUREAS IN THE PRESENCE OF DIFFERENT NUCLEOPHILES S. Amado*, A. Andrade, L. Garcia-Rio, J.R. Leis and A.M. Rios, Departamento de Quimica Fisica, Facultad de Quimica, Universidad de Santiago, 15706 Santiago de Compostela, Spain. The reactivity of different nucleophiles toward the ambident electrophile N-nitroso-N,N'-dimethylurea (NDMU) has been investigated. The experimental results... The Book of Abstracts including all lectures and oral or poster contributions will be handed out to all registered participants upon arrival. Social Events _____________ The provisional social programme for Conference participants includes the following events : Thursday : Welcome drink and get-together sandwich buffet at lunchtime Thursday evening : Concert Friday evening : Belgian Cheese and Beer party at the end of the poster session Sunday afternoon : Excursion Monday evening : Conference Dinner An Accompanying Persons' Programme will be arranged for the whole conference period. Further details will be included in the Second Circular. Registration fees _________________ -Normal pre-registration fee before March 31, 1997 BEF 10 000 Registration fee after March 31, 1997 BEF 12 500 -Students before March 31, 1997 BEF 5 000 after March 31, 1997 BEF 6 000 -Participants from Industry before March 31, 1997 BEF 15 000 after March 31, 1997 BEF 18 000 -Accompanying Persons BEF 2 000 Organizing Committees _____________________ Local Organizing committee -------------------------- Chairmen :Prof. J. Fastrez and Prof. L. Ghosez (U.C.L., Louvain-la-Neuve) Conference Secretary :Prof. M. Devillers (U.C.L., Louvain-la-Neuve) Members : Dr. O. B Nagy (U.C.L., Louvain-la-Neuve) Prof. P. De Clercq (R.U.G., Gent) Prof. F. De Schrijver (K.U.L., Leuven) Prof. L. Hevesi, (F.U.N.D.P., Namur) Prof. F. Kirsch-Demesmaeker (U.L.B., Brussels) Prof. A. Laschewsky (U.C.L., Louvain-la-Neuve) Prof. J. Marchand-Brynaert (U.C.L., Louvain-la-Neuve) Prof. J.-P. Soumillion (U.C.L., Louvain-la-Neuve) International Advisory Committee -------------------------------- Prof. P. Ahlberg (Chairman, Goteborg, Sweden) Dr. M. Eckert-Maksic (Zagreb, Croatia) Prof. J. Engberts (Groningen, Netherlands) Dr. R. Leis (Santiago de Compostela, Spain) Dr. H. Maskill (Newcastle-upon-Tyne, England) Prof. R. More O'Ferrall (Dublin, Ireland) Prof. P. Mueller (Geneve, Switzerland) Prof. M. Page (Huddersfield, England) Prof. Z. Rappoport (Jerusalem, Israel) Prof. M.-F. Ruasse (Paris, France) Prof. G. Scorrano (Padova, Italy) Prof. U. Siehl (Ulm, Germany) For further information, please refer to the Scientific Secretariat of the Conference : Prof. M. Devillers ESOR-VI Conference Secretary Catholic University of Louvain Laboratory of Inorganic and Analytical Chemistry 1 place Louis Pasteur B-1348 Louvain-la-Neuve , Belgium Tel. : 32-10 47 28 27 Fax : 32-10 47 28 36 e-mail : devillers@inan.ucl.ac.be or get a moment to see our page maintained by Claude Drossart at: http://www.chim.ucl.ac.be/CHIM/esor.html To receive the Second Circular/Application Form for this Symposium (January 1997), please print and fill in the following form, send it to the Conference Secretary ( or an Email with the same information). DO NOT SEND YOUR REPLY TO THE LIST ! _______________________________________________________________ Title : Prof. - Dr. - Mr. - Mrs. (circle when applicable) Name : ____________________________________________________________ First Name : ____________________________________________________________ Institution : ____________________________________________________________ Address : ____________________________________________________________ ____________________________________________________________ ____________________________________________________________ ____________________________________________________________ tel:_________________ fax:_____________________ e-mail:__________________________________________ I intend to present a short contribution preferably as oral presentation preferably as a poster I have no preference between oral and poster presentation [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] ==================================================================== Avec les meilleurs sentiments de Claude Drossart, Universite catholique de Louvain-CICO-Chop 1, place Pasteur, 1348-Louvain la Neuve (Wallonie-Belgique) tel: 32-10-472714/ fax: 32-10-473074 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] ==================================================================== Avec les meilleurs sentiments de Claude Drossart, Universite catholique de Louvain-CICO-Chop 1, place Pasteur, 1348-Louvain la Neuve (Wallonie-Belgique) tel: 32-10-472714/ fax: 32-10-473074 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From morganti@sc2a.unige.ch Thu Jul 25 03:19:00 EDT 1996 Date: Thu, 25 Jul 1996 09:19:05 +0200 (MET-DST) From: MORGANTINI