From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.10.06 Molecular Graphics and Animation Workshop Date: Oct. 6-7, 1994 http://www.tc.cornell.edu/Events ***************************************************************** Workshop #2: Molecular Graphics and Animation Workshop October 6-7, 1994 ***************************************************************** This event covers the basic principles of Molecular Graphics using the IBM Visualization Data Explorer (DX) software in combination with a publicly-available chemistry module suite (CM) written at the Theory Center. Although some previous DX experience is desirable, a SHORT introduction to DX will be included with the workshop. The workshop will cover the theory and use of the basic molecular graphics constructs such as space-filling and stick models, ribbon representations and molecular surfaces. Visualization of Electrostatic fields, quantum mechanics and dynamics may also be covered. Little or no previous chemistry or computer graphics training is assumed. Good video animation practices will be discussed. Participants will have access to RS6000 workstations running the latest version of DX (2.1) and have the opportunity to create an animated video or MPEG movie if time permits. The use of the commercial package RenderMan in conjunction with DX will also be discussed. Additional advanced topics including virtual reality, module writing and parallelism may be included if there is sufficient interest. Participants are encouraged to bring their own data sets. Consulting staff will be available to assist researchers in their visualization projects. *********************************************************************** REGISTRATION *********************************************************************** Participants must have prior experience with the UNIX operating system. The workshops will be held in the training facility on the fourth floor of the Engineering and Theory Center Building on Hoy Road on the Cornell University campus in Ithaca, New York. Applicants are invited to attend either workshop or both. To Apply Due to restricted space, registration for this workshop is limited. PREFERENCE WILL BE GIVEN TO RESEARCHERS WHO ALREADY HAVE AN ALLOCATION FOR CORNELL THEORY CENTER RESOURCES. The completed application form, along with payment, must be received by August 31, 1994. Applications will be accepted after this date if openings still remain. The workshop fee includes all workshop materials. Local participants may charge the registration fee to the appropriate Cornell University account number. Applications which do not include payment cannot be accepted. Payment checks will be returned promptly to applicants not accepted due to over-enrollment. Applicants should receive notification by September 7, 1994. REGISTRATION FORM Payment scale, per workshop, payable to Cornell University: Academic participants: $60 Corporate Research Institute members: $300 Please check the following: ____ I will attend workshop #1 Scientific Visualization using IBM Data Explorer October 4-5, 1994 payment _______________ ____ I will attend workshop #2 Molecular Graphics and Animation October 6-7, 1994 payment _______________ TOTAL _______________ (must be received by August 31, 1994!) Name __ Institution __ Address __ Telephone __ Fax __ Preferred electronic mail address __ Do you have a current Theory Center account: __no __yes (if yes, who is the Principal Investigator?) (e.g., RS/6000 Cluster, etc.) Do you have a pending allocation request: __no __yes *Social Security Number: __ (required to set up 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. List special needs: __ (e.g., mobility impaired) Account number to charge: __ (Cornell applicants only) Academic discipline __ (e.g., mathematical sciences, biological sciences, geosciences, chemical engineering) Please describe your graphics needs, objective for this workshop, and specific research projects you will be using Data Explorer for, if any. Status (check all that apply): Academic __ Undergraduate Student __ Graduate Student __ Post-doctoral __ Faculty __ Smart Node Consultant __ Smart Node Advisor __ Other (explain): __ Corporate/Commercial Research staff __ Other (explain) __ Name of Firm: __ Please indicate which of the following best describes you (optional): African American __ Caucasian __ Asian American __ Hispanic American __ Native American or Alaskan Native __ Other (please specify) __ This application form and payment must be received by August 31, 1994. Send to: Jeanne Butler Cornell Theory Center 427 Engineering and Theory Center Building Ithaca, NY 14853-3801 (607) 254-8813 jeanne@tc.cornell.edu Accommodations Blocks of rooms will be held at the hotel listed below until dates specified. Attendees are responsible for their own reservations and meals. Paid parking is available on campus, but walking or use of the shuttle or bus service, where available, is recommended. Sheraton Inn One Sheraton Drive, Ithaca 607/257-2000 FAX: 607/257-3998 Rates start at $65 per night Release date: September 12, 1994 Other nearby hotels, blocks are NOT reserved at these: Statler Hotel Cornell University Campus 607/257-2500 Best Western University Inn East Hill Plaza, Rt. 393 and Judd Falls Road, Ithaca 607/272-6100 FAX: 607/272-1518 All trade names referenced are trademarks or registered trademarks of their respective companies. ---Administrivia: This message is automatically appended by the mail exploder: CHEMISTRY@ccl.net -- everyone | CHEMISTRY-REQUEST@ccl.net -- coordinator MAILSERV@ccl.net: HELP CHEMISTRY | Gopher: www.ccl.net 73 Anon. ftp www.ccl.net | CHEMISTRY-SEARCH@ccl.net -- archive search http://www.ccl.net/chemistry.html | for info send: HELP SEARCH to MAILSERV ***************************************************************** [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.10.06 High Performance Simulation in Combustion and Environment Date: Oct. 6-7, 1994 Combustion, Environment, and Heating Technology -- The Role of High Performance Simulation Ohio Supercomputer Center Columbus, Ohio - A meeting sponsored by the IEEE Computer Society (Scientific Supercomputing Subcommittee) and the Society of Industrial and Applied Mathematics (SIAM) Activity Group on Supercomputing. CALL FOR PAPERS In light of the emerging advances in combustion technology and its benefit to United States industry and science, the Program for Computational Reactive Mechanics (PCRM) at the Ohio Supercomputer Center has organized this meeting in Columbus, Ohio, on October 6- 7, 1994. Nationally recognized participants from academia, industry, and national laboratories will report on the state of the art in combustion technology, heating equipment technology, environmental impact of combustion, and advances in high performance computing. The participants will share ideas and explore the role of high performance simulation to advance the technology for combustion, environment, and heating. +++ A Preliminary Program +++ Topics for the meeting include but not limited to: -- High Performance Computing -- Computing Reactive Flows on High Performance Computers -- Computing Combustion Kinetics on High Performance Computers -- Computing Energy Transport on High Performance Computers -- High Performance Simulations for Heating Equipments (Furnaces) -- New Combustion Technologies -- Two sessions for contributed presentations in oral and poster format. +++ A partial list of invited speakers: 1. Dr. Martha A. Krebs, Director, Office of Energy Research 2. C. W. Garret, DOE Fossil Energy 3. Don Hardesty, Sandia Combustion Lab 4. L.A. Ruth, Pittsburgh Energy Technology Center 5. Tom O' Brien, Morgantown Energy Technology Center 6. P. J. Smith, U of Utah 7. R.H Essenhigh, The Ohio State University 8. C.W. Westbrook, Lawrence Livermore National Lab 9. Bernie Alder, Lawrence Livermore National Lab 10. Dr. W.A. Fiveland, Babcock & Wilcox 11. Software Vendors for Reactive Mechanics (Exhibition) Selected papers will be considered for publication in The Journal of Supercomputing. Abstracts and highlights of presentations will be available, in both hardcopy and electronic versions, to attendees and the combustion community. The Ohio Supercomputer Center will archive the proceedings on its information server for easy electronic retrieval from around the globe. Announcements of this meeting and its results will be posted to appropriate news groups and organizations. +++ Who should attend and participate: Combustion scientists and engineers, computational and computer scientists, environmentalists, managers and R&D personnel in the industry and government, and faculty, researchers, and students from academia who are interested in high performance simulations of reactive processes. +++ Background Industrial productivity and product quality of our nation rely upon available clean energy. Combustion provides 91 percent of the useful energy and we use 75 percent of the energy for heating operations in industry. Pollutants from combustion are responsible for a major portion of environmentally deleterious atmospheric compounds in the form of NOx, SOx, COx, soot, and other incombustible metallic and non-metallic compounds. U.S. industries need to place a high priority on energy use efficiency, productivity, and product quality. Incorporating new designs and technologies, or commercial scale retrofits requires detailed and comprehensive performance analyses of new technologies. High performance computing simulations with mega- and teraflops computing will be useful in evaluating the impact of new designs of combustion and heating equipment on productivity and the environment. Successful computer modeling on smaller computing architectures has paved the way for these applications to progress to supercomputing environments. High performance computing will afford detailed and comprehensive analyses for industry to make the decisions for new technologies. +++ How to Contribute: Contributed presentations in poster format are invited in areas consistent with the conference theme. A 