Pierre-Yves Subject: 97.08.17 36th IUPAC CONGRESS August 1997 To: chemistry@ccl.osc.edu 36th IUPAC CONGRESS Organized by the New Swiss Chemical Society - "FRONTIERS IN CHEMISTRY, NEW PERSPECTIVES FOR THE 2000S" - Geneva, Switzerland, August 17-22, 1997 ____________________________________________________________________________ For more informations, please see our WWW pages at: http://www.unige.ch/sciences/chimie/IUPAC/IUPAC.html ____________________________________________________________________________ - INVITATION - On behalf of the New Swiss Chemical Society and the Organizing Committee, we cordially invite you to participate in the 36th IUPAC Congress to be held in Geneva, Switzerland, during the week Sunday, 17th August-Friday, 22nd August 1997. It is a great honor for us to host this prestigious Congress which was held only once before in Switzerland (Zurich, 1955). The Congress will provide a unique opportunity for academic and industrial chemists from around the world to exchange ideas, expertise and experience on topics related to the theme Frontiers in Chemistry, New Perspectives for the 2000s. The aim of the organizers is to bring together distinguished experts not only to present their work but to discuss the major scientific and technological challenges facing chemistry in the next millennium. The scientific program will consist of plenary lectures and five parallel streams of contributed lectures, each session beginning with a keynote lecture given by an acknowledged expert in the relevant field. In addition, ample time will be available for poster sessions. Geneva situated on the edge of the biggest lake in Europe, surrounded by a scenic countryside, and close to the snow-capped Mont Blanc range, offers many opportunities for excursions and recreation which will appeal to tourists of all ages. We extend a warm invitation to all scientists to participate in this Congress and we look forward to seeing you in Geneva in 1997 ! Professor Jacques Weber Chairman of the Organizing Committee of the 36th IUPAC Congress and Professor Alexander von Zelewsky President of the New Swiss Chemical Society - SCIENTIFIC PROGRAM - The conference program will include Plenary Lectures, Section Keynote Lectures, Invited and Contributed Oral Papers, and Poster Presentations. The Scientific Committee has selected the following interdisciplinary themes that will provide a framework for lectures and discussions: * Advanced Materials * Catalysis and Synthetic Methods * Molecular Properties and Reactions Pathways * Medicinal Chemistry and Combinatory Chemistry * Supramolecular Chemistry and Biomolecular Recognition * Advances in Computational Chemistry * Chemistry and Society These themes will be presented concurrently in five parallel sessions in the traditional fields of Organic Chemistry, Inorganic Chemistry, Physical and Technical Chemistry, Analytical Chemistry and Nanosciences, Chemistry and Biology. - GENERAL INFORMATION - * Date Sunday, August 17 to Friday, August 22, 1997 * Venue Centre International de Conferences de Geneve, 15-17, rue de Varembe, CH-1211 Geneve 20 * Language The official language of the conference will be English. No facilities for translation or interpretation will be available. * Exhibition An exhibition by scientific companies will be held in the Centre International de Conferences de Geneve, Geneva. * Accommodation and Social Events A choice of accommodation at various price categories will be available in Geneva and may be reserved at time of registration. A program form accompanying persons, together with pre-and post-conference tours will be organized. * Visa IUPAC sponsorship implies that entry visas will be granted to all bona fide chemists, provided application is made not less than three months in advance. If a visa is not granted one month before the meeting, the IUPAC Secretariat, c/o Bank Court Chambers 2, 3 Pound Way, Templars Square, Coweley, Oxford OX4 3YF, UK, should be notified without delay by the applicant. * Further information Further information will be sent in the Second Circular which may beobtained by writing to the conference secretariat: IUPAC c/o AKM Congress Service P.O. Box 37 CH-1218 Le Grand-Saconnex / GE, Switzerland Phone: ++41 22 / 761.16.61 Fax: ++41 22 / 761.16.62 - ADDRESSES - * Executive Secretariat 36th IUPAC'97 Prof. Jacques Weber Section de Chimie Universite de Geneve - Sciences II 30, quai E. Ansermet CH-1211 Geneve 4, Suisse Phone: ++41 22 / 702.65.30 Fax: ++41 22 / 702.65.18 E-mail: weber@sc2a.unige.ch * Administration Secretariat 36th IUPAC'97 c/o AKM Congress Service P.O. Box 37 CH-1218 Le Grand-Saconnex Phone: ++41 22 / 761.16.61 Fax: ++41 22 / 761.16.62 - IMPORTANT DATES - * Mailing Second Circular September 15, 1996 * Submission of abstracts February 28, 1997 * Notification of acceptance April 30, 1997 * Deadline early registration May 15, 1997 ____________________________________________________________________________ For more informations, please see our WWW pages at: http://www.unige.ch/sciences/chimie/IUPAC/IUPAC.html ____________________________________________________________________________ ******************************************************************************* * Pierre-Yves Morgantini * Phone (41-22) 702 65 24 (direct) * * Assistant Professor * (41-22) 702 61 11 * * University of Geneva * * * Department of Physical Chemistry * FAX (41-22) 702 65 18 * * 30, quai Ernest Ansermet * * * 1211 GENEVA 4 (Switzerland) * INTERNET morganti@sc2a.unige.ch * ******************************************************************************* [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Mon Sep 23 08:49:00 EDT 1996 Date: Mon, 23 Sep 96 7:52:14 EDT From: George R Famini To: chemistry@osc.edu cc: grfamini@cbdcom.apgea.army.mil Subject: 97.09.07 ACS Las Vegas American Chemical Society Computers in Chemistry Division Las Vegas Meeting, September 7-11, 1997 Program Chair: George R. Famini, U.S. Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, Aberdeen Proving Ground, MD 21010; Voice: (410)671-2552; Fax: (410)671-5373; email: grfamini@apgea.army.mil. Four (4) copies of 150-word abstract (Original on ACS Abstract Form) are due by April 19, 1997 to respective session or symposium chairperson. Computational Tools for Rational Drug Design - Dr. Abby Parrill, Chemistry Department, Artificial Intelligence in Chemistry Laboratory, The University of Arizona, email: abby@mercury.aichem.arizona.edu, and Dr. M. Rami Reddy, Gensia Inc., 9390 Towne Centre Drive, SanDiego, CA 92121; voice: (619)-622-3851; fax: (619)-622-4184; email: reddy@gensia.com Combined Quantum Mechanical/Molecular Mechanical Methods - Dr. Jiali Gao, Department of Chemistry, SUNY Buffalo, Buffalo, NY, email: jaili@tams.chem.buffalo.edu; Mark A. Thompson, Molecular Science Research Center,Pacific Northwest Laboratory, PO Box 999, Mail Stop K1-96 Richland, WA., 99352 , voice: 509-375-6734 FAX : 509-375-6631;email: d3f012@pnlg.pnl.gov Structure Based Drug Design: Chemistry and Biology - Dr. Tomi Sawyer, Parke Davis Pharmaceutical Research, 2800 Plymouth Rd., Ann Arbor, MI 48105, phone (313)998-2811; fax: (313)998-2782; email: sawhert@aa.wl.com. New Methods in Computational Chemistry - Dr. Herschel Weintraub, RW Johnson Co. 1000 Route 202,Raritan, NJ 08869; phone: (908)704-5835; fax: (908)725-4264; email: weintraubh@alloy.bitnet. Multidimensional Data Visualization - Dr. Frank K. Brown, Oxford Molecular Group, Chapel Hill, NC 27516; Voice: (919)-968-8815; Fax: (919)962-6401; email: fbrown@oxmol.com. Solvation Models: Applications and Theory - Dr. John McKelvey, Research Labs, Eastman-Kodak Co., Rochester, NY, 14650; Voice: (716)477-3335; email: mckelvey@Kodak.com. Internet for the Practicing Chemist - Dr. Jan Labonowski, Ohio Supercomputer Center, 1224 Kinnear Rd, Columbus, OH 43212; Phone: 614-292-9279; FAX: 614-292-7168; e-mail: jkl@osc.edu. Electrostatic Effects in Chemistry - Dr. Donald Truhlar, Department of Chemistry, University of Minnesota, Minneapolis, MN 55455; phone: (612)624- 7555; fax: (612)624-9390; email: mf12101@sc.msc.edu: Dr. Christopher Cramer, Department of Chemistry, University of Minnesota, Minneapolis, MN 55455; phone: (612) (612)624-0859; fax: (612)626-9390; email: cramer@maroon.tc.umn.edu. General Computational Chemistry - Poster and/or Oral Sessions and Electronic Posters- Dr. George R. Famini, US Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, APG, MD 21010; voice: 410)671-2552; Fax: (410)671-2014; email: grfamini@apgea.army.mil. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Thu Jun 27 07:04:00 EDT 1996 From: "Hellfried Schreiber" Date: Thu, 27 Jun 1996 12:10:28 -0600 X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: CHEMISTRY@infomeister.osc.edu Subject: 97.09.10 2nd Int Conf Molec Struct Biology ------------------ FIRST ANNOUNCEMENT ------------------ S E C O N D I N T E R N A T I O N A L C O N F E R E N C E O N M O L E C U L A R S T R U C T U R A L B I O L O Y >> I C M S B 97 << 10.