1-page abstract typed single-spaced on 8-1/2" x 11" bond paper must be submitted, including title of presentation, author(s) names and affiliations, postal and e-mail addresses, telephone and fax numbers. In a poster format, presentation materials are displayed using 8-1/2" x 11" sheets mounted on a standard poster board (22" x 28"). Poster boards will be available at the conference. +++ Electronic Mail Response and Submission: If you prefer, you may respond to this call for papers and/or submit your one-page abstract by electronic mail to "pcrm@ccl.net". An ASCII version of the reply card is included in this message, available by anonymous ftp from "ftp.ccl.net" in the directory "/pub/pcrm", or through the PCRM Mosaic Server (URL: http://www.ccl.net/pcrm.html). You may submit abstracts in hard copy if you wish. Mail it to: PCRM Attention Cheryl Johnson, Conference Coordinator Ohio Supercomputer Center 1224 Kinnear Road Columbus, OH 43212-1163. You may also fax your submission to (614) 292-7168, attention Cheryl Johnson, Conference Coordinator. +++ TIMELINE: July 31, 1994: Deadline for Abstract submission August 1, 1994: Conference Registration Materials available August 31, 1994: Abstract Selection Completed September 23, 1994: Early Registration Deadline October 6-7, 1994: Conference in Columbus, Ohio, on the campus of The Ohio State University For up-to-date information for all of PCRM's upcoming conference information, point your Mosaic client to: http://www.ccl.net/pcrm.html. To call for information: Dr. Moti Mittal, 614-292-9248 ######################################################## RESPONSE FORM ######################################################## ++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Combustion, Environment, and Heating Technology -- The Role of High Performance Simulation October 6-7, 1994 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++ _____ I am interested in giving a contributed presentation. Enclosed is a one-page abstract. The enclosed abstract relates to this topic: ______________________________ _____ I am interested in attending the conference. Please send registration materials when available. Last Name:____________________________________________ First Name/Middle Initial:____________________________ Title:________________________________________________ Organization:_________________________________________ Department:___________________________________________ Address:______________________________________________ City:_________________________________________________ State:________________________________________________ Zip:_______________________ Telephone:_________________ Fax:_______________________ e-mail:_______________________________________________ ######################################################## return to: pcrm@ccl.net Cheryl Johnson, Conference Coordinator 614-292-9248 614-292-7168 - fax cjohnson@ccl.net [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.10.17 Scientific Visualization with AVS Date: Oct. 17 - 21, 1994 Scientific Visualization Training for Professionals in Research and Industry ********************************************************************** Visualizing Your Data with AVS.....................October 17-18, 1994 Writing AVS Modules................................October 19-20, 1994 Visualizing Chemistry Using AVS.......................October 21, 1994 ********************************************************************** Visualizing Your Data with AVS October 17-18, 1994 The course is an introduction to visualization and the Application Visualization System (AVS). As such, no prior experience with either will be expected. However, basic experience with UNIX(TM) and X Windows(TM) will be necessary. The course goal is to teach researchers how to visualize their own data using AVS. Attendees are welcome to bring their own data sets to the course so that they can leave with an AVS visualization of their own work. Bringing your own data is recommended, but not required, as there will be example datasets to work with. Guidelines for bringing your data will be provided to registered attendees. The course will include laboratory exercises on the material presented during the lectures, along with an optional extended laboratory each day from 5-7p.m., during which you can work on your own visualization. ************************************************************************ Writing AVS Modules October 19-20, 1994 This course is an intermediate/advanced level course that provides all the knowledge necessary to create your own customized AVS modules. Students should have taken the "Visualizing Your Data with AVS" course (see above) or have the equivalent experience. Students should also have a working knowledge of either C or FORTRAN, although C is preferred. Basic experience with UNIX(TM) and X Windows(TM) is necessary. The course includes laboratory exercises on the material presented during the lectures, along with an optional extended laboratory each day from 5-7p.m., during which you can work on your own visualization. ************************************************************************ Visualizing Chemistry Using AVS October 21, 1994 This course focuses on the application of AVS to computational chemistry research. The course goal is to teach researchers how to generate input deck for, display and analyze data from computational chemistry programs such as Gaussian, MOPAC and DMol, using available AVS modules such as Chemistry Viewer, and NCSC Chemistry Modules. Students should have taken the "Visualizing Your Data with AVS" course (see above) or have the equivalent experience. The course includes laboratory exercises on the material presented during the lectures, along with an optional extended laboratory each day from 5-7p.m., during which you can work on your own visualization. ************************************************************************** REGISTRATION For further registration information or registration confirmation, contact the Training Registrar through e-mail to registrar@mcnc.org or by calling 919-248-1133. Please fill out a separate form for each attendee. Registration is first-come-first-served based upon receipt of payment and this completed form. Attendance will be limited to 15 due to the number of machines available in the training lab (one per student). Cancellations must be made at least two weeks prior to course starting date to receive a refund. Lunch and refreshments will be provided. *************************************************************************** REGISTRATION FORM ATTENDEE INFORMATION NAME: ORGANIZATION: STREET: CITY: STATE: ZIP: TELEPHONE: FAX: EMAIL: DIETARY REQUIREMENTS: I would like to attend the followin courses (please circle or underscore applicable prices based on company type listed below): A B C D Visualizing Your Data w/AVS October 17-18, 1994 $500 $600 $600 $700 Writing AVS Modules October 19-20, 1994 $500 $600 $600 $700 Visualizing Chemistry Using AVS October 21, 1994 $250 $300 $300 $350 Type of company: A= MCNC Partner* and Government or Nonprofit Organization B= MCNC Partner* and For-Profit Company C= Nonpartner and Government or Nonprofit Organization D= Nonpartner and For-Profit Company * Attendees employed and enrolled by a company having a partnership affiliation agreement with MCNC. This includes sponsors of the IAC, Supercomputing Collaborative Research Partnerships, and MCNC affiliated companies. PAYMENT METHOD: _____ Check or Money Order (make payable to MCNC) _____ Purchase Order (Please attach) MAIL COMPLETED FORM TO: MCNC - AVS Course Registration Attn: Training Registrar P.O. Box 12889 3021 Cornwallis Road Research Triangle Park, NC 27709-2889 OR FAX THE COMPLETED FORM TO THE Training Registrar at 919-248-1101 ************************************************************************ HOTEL INFORMATION Students are responsible for making their own hotel reservations. Recommended area hotels are listed below. For additional information or assistance, contact the course registrar at 919-248-1133 . All of the following hotels provide complimentary shuttle service to and from the RDU airport and to and from MCNC. In addition each hotel has dining facilities. A.Best Western/Crown Park 919-941-6066 4620 Miami Blvd. Exit 281 off I-40 Corporate Rate: $81.00-89.00/night Government Rate: $70.00 Facilities: Outdoor pool, sauna, whirlpool, health club B.Guest Quarters 919-361-4660 2515 Meridian Parkway- off Hwy 55 Corporate Rate: $92.00/night Facilities: Indoor/Outdoor pool, whirlpool, sauna, health club, lake with paddleboats C.Holiday Inn 919-941-6000 4810 New Page Road Exit 280 off I-40 Corporate Rate: $72.00-$89.00/night Facilities: Outdoor pool, indoor jacuzzi, sauna, health club D.Residence Inn 919-361-1266 NC 54 & 55 at I-40 (Off of NC55) Corporate Rate: $65.00/night Facilities: Outdoor pool, tennis E.Sheraton Imperial Hotel 919-941-5050 Page Road Exit 280 off I-40 Corporate Rate: $88.00/night Facilities: Arrangement with Imperial Athletic Club next to hotel. Hotel Guests $8/per day **************************************************************** MCNC's North Carolina Supercomputing Center is located at 3021 Cornwallis Road, Research Triangle Park, NC. DIRECTIONS: >From the RDU airport and all points east or west: Take I-40 to the Durham Freeway (exit #279B, also marked NC 147 North and Downtown Durham). Go North on the Durham Freeway and exit at Cornwallis Road. Go through the first traffic light (Past the entrances to Burroughs Wellcome Co.) to the next driveway on the right, which is for MCNC, 3021 Cornwallis Road. *************************************************************** [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From evi@TC.Cornell.EDU Mon Jul 18 12:39:45 1994 From: Evi Goldfield Subject: 94.10.24 Computational Molecular Dynamics Date: Wed, 03 Aug 94 10:11:22 -0400 Date: Oct. 24 - 26, 1994 International Symposium on Computational Molecular Dynamics sponsored by University of Minnesota Supercomputer Institute Computers in Chemistry