-14. SEPTEMBER 1997 VIENNA, AUSTRIA The first ICMSB, organised by the Biophysical Chemistry subgroup of the Austrian Chemical Society (GOeCH), was held in Vienna in September 1995, and brought together a truly international group of scientists, from the fields of X-ray crystallography, NMR, molecular biology, structure prediction and computer modeling. The ICMSB97 will again bring together leading scientists from the wide range of topics that molecular structural biology encompasses, providing a stimulating forum for interaction and discussion between the different disciplines. The conference will take place in the beautiful central european city of Vienna.The unique blend of culture, history, and natural surroundings makes Vienna a very attractive conference location. The conference will take place from the evening of Wednesday 10. September to the afternoon of Sunday 14. Following the honorary lecture, which will be given by Dr. Max Perutz, on Wednesday evening, the next four days will include plenary lectures given by outstanding scientists from all over the world, plus short communications which will be selected from abstract submissions, and poster sessions. In addition, an entertainment and social programme will provide the participants with a taste of the cultural side of Vienna. Preliminary Programme: Session: Invited Speakers (preliminary): Structure and Prediction S. Benner, H. Michel, D. Moras, G. Rose, B. Rost, M. Sippl Macromolecular Interactions A. Frankel, O. Jardetzky, R. Rigler Catalysis and Drug Design R. Lerner, A. Wlodawer Folding R. Baldwin, K. Dill, F. Hartl, M. Karplus, P. Schuster ------------------------------------------------------------------------------- Participation Fees Early Fee Late Fee (before May 31. 1997) (after May 31. 1997) Regular....................5.000,- ATS...............5.600,- ATS GOeCH Member...............4.000,- ATS...............4.500,- ATS Student....................2.500,- ATS...............3.000,- ATS Accompanying person........1.000,- ATS...............1.500,- ATS The fee for regular participants, GOeCH members, and students, includes the full scientific programme, the Conference Proceedings (which will be published with an ISBN number), lunch from Thursday to Sunday, coffee breaks, and the entertainment programme. Accompanying persons attend only the entertainment programme. Deadlines Early Registration/Abstract Submission May 31. 1997 Please complete and return the attached Pre-Registration Form in order to receive the Second Announcement for ICMSB97, which contains the full scientific and social programmes, and all details necessary for attending the conference, including the procedure for submission of abstracts, and accommodation forms. Conference Secretariat: Biophysical Chemistry Subgroup Dr. Andreas Kungl Gesellschaft Oesterreichischer Chemiker Nibelungengasse 11, A-1010 Wien, Austria Tel. (+43) 1 587 42 49 Fax. (+43) 1 587 89 66 email: biophys@goech.co.at ------------------------------------------------------------------------------- PRE-REGISTRATION FORM Surname.............................First Name................................. Title............................... Dept./Institute................................................................ Street......................................................................... City/State..........................Country/Postcode........................... Tel.................................FAX........................................ E-mail......................................................................... Please circle the appropriate category: Regular / GOeCH Member / Student Do you intend to bring (an) accompanying person(s): Yes / No -------------------------------------------------------------------------------- -- +-----------------------------------------------------------------------------+ | | | Hellfried Schreiber, Ph.D. | | | +---------------------------------------+-------------------------------------+ | | | | Institute for Theoretical Chemistry | | | Theoretical Biochemistry Group | Mail: hs@mdy.univie.ac.at | | Waehrigerstrasse 17 | Voice: +43 1 40480 - 618 | | A-1090 Wien, Austria, Europe | FAX: +43 1 4028525 | | | | +-----------------------------------------------------------------------------+ [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From foton263@central.ntua.gr Mon Jul 22 15:15:00 EDT 1996 Date: Mon, 22 Jul 1996 22:13:24 +0300 Message-Id: <199607221913.WAA19578@central.ntua.gr> From: foton263@central.ntua.gr (foton263) To: chemistry@infomeister.osc.edu Subject: 97.10.05 VIII Int. Symp. on Magnesium VIII INTERNATIONAL SYMPOSIUM ON MAGNESIUM International Society for Magnesium Research (SDRM) Heraklion, Crete, Greece October 5-9, 1997 FIRST CIRCULAR Under the auspices of: National Technical University of Athens Ministry of Industry, Energy and Technology of Greece National Organization of Tourism of Greece President: Vice-Presidents: Theophanides T. Anastassopoulou J. Mountokalakis T. Honorary President: Honorary Vice- Presidents: Durlach J. Chhapparwal B. Classen H.G. Halpern M.J. Itokawa Y. National Organizing Committee: Theophanides T., chairman Anastassopoulou J., vice-chairman Mountokalakis T., vice-chairman Kirezoglou G. Adamopoulos G. Kritikos A. Elisaf M.S. Nastos A. Galeas Th. Sarros G. Local Organizing Committee: Theophanides T., chairman Anastassopoulou J, vice-chairman Mountokalakis T., vice-chairman Adamopoulos G. Nastou H. Fotopoulos N. Nastos A. Korbaki V. Peppas V. Kougionas V. Sarros G. International Scientific Board: (as of May 1996) Abdulla M. (Sweden) Leefmans J.A. (Mexico) Alouane I. (Tunisia) Rayssiguier Y. (France) Anastassopoulou J. (Greece) Reyes A.J. (Uruguay) Chhaparwal B. (India) Rijkers G.T. (Netherlands) Cittalini A. (Italy) Ryan M.P. (Ireland) De Leeuw I. (Belgium) Saito N. (Japan) Dhalla S. (Canada) Saris N.E. (Finland) Djurhuus S. (Denmark) Smetana R. (Austria) Escanero J. (Spain) Spatling L. (Germany) Halpern M.J. (Portugal) Stendig -Lindberg G. (Israel) Kiss S. (Hungary) Vink R.. (Australia) Kummerow F. (U.S.A.) Zeana C. (Romania) CORRESPONDENCE ADDRESS Mail to: Prof. Theophilos Theophanides National Technical University Chemical Engineering Department Radiation Chemistry and Biospectroscopy Zografou Campus Zografou 15 780, Athens, Greece Tel: +30-1-772 3133 / +30-1-772 3183, Fax: +30-1-772 3184 e-mail: theophan @ central . ntua . gr INVITATION The organizing Committee cordially invites you to participate in the 8th International Symposium on Magnesium which will be held at the Rinela Beach Hotel, Heraklion, Crete, Greece, on October 5-9, 1997. You will have the opportunity to present your most recent work, attend lectures describing the current state-of-the-art, discuss and exchange ideas with other scientists in a scenic environment by the Mediterranean sea. SCIENTIFIC PROGRAM The scientific program will include invited lectures, voluntary oral presentations, and posters. The abstracts of all contributions will be published in the Book of Abstracts as a supplement to Magnesium Research by John Libbey (England), and will be available at the Registration Desk. Mini symposia for specialized topics could also be organized covering mostly Plenary Lectures SCOPE OF THE SYMPOSIUM The scope of the Symposium is to cover all aspects of Magnesium Research. 1. BASIC SUBJECTS Theoretical Aspects: -Formal theoretical models in Mg Research -Mathematical and non-mathematical modeling Biological Aspects -Mg-drug interactions and molecular design -Mg hydration studies -Mg heating in solution -Mg solubility, solvent effects, anion effects -Mg in health, Mg and sports -Biology -Chemistry (fundamental, bioinorganic, organic, ,analytical) -Physical Chemistry - Pharmacology, Physiology (in vitro, in vivo) -Toxicology -Analytical methods 2. APPLIED TOPICS Agronomical Aspects: -Agricultural processes -Breeding -Food processes (nutrition), cereals Clinical Aspects: - Allergy, Cardiology, Dermatology, Diabetes, Diabetelogy, Endocrinology, Gastroenterology, Hepatology, Immunology, Medicine, Nutrition, Obstetrics, Oncology, Ophtalmology, Pediatrics, Psychiatry, Sports, Surgery. -Mg deficiency in internal medicine (therapeutic uses) -Mg-water-drug interactions -Neurobiology-psychiatry -Metabolism Contributions dealing with mathematical models and aspects including sample size calculations and structural aspects on magnesium salts and the structure of water in the presence of Mg-salts are especially welcome. GENERAL INFORMATION The official language of the Symposium will be English. SOCIAL PROGRAM A social program, including the get together mixer and sight-seeing tours to Crete and other archeological sites in the surroundings, will be arranged for all participants and accompanying guests. There is also possibility to arrange pre- and post-Symposium tours to mainland Greece and to the Greek Islands. Details will be given in the Second Circular. HOW TO COME TO THE SYMPOSIUM The Rinela Beach Hotel is situated 15 km from the airport of Heraklion Crete, Greece. It is located on a sandy beach on the coast of Kokkini Hani with Aegean sea architecture and it reminds the ancient Theatre of Epidaurus. ACCOMMODATION Accommodation will be available at the Rinela Beach Hotel. Prices will include breakfast and half pension and will be given in Second Circular. PRELIMINARY REGISTRATION All those willing to receive the Second Circular are requested to complete the attached preliminary registration form and mail it to us before October 30, 1996. The Second Circular, which will include the call for papers, the list of titles of Invited lectures, details on travelling, social events and the program for accompanying guests, will be released in January 1997. REGISTRATION FEES Full participants: 100.000DRA (1US$=246DRA) Stud+ents: 35.000DRA Accompanying persons: 50.000DRA Registration at the Conference: 125.000 DRA DEADLINES Preliminary Registration: May 31, 1997 (100.00 DRA) Second Circular: January 31, 1997 Submission of Abstracts: May 31, 1997 CORRESPONDENCE ADDRESS Prof. Theophilos Theophanides National Technical University Chemical Engineering Department Radiation Chemistry and Biospectroscopy Zografou Campus Zografou 15 780, Athens, Greece Tel: +30-1-772 3133 / +30-1-772 3183, Fax: +30-1-772 3184 e-mail: theophan@central.ntua.gr ------------------------------------------------------------------------ - National Technical University of Athens Radiation Chemistry & Biospectroscopy Heraklion, Crete, Greece October 5-9, 1997 FIRST CIRCULAR VIII INTERNATIONAL SYMPOSIUM ON MAGNESIUM Heraklion, Crete, Greece October 5-9, 1997 VIII MAGNESIUM INTERNATIONAL SYMPOSIUM PRE - REGISTRATION FORM Surname_______________________First & Middle names_________________ Title: Prof/Dr/Mrs/Mr Mailing Address____________________________________________________ ___________________________________________________________________ Postal Code____________City________________ Country________________ Tel._______________Fax________________ E-mail______________________ I intend to submit a paper Yes( ) No( ) Topic: ________________ I will be probably accompanied by ____person(s) Book me for ____ nights ___________________________________________________________________ Please complete and return this form, before October 31, 1996, if you want to receive the Second Circular. CORRESPONDENCE ADDRESS VIII MAGNESIUM INTERNATIONAL SYMPOSIUM Prof. Theophilos THEOPHANIDES NATIONAL TECHNICAL UNIVERSITY OF ATHENS CHEMICAL ENGINEERING DEPARTMENT Radiation Chemistry & Biospectroscopy, Zografou Campus Zografou 15780, ATHENS, GREECE Tel: +30-1-772 3133 / +30-1-772 3183, Fax: +30-1-772 3184 e-mail: theophan@central.ntua.gr ------------------------------------------------------------------------ [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From jrg@chem.duke.edu Tue Jul 23 10:25:00 EDT 1996 Date: Tue, 23 Jul 1996 10:23:31 -0400 (EDT) From: Juvencio Robles To: "'Computational Chemistry'" Subject: 97.11.15 final program for CANCUN 97 symposium on Comp chem --> education Dear CCL'ers Here is the final program and description of the Symposium 544: "New Trends in Atomic and Molecular Structure Teaching" which is to be held during the Fifth Chemical Congress of North America We hope many of you would be interested to attend and to send contributions. > ************************************** > > Fifth Chemical Congress of North America. > > Cancun, MEXICO. (November 11-15, 1997) > > Symposium 544: "New Trends in Atomic and Molecular Structure Teaching" > > Organizers: Juvencio Robles (University of Guanajuato) and Weitao > Yang (Duke University). > > ************************************** > > Description and Justification: > > Visualization of atomic and molecular structures, along with > associated structure-reactivity relationships and the microscopic para- > meters that describe them are important topics of modern research, but > could be incorporated to some extent in both undergraduate and graduate > chemistry curricula. Recent developments in theory, hardware and > molecular modelling software enable students to acquire clearer understan- > ding of relationships between conformation, structure, energetics, and > many other aspects of modern chemistry education. > This symposium attempts to make a bridge between important recent > research developments in this field and potential opportunities to > improve teaching of some difficult subject areas in chemistry. > > SCOPE: > > The scope of this symposium will cover these areas: > > 1) Computational Chemistry and related software/hardware for atomic > and molecular structure education. > > 2) New theoretical concepts that provide insight in the teaching of > this field. This includes quantum chemistry and Density functional theory > related concepts (such as electronegativities, HSAB principle, hardness, > fukui functions, action principle), molecular electrostatic > potentials, etc. > > 3) Models and analogies useful to teach difficult concepts in this field. > > > CONFIRMED SPEAKERS AND THEIR TENTATIVE TOPICS > > The following speakers, from the three countries, have accepted our > invitation to participate at this symposium > > > USA: > > 1) Scott Zimmermann (Brigham Young University) "Molecular modelling in > Biochemistry". > > 2) Alex Tropsha (UNC-Chapel Hill) "Integration of formal training and > research in molecular modelling curriculum". > > 3) Warren Hehre (Wavefunction, Inc.) "Practical electronic structure > methods". > > 4) Chengteh Lee (Cray Research) "Molecular design of water structure". > > 5) Aileen Alvarado-Swaisgood (Biosym/MSI) "Recent successes in the > integration of computational chemistry software into the curriculum > of academic institutions worldwide". 