Division, American Chemical Society Division of Computational Physics, American Physical Society Physical Chemistry Division, American Chemical Society October 24-26, 1994 University of Minnesota Supercomputer Institute 1200 Washington Avenue South Minneapolis, Minnesota Symposium organizers: Jan Almloef (University of Minnesota), Evelyn Goldfield (Cornell Theory Center), M. Katharine Holloway (Merck Research Laboratories), William Jorgensen (Yale University), Peter Rossky (University of Texas at Austin), George Schatz (Northwestern University), and Donald Truhlar (University of Minnesota) The University of Minnesota Supercomputer Institute is hosting an international symposium on Computational Molecular Dynamics, Monday- through-Wednesday, October 24-26, 1994 (with a reception on the 23rd), at the Hubert H. Humphrey Center located on the University of Minnesota campus in Minneapolis. The coverage of the symposium will include all aspects of the dynamics of molecular systems and the use of molecular dynamics simulations-quantum and classical, few-body and many-body, physics and chemistry. The current list of invited speakers include: Bruce Berne, Chemistry Department, Columbia University, "Multiple Time Scale Methods in Classical and Quantum Molecular Dynamics" Emily A. Carter, Chemistry & Biochemistry Department, University of California-Los Angeles, "Algorithmic Advances in Ab Initio Molecular Dynamics via Molecular Wavefunctions" James Chelikowsky, Chemical Engineering & Materials Science, University of Minnesota, "Quantum Simulations of Clusters Using the Finite-Difference-Pseudopotential Method" Paulette Clancy, Department of Chemical Engineering, Cornell University, "Harnessing the Power of Molecular Simulation for the Study of Crystal Growth" Jean Durup, Laboratoire de Physique Quantique, Universit Paul Sabatier, Toulouse, FRANCE, "Molecular Dynamics Computation of Free Energy Variations in the Dissociation of a Protein-Protein Complex in Solution" Michael Gillan, Department of Physics, University of Keele, UNITED KINGDOM, "Massively Parallel Molecular Dynamics" Trygve Helgaker, Department of Chemistry, University of Oslo, NORWAY, "The Direct Integration of Ab Initio Potential Energy Surfaces-Is It a Practical Proposition?" Jan Hermans, Department of Biochemistry and Biophysics, University of North Carolina-Chapel Hill, and North Carolina Supercomputing Center, "Simulations of Peptide Structure: Doing Experiments with Theory" Michael L. Klein, Chemistry Department, University of Pennsylvania, "Dynamical Studies of Expanded Metal Compounds" Ronnie Kosloff, The Hebrew University, ISRAEL, "Propagation Methods for Quantum Time Dependent Molecular Dynamics" Uzi Landman, School of Physics, Georgia Tech, "Classical and Quantum MD Simulations of Interfacial Phenomena, Collisions, and Clusters" Claude Leforestier, Laboratoire de Chimie Thorique, Universit de Paris Sud, FRANCE, "L2 Method Approach to Rate Constant Calculations. Applications to the H + O2 HO + O Combustion Reaction" Peter Lomdahl, Los Alamos National Laboratory, "Multi-Million Particle Molecular Dynamics on the CM-5" Paul Madden, Physical Chemistry Laboratory, UNITED KINGDOM, "Molecular Dynamics Simulation of 'Covalent' 'Ionic' Systems: Structure and Dynamics in Strong Liquids" Craig Martens, Department of Chemistry, University of California- Irvine, "Simulation and Theory of Ultrafast Dynamics in Clusters and Condensed Phases" Ken Merz, Department of Chemistry, Penn State University, "Computer Simulation of Reactive Processes Using Coupled Quantum Mechanical/Molecular Mechanical Methods" Daniel Neuhauser, Department of Chemistry, University of California- Los Angeles, "Exact Calculations for Four Atom Rearrangement Reactions" Michele Parrinello, Max-Planck-Institut fuer Festkoerperforschung, GERMANY, "Ab Initio Molecular Dynamics Simulation of Water and Aqua Solutions" David Pearlman, Vertex Pharmaceuticals, "How Can Free Energy Simulations Be Made More Reliable?" Montgomery Pettitt, Department of Chemistry, University of Houston, "Molecular Dynamics of Myoglobin in Solution" Tamar Schlick, New York University and Howard Hughes Medical Institute, "New Algorithmic Approaches for Molecular Dynamics" Terry Stouch, Bristol Meyers Squibb, "Molecular Dynamics Simulations of Biomembranes: Membrane Protein Dynamics and Drug Permeation" Julian Tirado-Rives, Department of Chemistry, Yale University, "MD Simulations of Protein Dynamics and Unfolding in Solution" Steve Walch, NASA Ames Research Center, "Computed Potential Energy Surfaces and Minimum Energy Paths for Chemical Reactions" John Zhang, Department of Chemistry, New York University, "Time- Dependent Quantum Dynamics Studies for Chemical Reactions" In addition to the invited talks, there will also be poster papers to contribute to what we anticipate will be a fruitful exchange of information among a broader group of computational chemists and physicists than one usually encounters at a single meeting. Contributed poster papers are invited and strongly encouraged. Confirmed poster contributors at this date include Jan Almloef, H. Ted Davis (University of Minnesota), David Ferguson (University of Minnesota), Evelyn Goldfield, J. Woods Halley (University of Minnesota), Lester Harris (Abbott Northwestern Hospital), Peter Rossky, George Schatz, and Donald Truhlar. Persons who wish to present a poster should send a one-page abstract by August 15, 1994. Late posters will be accepted on a "space available basis". The registration fee for the symposium is $150 for registrations received prior to September 30, and $175 after September 30. A 10 percent discount will be given to members of the cosponsoring divisions of the American Physical Society and American Chemical Society, listed at the top. To receive more information regarding the meeting, including a list of lecture titles, contact the Symposium Administrator: Michael J. Olesen Supercomputer Institute University of Minnesota 1200 Washington Avenue South Minneapolis, MN 55415 phone: (612) 624-1356 fax: (612) 624-8861 electronic mail: olesen@msi.umn.edu PREREGISTRATION IS REQUIRED REGISTRATION FORM International Symposium on Computational Molecular Dynamics sponsored by the University of Minnesota Supercomputer Institute in cooperation with the Division of Computational Physics, American Physical Society; the Computers in Chemistry Division, American Chemical Society; and the Physical Chemistry Division, American Chemical Society October 24-26, 1994 to be held at the Hubert H. Humphrey Center Minneapolis, Minnesota The registration fee for the symposium is $150 for registrations received prior to September 30, and $175 after September 30. A 10 percent discount will be given to members of the cosponsoring divisions of the American Physical Society and American Chemical Society, listed at the top. Please register the following person for the workshop: Prof. | | Dr. | | Mr. | | Ms. | | First and Last Name: department: college/university/company: street address: city, state, zip / country: Telephone number: Fax number: Electronic mail address: | | I wish to present a poster paper | | Enclosed is the abstract for the poster paper | | will submit the abstract by the August 15, 1994 deadline | | I do not wish to present a poster paper Return completed form and registration fee to: Michael Olesen Symposium Administrator Supercomputer Institute 1200 Washington Avenue South Minneapolis, MN 55415 Tel: (612) 624-1356 Fax: (612) 624-8861 E-mail: olesen@msi.umn.edu The registration fee includes a reception on Sunday night October 23, a banquet on Monday night at the Whitney Hotel, and group lunches on Monday, October 24, Tuesday, October 25, and Wednesday October 26 at the Hubert H. Humphrey Institute. If, after you register, you discover you cannot attend, please cancel your registration so that we can make the space available to another participant. SPACE IS LIMITED. PREREGISTRATION IS REQUIRED. Please e-mail me the e-mail versions of our meeting announcment and registration form. Don - -- Michael J. Olesen Research Programs Administrator University of Minnesota Supercomputer Institute 1200 Washington Avenue South Minneapolis, MN 55415 office: (612) 624-1356 fax: (612) 624-8861 email: olesen@msi.umn.edu [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From jeanne@TC.Cornell.EDU Mon Jul 18 12:39:45 1994 From: "Jeanne C. Butler" Subject: 94.10.25 COMPUTATION IN BIOPHYSICAL CHEMISTRY Date: Wed Jul 13 16:00:41 1994 Date: Oct. 25 - 26, 1994 X-X-X-X-X-X-X-X-X-X-X-X-X-X-X-X-X-X-X-X-X-X-X-X-X-X-X-X X-X X-X X-X X-X X-X CORNELL THEORY CENTER SYPMOSIUM X-X X-X COMPUTATION IN BIOPHYSICAL CHEMISTRY X-X X-X OCTOBER 25 - 26, 1994 X-X X-X X-X X-X-X-X-X-X-X-X-X-X-X-X-X-X-X-X-X-X-X-X-X-X-X-X-X-X-X-X ABSTRACT: The Cornell Theory Center announces the second in its series of symposia featuring research related to its Parallel Processing Resource for Biomedical Scientists. The Computation in Biophysical Chemistry Symposium will feature an international roster of speakers, and include a poster session and video theatre. WHO WE ARE: The Cornell Theory Center is a national high performance computing and communications resource, as well as an interdisciplinary research center located at Cornell University in Ithaca, NY. The National Institutes of Health awarded funding to the Cornell Theory Center in 1992 to create a resource that applies expertise in parallel computation and algorithm development to biomedical applications. CONFIRMED SPEAKERS INCLUDE: Dr. Jeffrey Skolnick, The Scripps Research Institute Dr. Joel Sussman, Weizmann Institute of Science, Israel & Brookhaven National Laboratory Dr. Guy Montelione, Rutgers University Dr. Harel Weinstein, Mt. Sinai School of Medicine Dr. Harold Scheraga, Cornell University Dr. Arnold Hagler, BioSym Technologies, Inc. Dr. Michael Teter, Corning, Inc. Dr. Ron Elber, University of Illinois at Chicago, and The Hebrew University, Israel Dr. Zhijun Wu, Argonne National Laboratory Dr. Zhijun Wu Argonne National Laboratory Continuation-Based Global Optimization for