6) Lee Bartolotti (North Carolina Super Computing Center) "Density-Functional Theory: A Tool for Researchers and Educators." > MEXICO: > 7) J.L. Gazquez (Univ. Autonoma Metropolitana) "Hard and Soft Acids > and Bases". > > 8) Alberto Vela (Univ. Autonoma Metropolitana) "Symbolic Mathematics in > the quantum chemistry classroom: The UAM-I experience". > > 9) Plinio Sosa (Univ. Nac. Autonoma de Mexico) "Atomic and Molecular > structure teaching at the high school level". > > 10) Gerardo Cisneros (Cray Research de Mexico) "Symmetry eigenfunction > tools for research and training". > > > CANADA: > > 11) Richard Bader (McMaster University) "Relating chemistry to > quantum mechanics using the electron and current densities and the > action principle". > > ******************************************* > > Sessions chairmen: > > 1) Robert G. Parr (University of North Carolina -Chapel Hill) > 2) Weitao Yang (Duke Uiversity) > 3) Juvencio Robles (University of Guanajuato). > Temporary address until July 31,1996: ---------------------------------------------------------------- Juvencio Robles TEL: (919)660-1529 Visiting Professor FAX: (919)660-1605 Department of Chemistry EMAIL: jrg@chem.duke.edu Duke University Box 90346 Durham, North Carolina 27708-0346 USA ---------------------------------------------------------------- Permanent address: **************************************************************** Dr. Juvencio Robles |e-mail: roblesj@quijote.ugto.mx Profesor de Quimica | Facultad de Quimica, | Universidad de Guanajuato, |phone: +(52-473) 26885 Noria Alta s/n | Guanajuato, Gto. 36050 |fax: +(52-473) 24250 MEXICO. | **************************************************************** [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Fri Oct 11 02:35:00 EDT 1996 Date: Thu, 10 Oct 1996 18:24:59 +0500 From: gadre@unipune.ernet.in (Faculty) Message-Id: <9610102324.AA01028@unipune.ernet.in> To: CHEMISTRY@infomeister.osc.edu Subject: 98.01.05 XII Int. Conf. Comp. in Chem. Res. and Educ. ICCCRE XII First Announcement (MARK YOUR CALENDARS) ******** JANUARY 1998 *********** The Twelfth International Conference on Computers in Chemical Research and Education (ICCCRE XII) will be held at the University of Poona in Pune, India, in the week of 5-10 January 1998. Pune is one of the premier centers of learning in India, located about 100 miles south of Mumbai (Bombay). The purpose of the ICCCRE to present a sweeping and state-of-the-art description and critical examination of the applications of computers in chemistry presented by outstanding experts drawn from all over the world. The program will be organized such that all interested parties can experience a broad range of topics. There will be ample opportunities for small group and one-on-one discussions. In particular, it is our endeavour that the program will especially cater to the needs of junior faculty, researchers, and students who are just statring out in the field. In addition, those based in other disciplines, whose work overlaps with computers applied in chemistry, will be exposed to authoritative treatments of computers in chemistry and related disciplines. Tentatively, the technical program will focus on the following topics : (1) Computers in Chemical Education (2) Electronic Journals, Publishing and Conferencing (3) Artificial Intelligence, Chemometrics, Neural Networks and their Chemical Application. (4) Molecular Modeling, Quantitative Structure-Activity Relationship(QSAR). (5) Semi-Empirical and ab initio Quantum Chemistry, Density Functional Methods. (6) New Algorithms and Techniques in Computational Chemistry Under consideration is the possibility of pre-conference sharing of invited/contributed papers via electronic conferencing (a new feature of the ICCCRE). Given the rich and varied history and cultural attractions of India, the organizers hope to arrange pre-and/or post-conference excursions of varying duration. Programmatic suggestions and nominations for speakers are encouraged and are indeed very welcome. Please send your comments and/or let us know whether you would like to have your name and address added to the distribution list for further information via nay of the following channels : (1) Official Mailing Address : ICCCRE XII c/o Professor Shridhar R. Gadre Department of Chemistry University of Pune Pune - 411 007. INDIA e-mail : gadre@unipune.ernet.in phone : 91-212-351728 (2) World Wide Web Site (with form facility) http :// stu.Beloit. edu/chemistry/ICCCRE (3) Facilitators working with Professor S.R. Gadre : Professor Peter Lykos Professor Rama Viswanathan Illinois Inst. of Tech Beloit College Chicago, IL 60616. U.S.A. Beloit, WI 53511. U.S.A. 1-312-567 3430 1-608-363-2273 lykos@charlie.cns.iit.edu ramav@beloit.edu PLEASE HELP US TO PUBLICIZE ICCCRE XII BY FORWARDING AND/OR POSTING THIS ANNOUNCEMENT ON BULLETIN BOARDS, L-SERVS, WWW SITES. NEWSLETTERS, SOCIETY PUBLICATIONS AND CALENDARS AND YOUR OWN DISTRIBUTION LISTS. THANK YOU FOR YOUR INTEREST, HELP, AND COOPERATION. Professor Shridhar R. Gadre Department of Chemistry University of Pune Pune, INDIA. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Mon Sep 23 08:49:00 EDT 1996 Date: Mon, 23 Sep 96 7:52:14 EDT From: George R Famini To: chemistry@osc.edu cc: grfamini@cbdcom.apgea.army.mil Subject: 98.03.29 ACS Dallas American Chemical Society Computers in Chemistry Division Dallas Meeting, March 29 - April 2, 1998 Program Chair: George R. Famini, U.S. Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, Aberdeen Proving Ground, MD 21010; Voice: (410)671-2552; Fax: (410)671-5373; email: grfamini@apgea.army.mil. Four (4) copies of 150-word abstract (Original on ACS Abstract Form) are due by October 20, 1997 to respective session or symposium chairperson. Computational Reaction Mechanisms - Dr. Timothy Clark, Chemie-Centrum des Institus fur Organische Chemie, Friedrich-Alesander-UniversitaetErlhangen- Nuernberg, Naegelsbachstrasse 25, D-91052 Erlangen, GERMANY; phone: +49-9131-852948; fax: +49-9131- 856565; email: clark@organik.uni-erlangen.de. Compuational Chemisty on Organophosphorus Compounds - Dr. William E. White, U.S. Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, Aberdeen Proving Ground, MD 21010; Voice: (410)671-3058; Fax: (410)671-1912; email: wewhite@apgea.army.mil. QSAR and Related Techniques - Dr. Curt Breneman,Department of Chemistry, Rensellaer Polytechnic University, Cogswell Lab, 110 8th St, Troy, NY, phone: (518)276-2678; fax: )518)276-4045; email: brenec@rpi.edu. Activity Prediction and Database Searching: A Synergistic Approach - Dr. Ajay Shah, Biosym Corporation, 9685, Scranton Road, San Diego, CA 92121- 3752 ; fax: (619) 458-0136; email: avs@biosym.com. Computational Methods in Catalysis - Dr. Donald Truhlar, Department of Chemistry, University of Minnesota, Minneapolis, MN 55455; phone: (612)624- 7555; fax: (612)624-9390; email: mf12101@sc.msc.edu Diverse Perspectives in Chemical Diversity - Dr. Robert Pearlman, College of Pharmacy, University of Texas, Austin, Texas 78712, voice: 512-471-3383, FAX: 512-471-7474, email: pearlman@vax.phr.utexas.edu. Three Dimensional Descriptors - Dr. James Devillers, Centre de Traitement de lInformation Sciengifique, 21 rue de la Banniere, 69003 Lyon, FRANCE, phone: 33-78-62- 84-99, fax: 33-78-62-99-12. Linear Scaling Quantum Mechnical Methods - Dr. Kenneth M. Merz Jr., Associate Professor of Chemistry, 152 Davey Laboratory, Department of Chemistry, The Pennsylvania State University, University Park, Pennsylvania 16802: Phone: (814) 865-3623; Fax: (814) 863-8403 Email: merz@retina.chem.psu.edu Laboratory Automation and Instrumentation - Dr. Karen Rappaport, Hoechst-Celanese, 86 Morris Ave, Summitt, NJ 07901; voice: (908)522-7868; fax: (908)522- 3913; email: kdr1@sumhcc1.hcc.com. General Computational Chemistry - Poster and/or Oral Sessions - Dr. George R. Famini, US Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, APG, MD 21010; voice: 410)671- 2552; Fax: (410)671-2014; email: grfamini@apgea.army.mil. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Mon Sep 23 08:49:00 EDT 1996 Date: Mon, 23 Sep 96 7:52:14 EDT From: George R Famini To: chemistry@osc.edu cc: grfamini@cbdcom.apgea.army.mil Subject: 98.08.23 ACS Boston American Chemical Society Computers in Chemistry Division Boston Meeting, 23-27 August, 1998 Program Chair: George R. Famini, U.S. Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, Aberdeen Proving Ground, MD 21010; Voice: (410)671-2552; Fax: (410)671-5373; email: grfamini@apgea.army.mil. Four (4) copies of 150-word abstract (Original on ACS Abstract Form) are due by April 19, 1998 to respective session or symposium chairpersons. De Novo Drug Design - Dr. Mark A. Murcko, Vertex Pharmaceuticals Inc., 40 Alston St., Cambridge, MA 02139; voice: 617-576-3111; fax: 617-576-2109; email: markm@portal.vpharm.com. Computational Chemistry and Transition Metals - Dr. Michelle Francl, Department of Chemistry, Bryn Mawr University. Computational Chemistry and the Classroom - Dr. Jeffry D. Madura, Department of Chemistry, University of South Alabama, Mobile, AL 36688; Phone: (334) 460-7430; FAX: (334) 460-7359; e-mail: jmadura@jaguar1.usouthal.edu Molecular Mechanics Parameters and Parameterization - Dr. Thomas Halgren, Merck and Co. Molecular Simulations with Extended Lagrangians - Dr. Joel S. Bader,CuraGen Corp., 322 E. Main St.,Branford, CT 06405,voice: (203)481- 104x236; fax: (203)481-1106;email: jsbader@curagen.com; Dr. Steven Rick, National Cancer Institute, Bldg 430, Frederick, MD. 21702-1201, voice: (301) 846-5549; fax: (301) 846-5762; email: rick@ncifcrf.gov. Combinatorial Chemistry - Dr. David Spellmeyer, Chiron Corporation, Emeryville, CA 94608; voice: (510)601-3313; fax: (510)601-3360; email: davids@chiremv.chiron.co Building the Bridge Between Computational Chemistry and Process Modeling - Dr. Rick Ross, PPG Industries, P.O. Box 9, Allison Park, PA 15101; Voice (412)492-5359; email: rickr@ppg.scripps.edu. General Computational Chemistry - Poster and/or Oral Sessions - Dr. George R. Famini, US Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, APG, MD 21010; voice: (410)671-2552; Fax: (410)671-5373; email: grfamini@apgea.army.mil.