Molecular Conformation and Protein Folding Dr. Arnold Hagler BioSym Technologies On the Effect of Long-Range Interactions on Protein Structure, Specificity, and Ligand Binding Free Energies Dr. Harold Scheraga Cornell University Theoretical Aspects of Protein Folding Dr. Michael Teter Corning, Inc. Topic to Be Announced Dr. Jacob Pacansky IBM Corporation Topic to Be Announced Dr. Ron Elber U. of Illinois at Chicago & Hebrew U., Israel Reaction Path Studies of Biological Molecules Dr. Gaetano Montelione Rutgers University Applications of Computational Techniques for Protein Structure Analysis by NMR Spectroscopy & Homology Modeling Dr. Jefrrey Skolnick Scripps Research Institute A Hierarchical Approach to the Prediction of Protein Structure and Dynamics Dr. Joel Sussman Weizmann Institute of Science & Brookhaven National Lab 3D Structure/Function Studies of Acetylcholinesterase POSTER SESSION/VIDEO THEATRE: To apply for a poster session and/or video theatre presentation, please send abstract of research to Linda Callahan at cal@tc.cornell.edu by September 23, 1994. HOTEL ACCOMMODATIONS Blocks of rooms have been reserved at the following hotels: Collegetown Motor Lodge 312 College Avenue Ithaca, NY 14850-4624 phone: 607-273-3542 email: reservations@c-town.com rates: $56 - 69 per night Sheraton Inn One Sheraton Drive Triphammer Road and Route 13 Ithaca, NY 14850 phone: 607-257-2000 rate: $65 - 73 per night REGISTRATION: For registration information, send e-mail to donna@tc.cornell.edu or return the form below: Detach here ------------------------------------------------------------------------------- COMPUTATION IN BIOPHYSICAL CHEMISTRY SYMPOSIUM Name: Title: Organization: Address: City/State/Zip/Country: Phone/Fax: Email: Please check here if you plan to stay for lunch on the 25th _____. Return completed form to: (deadline October 14, 1994) Donna Smith, Conference Coordinator 422 Theory Center Cornell University Ithaca, NY 14853 607-254-8686; 607-254-8888 (fax) donna@tc.cornell.edu [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From mealli@cacao.issecc.fi.cnr.it Fri Jul 15 10:08:13 1994 From: Subject: 94.10.25 MOLECULAR REACTION MECHANISMS INVOLVING TRANSITION METALS Date: Wed Jul 13 16:00:41 1994 Date: Oct. 25 - 30, 1994 INTERNATIONAL SYMPOSIUM ON MOLECULAR REACTION MECHANISMS INVOLVING TRANSITION METALS: Experimental and Theoretical Aspects Florence, October 25-30, 1994 Societa' Chimica Italiana and Consiglio Nazionale delle Ricerche The list of topical lectures, which constitute the body of the Scientific Program, is now practically ready. The invited speakers, alternating from the experimental and theoretical areas, will give the hints for developing common viewpoints about the Reaction Mechanisms involving Transition Metals. There will be opportunities for discussion and poster presentantion and the expected symbiosis between experimentalists and theoreticians will hopefully become real also thanks to the contribution of all of the participants. To encourage late participants to register, the DEADLINE for abstract submission has been postponed and new contributions arriving at Florence WITHIN the MONTH of AUGUST will be considered. The forms for Registration and Hotel booking are conveniently reproduced at the end of the present document. SPEAKERS and TOPICAL LECTURES ________________________________________________________ Albright Thomas A. (University of Houston, USA) "Reactions of Coordinated Acetylenes" Balavoine Gilbert (CNRS Tolouse, France) "Formation and Reactivity of Peroxidic Species Catalyzed by Transition Metal Complexes: Chemical and Biological Aspects" Brookhart Maurice S. (University of North Carolina, USA) "Catalytic Transformations Using Cationic Pd(II) Alkyl Complexes" Calderazzo Fausto (University of Pisa, Italy) "Transition Metal-Carbon Bonds: an Essential Metal-Ligand System for the Study of Elementary Processes. Some New Examples" Calhorda Maria Jose (Instituto de Tecnologia Quimica e Biologica, Portugal) "Some Reactions on Transition Metals and Metal Oxides Surfaces" Carmona Ernesto (University of Sevilla, Spain) "Synthetic and Mechanistic Studies on C-H Activation Reactions by Rh and Ir Complexes of Polydentate Ligands" Caulton Kenneth (Indiana University, USA) "Classical and Non-Classical Hydrides: Experiments in Search of General Principles" Chisholm Malcom H. (Indiana University, USA) "Factors Influencing the Cleavage of C-X Multiple Bonds in Their Reactions with M-M Triple Bonds" Chiusoli Paolo (University of Parma, Italy) "Steering Transition Metal-catalyzed Reactions by Means of Chelating or Metallocycle-forming Substrates" Dedieu Alain (University of Strasbourg, France) "Oxygenation Reactions Involving Pd(II) Complexes. Theoretical Investigations" Dixneuf Pierre (University of Rennes, France) "Activation of Terminal Alkynes by Ruthenium Complexes. Selective Formation and Uses of Vinylidene and Cumelenylidene Intermediates" Eisenstein Odile (CNRS, University of Paris-Sud, France) "Classical and Nonclassical Hydrides: Theory in Search of General Principles" Erker Gerhard (University of Muenster, Germany) "Carbon-Carbon Coupling Reactions Involving Group 4 Metallocene Acetylide Complexes" Fantucci Piercarlo (University of Milano, Italy) "Ab initio Studies of Reactions Involving Dioxygen Coordinated to Transition Metal Centers" Floriani Carlo (University of Lausanne, Switzerland) "Artificial Porphyrins via Metal-mediated Transformations of Porphyrinogen Skeleton" Gray Harry B. (California Institute of Technology, USA) "Generation and Reactivity of Ferryl Hemes" Graziani Mauro (University of Trieste, Italy) "Chemoselective Hydrogen Transfer Reductions Catalyzed by Transition Metals" Hall Michael B. (Texas A&M University, USA) "Theoretical Studies of Carbon-Hydrogen Activation" Herrmann Wolfgang A. (University of Muenchen, Germany) "Organic Metal Oxides in Catalysis" Hoffmann Roald (Cornell University, USA) "Similarities and Differences in Bonding and Reactivity between Discrete Organometallic Molecules and Metal Surfaces" Hofmann Peter (University of Muenchen, Germany) "Selective Bond Activation Chemistry and Catalysis: Synthetic, Mechanistic and Theoretical Studies" Lippert Bernhard (University of Dortmund, Germany) "Metal-Nucleobase Chemistry: Structural, Bonding and Reactivity Aspects" Luchinat Claudio (University of Bologna, Italy) "Metalloproteins in Selected Redox Reactions" Mansuy Daniel (Rene Descartes University, France) "The Surprising Diversion of the Reactions Catalyzed by Cytochromes P450 and their Synthetic Analogs" Marzilli Luigi (Emory University, USA) "Organocobalt Chemistry Relevant to B12 Coenzymes and Enzymes" Mingos Mike M. (Imperial College of Science, UK) "Contribution of Theory to Organometallic Reactions and Reaction Intermediates" Morokuma Keiji (Emory University, USA) Potential Energy Surfaces of Reactions of Various Second and Third Row Transition Metal Complexes" O'Halloran Thomas (Northwestern University, USA) "Structural and Reactivity of Five-coordinate Terminal-oxo Complexes of d1, d2, and d3 Group VII Transition Metals" Orpen Guy A. (University of Bristol, UK) "Structural Systematics and Design of Metal-Phosphine Complexes" Poli Rinaldo (University of Maryland, USA) "Effects of Electron Pairing in Organometallic Reactions" Roper Warren (University of Auckland, New Zealand) "Synthesis, Structure and Reactions of Compounds with Bonds between the Transition Metals Ruthenium or Osmium and the Main Group Boron, Silicon or Tin" Sanchez Delgado Roberto (IVIC, Venezuela) "Organometallic Models of the HDS Reaction. Experimental and Theoretical Studies on the Activation and Reactivity of Thiophenes on Metal Complexes" Sgamellotti Antonio (University of Perugia, Italy) "Ab-Initio Investigations on the Activation of Small Molecules on Transition Metal Centers" Shilov Alex (Academy of Sciences, Russia) "Activation of Methane by Transition Metal Complexes in Chemical and Biological Systems". Tatsumi Kazuyuki (Osaka University, Japan) "Activation of C-S Bonds by Electron Deficient Transition Metals" Thieren Michael (PennState University, USA) "Highly Conjugated, Acetylenyl-Bridged Porphyrins: New Models for Light-Harvesting Antenna Systems and the Study of Ultrafast Electron Transfer Reactions" Vrieze Kees (University of Amsterdam, The Netherlands) "Recent Advances in C-C Coupling Reactions Mediated by Pd-Alkyl and Pd-Acyl Complexes" Xavier Antonio (Instituto de Tecnologia Quimica e Biologica, Portugal) "Mechanism for Cooperativity in Heme Proteins" ______________________________________________________________________ CONFERENCE ORGANIZATION The conference is organized by the Societa' Chimica Italiana and supported by the Consiglio Nazionale delle Ricerche (C.N.R.) The chairmen Dr. Claudio BIANCHNI and Dr. Carlo MEALLI of the Istituto per lo Studio della Stereochimica ed Energetica dei Composti di Coordinazione (CNR) cooperate with the International Scientific Commette, formed by the following members: Romano Cipollini, Rome (President) Ivano Bertini, Florence Geoffrey Wilkinson, London Fred Basolo, Evanston Luigi Venanzi, Zuerich Luis Oro, Zaragoza Oriano Salvetti, Pisa Giovanni Natile, Bari Gian Luigi Casalone, Milano A local Organizing Commettee is formed by: Alberto Vacca, Andrea Scozzafava, Mario Piccioli and Maurizio Peruzzini (Scientific Secretary). LOCATION and TIMING The Symposium will be held in the Palaffari of Florence located in front of the main Train Station (Piazza Adua). Arrival and Registration of the Participants is scheduled on Tuesday, Oct. 25th at the Hotel Anglo- Americano in the downtown of Florence (Via Garibaldi 9, tel. 39-55- 282114). A welcome party is organized at the same location. The scientific sessions will be held Wednesday (26th) through Sunday (30th, included). A free friday afternoon with an optional guided tour to the Uffizzi Gallery is programmed. A conference banquet is also programmed. A detailed timetable will be sent to all of the registered participants within the month of September. ============================================================================ For further information inquire with Dr. Mealli or Dr. Peruzzini e-mail addresses : mealli@cacao.issecc.fi.cnr.it peruz@cacao.issecc.fi.cnr.it fax 0039-55-2478366 tel 0039-55-2346653 ============================================================================ REGISTRATION FORM INTERNATIONAL SYMPOSIUM ON MOLECULAR REACTION MECHANISMS INVOLVING TRANSITION METALS Experimental and Theoretical Aspects To Societa' Chimica Italiana;Viale Liegi 48c 00198 ROME, ITALY; FAX: 0039-6-8548734 e-mail: sochimit@itcaspur.caspur.it Name (as it will appear on the badge) Last:___________________________ First: _________________________ Organization (as it will appear on badge) _________________________________________ Mailing Address: ____________________________________ ____________________________________ ____________________________________ City _____________________ Zip Code ______________State ________ Telephone Number: (____)___________ Fax Number: (___)____________ Electronic mail address: ________________________________________ I may be accompanied by _____ persons. I intend to submit a poster. Yes ____ No ____ Abstracts, to arrive no later than August 31st 1994, should be sent directly to the Secretary of the Symposium Dr. Maurizio Peruzzini, ISSECC-CNR,Via J. Nardi 39-50132 Florence, Italy A Fee of $300 is required to all participants and it can be transferred to Bank Account Number 171156 Societa' Chimica Italiana - Convegni Banca d'America e d'Italia - Agenzia D, CAB: 03203-7, ABI 3104-7 Piazza Cuba 2, 00198 ROMA, ITALY Credit Card Payment (VISA, MASTERCARD, EUROCARD, CARTASI) Please charge ITL to: CARD N ; expiry date: Card Member Name: Member Signature: =========================================================================== Hotel Reservation Form INTERNATIONAL SYMPOSIUM on MOLECULAR REACTION MECHANISMS INVOLVING TRANSITION METALS Experimental and Theoretical Aspects Florence, October 25/30 1994 To: C.T.U. VIAGGI TRAVEL AGENCY Via SANGALLO 9/r 50129 FIRENZE (ITALY) PHONE: (0039-55)-283733 / 217019 / 216800 FAX: (0039-55)-210915 - TELEX: 570048 CTU I I wish to reserve one single/double room. Hotel Category required __________________________ Arrival date _______________ Departure date _________________ Indicative Hotel rates per room per night including breakfast: 4 star Hotel: single room ITL 130,000/160,000 double room ITL 190,000/250,000 3 star Hotel: single room ITL 110,000/130,000 double room ITL 150,000/180,000 2 star Hotel: single room ITL 90,000/110,000 double room ITL 130,000/145,000 1 star Hotel single room ITL 85,000 double room ITL 115,000 Current Exchange rate: 1$=1600 Italian Liras Booking fee: ITL 15,000 per person Down payment to enclose by cheque or money order equivalent to ITL 250,000 + 15,000 (4 star Hotels) or ITL 150,000 + 15,000 (other categories). CONDITIONS OF BOOKING The Hotel booking form should be sent to CTU-VIAGGI with downpayment. The travel agency will make reservation and send to each partecipant confirmation and voucher showing Hotel name/address before october 5th. The balance shown on the voucher will be settled directly to Hotel on arrival. CANCELLATION FEES For cancellations received between July 31st and October 1st, a cancellation fee of ITL 50,000 per person + 15,000 per person will be charged. For cancellation received after October 1st no refund will be made. I have read and I agree with above general conditions of booking. Signature ____________________________ Date ______________________ Personal Data (please print): FAMILY NAME ___________________________________ FIRST NAME ____________________________________ ADDRESS ____________________ STATE ________________________ COUNTRY _________________________ PHONE __________________________ FAX ______________________ E-Mail __________________________ Dr. Carlo Mealli ISSECC, CNR Via J.NARDI 39, 50132 Firenze, ITALY e-mail: mealli@cacao.issecc.fi.cnr.it Tel. 0039-55-2346653 (243990) - Fax 2478366 - Home 4492709 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.10.26 Chicago Computational Chemistry Club (CCCC) Dear CCCC participant, The next seminar talk under the CCCC auspicies will be held on Wednesday, the 26th October, 1994 at the Chicago Technology Park, as outlined below. Speaker : Paul A. Bash Argonne National Laboratories Title : Computer Simulation of Enzyme Reactions Venue : Chicago Technology Park, 2201 West Campbell Park Drive Chicago IL 60612. Pizza and soft drinks will be served from 6:30 - 7:30. Please give us a call or e-mail, if you can make it (Shashi Rao: 708-982-4545, e-mail : rao@ddix4.monsanto.com ; Ray Willis: (e-mail : u08447@uicvm.uic.edu 312-829-7252). If you cannot attend, please call anyway to confirm or change your address. Hope to see you again soon. Best wishes, Shashi Rao ================================================================ The Chicago Computational Chemistry Club Presents Paul A. Bash Argonne National Laboratories Computer Simulation of Enzyme Reactions Wednesday, October 26, 1994, 7:30 p.m. Abstract: ======== A combined Quantum Mechanics (MOPAC) and Molecular Mechanics (CHARMM) method that is suitable for the study of the detailed atomic mechanisms associated with enzyme reactions has been developed. This method has recently been implemented on a 128 node IBM SP1 and applied to the reaction catalysed by the enzyme Malate Dehydrogenase which interconverts malate and oxaloacetate in the citric acid cycle. We determined the complete minimum energy surface for the hydride and proton transfer reactions associated with the mechanism for this enzyme. The results suggest a concerted reaction with a single transition state for the hydride and proton transfers during the conversion of malate to oxaloacetate. In addition to this minimum energy analysis, methods to determine relative binding free energies for native and mutant enzyme transition states will be discussed. Directions : =========== Take Eisenhower expressway (Interstate 290) West from Interstate 90/94. Exit Damen Avenue (South) to Harrison St. (West). Turn left on Leavitt Avenue (there is a stop sign at the Harrison-Leavitt intersection). The Chicago Technology park is half a block away, on West Campbell Park Drive. For any further clarifications, please call Ray Willis directly. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.10.30 NMR as a Structural Tool for Macromolecules Date: Oct. 30 Nov. 1, 1994 NMR as a Structural Tool for Macromolecules:current status and future directions Place: Indiana University -Purdue Unversity Indianapolis Deadline: Aug,1 , 1994 Tel:(317)278-1263 FAX:(317)274-2393 e-mail:PADMINI@INDYVAX.IUPUI.EDU Information from Uli who has the application form [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From smb@smb.chem.niu.edu Thu Jun 23 11:13:46 1994 Date: Thu, 23 Jun 94 09:26:57 -0500 From: smb@smb.chem.niu.edu (Steven Bachrach) Subject: 94.11.07 Electronic Computational Chemistry Conference Announcement Date: Nov. 7-18, 1994 Hello all, We would like to announce the first ELECTRONIC COMPUTATIONAL CHEMISTRY CONFERENCE (ECCC) The conference will be held November 7-18, 1994, entirely online, making use of the world-wide web (WWW) for transmitting and viewing the papers and a discussion list for communicating questions and comments about the papers. Some Dates of interest: September 20, 1994 - Abstracts of Papers due October 28, 1994 - Final papers due November 4, 1994 - Final day to register for the conference November 7, 1994 - Conference Begins November 18, 1994 - Conference Ends Everyone is encouraged to participate in some form, either as a presenter or just to view and comment on the proceedings. Those of you without full internet access will still be able to participate, as the papers will be available by anonymous ftp, along with WWW access. Complete information on the conference (including how to register, how to create and submit a paper, etc.) are available by three means: WWW-URL: http://hackberry.chem.niu.edu:70/0/ECCCinformation.html gopher: hackberry.chem.niu.edu port 70 anonymous ftp: hackberry.chem.niu.edu as /pub/ECCCinformation.txt We are pursuing the possibility of publishing the papers and discussions, but nothing has been confirmed at this time. Any comments, questions, or suggestions are welcome! Please send them to me at smb@smb.chem.niu.edu. Thanks, Steve 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 ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.11.09 Workshop on CAMD Software Validation Date: Nov. 9-10, 1994 Validation of Modeling Software 1. Background With the current high level of interest in molecular modeling, increasingly sophisticated software is being offered by over 200 commercial organizations in the US. and Europe. This software can be quite expensive and often requires advanced computer platforms for its successful use. Above all however, it is complicated. A typical modeling package may contain some ten program areas, each of which has numerous working levels and at each level there may be many commands, each of which offers many options to the user. Overall such a package may therefore have hundreds, or even thousands of commands and as a practical matter, users often restrict their activities to one or two specific program areas. They have less interest and little experience with the other available areas, but in the areas with which they work, they gain considerable experience and soon become experts in the particular subject. The accuracy, or validity of the results that can be developed by modeling programs is usually weighed by experts who use an informal process of external validation, i.e. comparing new result to results obtained in some other way. This may be merely use of an earlier version of the program or some truly external method, such as x-ray crystallography. Except for work done by individual users of the software, systematic efforts to provide external validation of modeling software have not been widespread. Validation carried out by individual users has a number of disadvantages. It tends to be focused upon the specific problem of interest, and is usually not published widely. More seriously, it can be significantly time-consuming. A small informal poll that we carried out in May/June, 1994 suggested that molecular modeling groups spend from person-months to well over a person-year working on the validation of new versions of familiar modeling software. This is wasteful of highly trained resources and moreover, because it has a narrow base, it is a validation scheme with little robustness. We propose here a more broadly based validation scheme, which will cover many of the competing computer programs and which, ideally, will be carried out by an independent group, which can retain an objective approach to the problem. Much in this proposal requires final definition and the proposal as a whole must be acceptable to the community if it is to succeed. For these reasons, a meeting to discuss the issues is being held in Baltimore in November, 1994. All interested parties are invited to attend and conclusions arrived at by consensus will be published in early 1995 in the Journal of Chemical Information and Computer Sciences. The purpose of this message is to present a tentative agenda for this meeting and to invite you to attend. If you feel your organization or company has been overlooked in this draft agenda, please contact us to be included in the endeavor. 2. Problems to be addressed Molecular modeling consists of a relatively large number of operations, many of which have their own character and corresponding software. It is not realistic to attempt to cover all components of molecular modeling in a first-pass analysis of validation of modeling software. Rather, acknowledging the breadth of the undertaking, and focusing on the current major molecular modeling components and tasks seems the best strategy to pursue. One working list of priority validation topics is, * Molecular mechanics - force fields and parameters * Statistical methods - QSAR/QSPR, data analysis * Conformational analysis * Docking and intermolecular Interactions * Molecular similarity analysis * Environmental / solvation methods * Molecular dynamics 3. Other Issues Very little is known about the process of validation of molecular modeling systems, and a minimalist approach seems best. The criteria laid out above represent a small first step towards a systematic validation effort. Determination and comparison of the structures of small flexible and rigid molecules are the most common of modeling tasks and offer themselves as a basis for validation. Still, one must be cognizant of the growing variety of applications of molecular modeling, and the corresponding added dimensions they bring to the validation problem. There is a need to identify what validation goals are common to all molecular modeling applications, and what goals are specific, but also central, to particular applications. For example, polymer molecular modeling will have different specific end-points than those of small-molecule drug design. Ab initio and semi-empirical calculations are not considered in this iteration. The entire issue of validation of such calculations, is a difficult issue, separate from that of dealing with molecular mechanics and molecular dynamics. 4. Acceptance of Standards Software developers are as aware as any one of the need for standards and of the role that validation could play in this area. They are sensitive however to cost-benefit considerations and any process that is too onerous (read: costly) will be adopted only with reluctance. This is another reason for a minimalist approach. If the modeling community has an agreed-upon and promulgated list of structures which can be used in validation, then individual vendors can work on members of this list, publishing their results, or not. The marketplace will respond to this and the vendors who made the correct choice will be rewarded. In this scenario, validation will work somewhat like an ISO 9000 standard. It represents an internally developed, self-guarantee which is not mandatory but which may well facilitate sales to discriminating users. 5. First Steps The first steps in this effort must be an effort to determine the feelings within the modeling community about these different issues. The small informal poll taken in May/June, 1994 made it clear that a majority felt validation to be an important issue, which so far has been neglected. In order to make a more detailed assessment of the community's feelings, we are proposing a 1 1/2 day open meeting at which the issues can be discussed and some plan of action developed. This meeting is to be held on Wednesday and Thursday, November 9 and 10, 1994, at the Holiday Inn at the Baltimore-Washington International (BWI) airport. There will be a registration fee of $100 per person, payable to Pool, Heller and Milne, Inc., 9520 Linden Avenue, Bethesda, MD, 20814 (Phone: 301-493-6595; FAX: 301-897-3487; Internet: Pool@phm.com). A corporate rate of $89 (plus tax) has been obtained at this hotel which will also provide meeting facilities and lunch for attendees. The BWI airport was selected as a site because various airlines, notably Southwest, offer very economical fares to BWI. Some support for this meeting has been provided by vendors and users of molecular modeling software . 6. Draft Agenda Workshop on CAMD Software Validation November 9-10, 1994 Agenda November 9 9:00 - 9:45 Introduction, Overview, Focus and Goals 1. Areas of validation 2. Models for validation 3. Validation support 4. Promulgation of validation data 9:45 - 10:30 Force Field Validation 10:30 - 10:45 Break 10:45 - 11:30 Validation of Small Molecule Modeling 11:30 - 12:15 Validation of Macromolecule Modeling 12:15 - 1:30 Lunch 1:30 - 2:15 Validation in Drug Design 2:15 - 3:00 Validation in Polymer and Materials Science 3:00 - 3:15 Break 3:15 - 5:15 Roundtable Discussion of Validation - Users' Perspective 1. One hour of short statements by Representatives from Industry, Government and Academia who are Users and not Developers. 2. One hour of Open Discussion Evening - Free for informal discussions November 10 9:00 - 10:30 Roundtable Discussion of Validation - Vendors' Perspective: 1. One hour of Short Statements by Representatives from Vendor Companies. 2. One hour of Open Discussion 11:30 - 12:30 Open Discussion. 1. Formulation of Conclusions and Goals and Preparation of a Final Statement which will be Appended to the Symposium Report for Subsequent Publication. Please address all technical questions and issues to A.J. Hopfinger, University of Illinois at Chicago, Department of Medicinal Chemistry and Pharmacognosy, (m/c 781), College of Pharmacy, 833 S. Wood Street, Chicago, IL 60612-7231, Phone: (312) 996 4816, Fax: (312) 413 3479, email: hopfinger@tony.pmmp.uic.edu Hitesh Patel MMaDD & QSAR lab Dept. of Med. Chem. & 'Cognosy UIC [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From jerzy@tiger.jsums.edu Fri Sep 16 16:04:21 1994 Date: Fri, 16 Sep 94 11:06:16 -0500 From: jerzy@tiger.jsums.edu (Leszczynski) To: chemistry@ccl.net Subject: 94.11.11 Conference on Current Trends in Computational Chemistry SECOND ANNOUNCEMENT Dear Colleague: We are pleased to announce the 3rd conference on CURRENT TRENDS IN COMPUTATIONAL CHEMISTRY. The 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 Engineer Waterways Experiment Station in Vicksburg. The meeting will be held at the Holiday Inn of Vicksburg (40 miles west from Jackson), Mississippi on November 11 & 12, 1994. The format consists of a series of plenary lectures and poster presentations on Friday and Saturday followed by a banquet on Saturday evening. In addition a welcoming reception and poster presentations are scheduled on Friday night. There will be talks covering applications as well as theory. 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 the special issue of the international journal "STRUCTURAL CHEMISTRY". The manuscripts should be submitted in triplicate upon the arrival at the registration desk. The submitted papers will follow the regular refereeing procedure. Enclosed are Announcement Poster, a registration form and a housing information. The deadline for abstract submission is September 30, 1994. Sincerely, Jerzy Leszczynski Address:Jerzy Leszczynski, 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. Tentative Schedule of Invited Presentations Dr. Cary F. Chabalowski US Army Ballistic Research Laboratory Ab Initio Quantum chemical Predictions of Electronic and Vibrational Spectra in Molecules. Prof. Jerzy Cioslowski Florida State University Rigorous Analysis of Electronic Wavefunctions and its Applications to Chemical Problems. Prof. Gernot Frenking Universitat Marburg, Germany Quantum Mechanical ab initio Calculation of Transition Metal Complexes. Prof. Lionel Goodman Rutgers University Getting the Shape of Internal Potential Surface Right. Dr. Tom Halgren Merck Research Lab. The Merck Molecular Force Field: Extension, Completion and Validation. Prof. Nicholas C. Handy University of Chemical Laboratory, UK Advances in Computational Chemistry. Prof. Istvan Hargittai Technical University of Budapest Hungary Symmetry: Incomputable Beauty Prof. Eluvathingal D. Jemmis University of Hyderabad, India A Covalent Way to Stuff Fullerenes. Prof. Peter Kollman University of California Molecular Dynamics on Free Energy Current on Complex Molecular System. Prof. Keiji Morokuma Emory University Theoretical Study at the PES for Chemical Reactions. Prof. Josef Michl University of Colorado Conformational Effects on Sigma Conjugation. Prof. Steve Scheiner Southern Illinois University Elucidation of the Principles of Proton Transfer Reactions. Prof. Per Siegbahn University of Stockholm, Sweden Quantum chemical high accuracy studies of transition metal systems Prof. Kenneth B. Wiberg Yale University Solvent Effects: a Comparison of Experiment and Theory. Registration form: 3rd Conference on CURRENT TRENDS IN COMPUTATIONAL CHEMISTRY NOVEMBER 11 & 12, 1994, Jackson, Mississippi 1. NAME: MAILING ADDRESS TELEPHONE: FAX: E-MAIL: 3. If you wish to present a poster, please indicate the title below. All abstracts are due September 30, 1994 (up to 4 pages in length, presenting author underlined, photo-ready quality, in duplicate) to ensure publication in the Conference Materials. TITLE: AUTHORS: 4. Conference materials, special issue of the "STRUCTURAL CHEMISTRY", banquet and reception fee, all meals from breakfast on Friday through dinner on Saturday, cofee and refreshments are included per paid participant. Make checks payable to : JACKSON STATE UNIVERSITY, Department of Chemistry, in accord with the fee structure listed below. Registration fee before September 20, 1994, $120.00 $------- Registration fee thereafter, $ 170.00 $------- Registration fee at student discount, $50.00 $------- 5. HOUSING: The organizers will not make housing reservations. In order to reserve a room at a special conference rate of $55.00 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, 1994. I do ------- do not ------- plan to stay at the conference hotel. I do ------- do not ------- plan submit a paper to the special issue of "STRUCTURAL CHEMISTRY" ----------------- signature Please type all entries and return to Jerzy Leszczynski, Department of Chemistry, Jackson State University. P.O.Box 17910, Jackson, MS 39217. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.11.13 AIChE Annual Meeting Date: Nov. 13-18, 1994 AIChE Annual Meeting San Francisco, CA November 13-18, 1994 One Session on Imaging and Visualization of Microscopic Phenomena Related to Thermophysical Properties Sponsored by Area 1a: Thermodynamics and Transport Properties. We are soliciting papers dealing with the imaging and visualization of microscopic phenomena which are related to thermophysical, rheological, and related properties. Papers dealing with experimental techniques, computer simulations, and theory are welcome. Chair Eric Wallis Phillips Petroleum Company 331A PL Bartlesville, OK 74004 Tel. (918) 661-7956 FAX (918) 662-1097 E-mail epw@ppco.com Send a preliminary abstract (via e-mail if you prefer) to Eric Wallis no later than March 25, 1994. Also, if needed, contact him for Proposal to Present forms. Please include FAX number and E-mail address. SUBMISSION DEADLINES Proposal to Present by March 25, 1994 (Includes Preliminary Extended Abstract) Revised Extended Abstract by August 15, 1994 Final Manuscript by September 19, 1994 *************************************************************** * Dr. Eric P. Wallis * * Computational Chemistry * * Phillips Petroleum Company Office (918)-661-7956 * * 331A PL PRC FAX: (918) 662-1097 * * Bartlesville, OK 74004 email: epw@ppco.com * *************************************************************** [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.12.04 Techniques for Protein Structure Prediction Date: Dec. 4-8, 1994 Meeting on the Critical assessment of Techniques for Protein Structure Prediction December 4 - 8 1994, Asilomar Conference Center, California, USA. Goal: Methods for obtaining information about protein structure from the amino acid sequence have apparently been advancing rapidly. But just what can these methods currently deliver? The goal of the workshop is to provide an indepth and objective assessment of our current abilities and inabilities in this area. To this end, prediction teams are predicting as much as possible about a set of soon to be known structures. Sessions at the meeting will be devoted to presentation of the results and comparison with experiment, and to the description of the methods used. Categories: Prediction methods are divided into three classes: 1) Comparative modeling: where there is a clear sequence relationship between the target structure and one or more known structures. 2) Fold recognition ('threading'): Testing a sequence for compatibility with a library of folds. 3) Ab initio structure prediction: deriving structures, approximate or otherwise, from sequence. Current Status of the Predictions: Details of a total of 25 target structures have so far been received from the experimentalists. Information about these can be found on the anonymous ftp site at iris4.carb.nist.gov. Not all of these structures will be predicted, but with approximately three months prediction time still to go, predictions have been received on eight of them. A total of 10 groups have already made at least one prediction, and a number of other groups have declared a serious intent to take part. The current list is as follows: Geoffrey Barton, Oxford University, UK Steve Benner, ETH, Zurich, Switzerland Tom Blundell, University of London, UK Steve Bryant, NLM, Bethesda, USA David Covell, NCI, Frederick, USA Andrew Coulson, University of Edinburgh, UK David Eisenberg, UCLA, USA Adam Godzik, Scripps, USA Tim Hubbard, MRC, Cambridge,UK Rod Hubbard, MSI, USA. Yo Matsuo, PERI, Japan David Mosenkis, Tripos, USA Chris Sander, EMBL, Germany Harold Scheraga, Cornell University, USA Manfred Sippl, University of Salzburg, Austria Janet Thornton, University of London, UK Gert Vriend, EMBL, Germany Irene Weber, Thomas Jefferson University, USA Peter Wolynes, University of Illinois, USA. Prediction Arrangements: Predictors say which category they intend to submit in, and declare a serious intent to submit. They are provided with the sequences and origins of the structures to be determined as they become available from the experimentalists, and are asked to stop work on a structure and submit their results with (hopefully) at least three weeks notice. Predictions are sent to the independent assessors. Thus there are no fixed time lines, each structure being available for a period dependent on the experimental situation. Those wishing to make predictions should contact: John Moult jmoult@iris4.carb.nist.gov tel: 301-738 6241 Fax: 301-738 6255 Criteria for Assessing the Predictions: A team of independent assessors will evaluate the predicted structures. As far as possible, assessments will be made objectively, using predefined criteria, supplemented where necessary by comments from the assessors. The primary assessors are: Michael James, University of Alberta, Canada (Comparative modeling) Shoshana Wodak, Free University of Brussels, Belgium (Threading) Fred Cohen, UCSF, USA (Ab initio methods). Publication: The proceedings of the meeting will be published, preferably in a refereed journal. Arrangements for publication are nearing completion. Meeting Program: December 4: Afternoon : Arrival and registration Evening : Dinner, Introductory lecture. December 5, 6, 7: One day devoted to each of the three categories of prediction: Comparative modeling, threading and ab initio methods. Each day as follows: Morning: : Overview by the primary assessor in that area. Lectures on the most successful and interesting predictions. Afternoon : Free time Poster session Informal session using workstations Evening : Round table discussion of the implications of the day's results December 8: Morning : Lectures on emerging techniques After lunch: End of meeting. Those wishing to attend the meeting should fill in and return the accompanying application form. Since space is limited applications will be reviewed by the organizing committee. Preference will be given to early applications. Organizing committee: John Moult CARB, University of Maryland Jan T. Pedersen CARB, University of Maryland Krzysztof Fidelis Lawrence Livermore National Laboratory. Rod Balhorn Lawrence Livermore National Laboratory. Richard Judson Sandia National Laboratory Walt Stevens National Institute of Standards and Technology ---------------------------- Cut Here ------------------- Meeting on the Critical assessment of Techniques for Protein Structure Prediction APPLICATION FORM This meeting has a limited attendence of approximately 100. If you wish to attend, please complete the following application. Name:_______________________________________ Affiliation:________________________________ Address:____________________________________ ____________________________________________ ____________________________________________ Phone:_________________ FAX:________________ Email:______________________________________ Status: Student ____ Post-doc ____ Academic Faculty ____ Industry ____ Other (please specify) _______________ Please give a brief description of your research interests: ___________________________________________________________ ___________________________________________________________ ___________________________________________________________ Some financial assistance (i.e. payment for lodging and meals and a waiver of the conference fee) will be available for students and post-docs. Please indicate if you wish to be considered for assistance: ________ Fees: Meeting: Academics $150 Others $300 Lodging and Meals: $250 (double occupancy) NOTE: Most rooms are double occupancy. A very limited number of single rooms will be available. Single room surcharge will be $100. Check here if you are interested in a single room ______ Send application, but no money to: Richard Judson Sandia National Laboratories MS-9214 Livermore, CA 94551-0969. email: rsjuds@ca.sandia.gov FAX: (510) 294-2234 Phone (510) 294-1438 Deadline for application: 1 October, 1994. Preference will be given to early respondents Decisions on attendence will be sent out by October 15 at the latest. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.12.06 CLUSTER WORKSHOP '94 ***** CANCELLED ******* Date: Dec. 6-8, 1994 If you are interested in presenting a paper at Cluster Workshop '94, and haven't done so already, please send by October 15 a proposed title and a short abstract. You should also register as soon as possible, whether planning to present a paper or not. Almost all presentation requests were honored last year. We try to schedule all the relevant and topical talks that time allows. You can get last year's schedule by anonymous ftp to ftp.scri.fsu.edu in pub/cluster-workshop.93 ------------------------------------------------------------------------------ CLUSTER WORKSHOP '94 Supercomputer Computations Research Institute Florida State University Tallahassee, Florida 32306 Tuesday, December 6 - Thursday, December 8, 1994 AGAIN THIS YEAR Special Tutorial/Vendor Day Monday, December 5, 1994 Organizers: Peter Dragovitsch (drago@scri.fsu.edu), SCRI, FSU Dennis Duke (dduke@scri.fsu.edu), SCRI, FSU Tom Green (green@scri.fsu.edu), SCRI, FSU Adam Kolawa (ukola@flea.parasoft.com), Parasoft Tim Mattson (tgm@SSD.intel.com), Intel Neil Lincoln (nrl@nips.ssesco.com), SSESCO Vaidy Sunderam (vss@mathcs.emory.edu), Emory University Louis Turcotte (turcotte@bulldog.wes.army.mil), WES Cluster Workshop '94 continues the series of cluster computing workshops held at SCRI in 1991, 1992, and 1993. The nature of the workshop (submission, sessions, proceedings) is deliberately designed to enable maximum dissemination and exchange of information in the most timely manner possible. The goal of the workshop is to bring together people who are interested in the issues of using heterogeneous clusters of computers as computational resources. This group of people would include: - computational scientists or other users who desire to exploit the power and capabilities of heterogeneous clusters as an alternative to or in conjunction with conventional supercomputers or MPP's - people interested in applying cluster computing technology to applications in the emerging National Information Infrastructure (NII) - people interested in commercial applications of cluster computing - software developers of queuing systems, parallel processing packages, and other software tools - system administrators interested in both the strategic and technical issues of running clusters, including in general any kind of heterogeneous collection of networked computers - vendors who are developing products to serve this market: (a) new generations of high performance workstations (b) new forms of packaging of workstations (c) new high speed networking products (d) new products for addressing mass storage and other I/O needs (e) any other applicable technology - persons who would like to share their experiences, and especially give critical advice on desired user requirements, shortcomings of present hardware and software configurations, successes and failures to date, overviews of planned projects, etc. Although most practical implementations of clusters to date consist of collections of RISC workstations, we are interested also in more general configurations which might include any number of distinct architectures, and a variety of new high-speed network interconnections. The format of the workshop will be to fill the day with contributed and invited talks, and to have informal evening gatherings designed to further enhance the opportunity for information exchange. We especially encourage contributions of a 'practical experience' nature, since this is likely to be of the most use to the many people who are involved in cluster computing, and will also be complimentary to the many conferences that stress more the academic side of computing and computer/computational science research. AGAIN THIS YEAR will be a special tutorial/vendor day, Monday, December 5. There will be no extra charge for registered workshop attendees for the tutorial/vendor day. Please register for the workshop using the form attached below. The 'proceedings' of the workshop will be published via anonymous ftp. We will request each speaker to send us an appropriate electronic version of his talk (ascii, postscript, tex, latex, etc.). These will then be placed on the machine ftp.scri.fsu.edu for further distribution. The proceedings of the 1991-3 meetings are already on the machine. Any questions or requests can be sent via email to cluster-workshop@scri.fsu.edu or to one of the organizers. SCRI can be reached by phone at (904)-644-1010. ============================================================================== REGISTRATION AND HOTEL INFORMATION CLUSTER WORKSHOP '94 December 5-8, 1994 PLEASE TYPE OR PRINT Name _____________________________________ Social Security Number ___________________ (your SSN is optional, but without it any request for a registration refund will be delayed) Company __________________________________ Address/Mailstop __________________________________________________ City/State/Zip/Country ____________________________________________ Phone (___)______________________ Email address _______________________________________ Workshop Program Number: 1902895 The registration fee for the workshop is $145, and includes three continental breakfasts, Tuesday and Wednesday lunches, morning and afternoon break refreshments, and the food and drink for the evening sessions. There is no extra charge for the Monday tutorial/vendor day, but attendees for that day must be registered for the whole workshop. _____ Check here if you will attend the Monday tutorials. If you want to pay by check, please print out and fill in the above registration form, including especially the Workshop Program Number, and return the registration form and (payable to FSU) fee to: Center for Professional Development and Public Service Conference Registrar Florida State University Tallahassee, Florida 32306-2027 If you want to register by credit card, you may register by email by sending back an edited form of the above registration information, as well as the following credit card information: Credit Card Name (Mastercard or Visa ONLY)_____________________________ Credit Card Number ___________________________ Name (as it appears on card) __________________________________ Expiration Date of Card _____________________ There is an additional 2% charge by the University for credit card registrations (bringing the required total to $148). Email registrations, and all other inquiries about the workshop, may be sent to: email: cluster-workshop@scri.fsu.edu, or fax: (904)-644-0098, attention of Pat Meredith Hotel Information: The workshop hotel is the Radisson, which is within walking distance of the conference center and the FSU campus. Reservations should be made by November 10. Be sure to mention Cluster Workshop '94 to get the special rate of $60 per night. Radisson Hotel 415 North Monroe Street Tallahassee, FL 32301 Phone and Fax: (904) 224-6000 or 1-800-333-3333 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: Oct. 25 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.12.09 ACES II Workshop at OSC Date: Dec. 9-10, 1994 ACES II Workshop at OSC The developers of the ACES II (Advanced Concepts in Electronic Structure) ab initio quantum chemical program system and the Ohio Supercomputer Center will present a two-day intensive workshop on the use of the ACES II program system on December 9 (Friday) and 10 (Saturday) 1994. The hours will be: Friday 10:00am to 9:00pm and Saturday 8:00am to 9:00pm. Informal lunches and dinners will be served during the workshop. The dates were chosen to accommodate people with busy schedules and to take advantage of supersaver airfares. Participants will be assigned two to a workstation to promote communication among users. We assume participants have a basic knowledge of the UNIX operating system and have performed some quantum calculations in the past, though prior exposure to ACES II is not anticipated. Brief lectures will cover essential aspects of the underlying theory and applicability of the program to solving chemical problems for molecular structure, energetics, and spectra through the use of Many-Body Perturbation Theory (MBPT), Coupled-Cluster (CC), and Density Functional Theory (DFT) methods. Most of the time will be spent in a series of self-paced laboratory exercises that are designed to familiarize participants with the use of the program for a variety of calculation types, ranging from SCF to the most advanced CC and DFT methods for the treatment of electron correl- ation. Several instructors will be available throughout the workshop to answer questions and to guide participants through the exercises. Specific topics covered will include: Input files, including Z-matrix construction Calculation of molecular energies Geometry optimizations Calculations of vibrational spectra Calculations of electronic spectra Calculations of NMR chemical shifts and spin-spin coupling constants ESR parameters (spin densities and hyperfine coupling constants) Calculations of photoelectron spectra Density Functional Theory calculations Program resource estimations The workshop will be conducted by Prof. R.J. Bartlett, Dr. J.D. Watts, Dr. N. Oliphant, and graduate students. Lecture notes, laboratory manuals, program manuals, and the recommended text will be provided. The recommended text for the workshop is : R.J. Bartlett and J.F. Stanton, "Applications of Post-Hartree-Fock Methods: A Tutorial", in Reviews of Computational Chemistry, Volume V, Edited by K.B. Lipkowitz and D.B. Boyd, VCH, New York, 1994. The registration fee is $150 for academic or industrial participants. The fee includes noon and evening meals on Friday and Saturday. A 50 percent discount is available for current OSC users and for graduate students accompanying their advisors. Upon receipt of a committed registration we will mail information to registrants. A block of rooms will be reserved at a local hotel where a minibus will be provided to transport participants. However, you are responsible for making your own travel and lodging reservations. This class is being presented due to popular demand. The class size is restricted to 20 people, so get your registration in early. Confirmation of registration will be sent immediately. Placement will be on a first-come basis. Registration will be accepted through November 15th. Cancellations will be accepted through November 10th. We reserve the right to cancel the workshop before Nov. 19 and refund the registration fee in full to those registered. For further information about the program or content of the workshop contact: aces2@qtp.ufl.edu or contact Prof. Rodney J. Bartlett, ph: (904)392-1597, Fax: (904)392-8722. Questions about registration/lodging/transportation should be directed to Aline Davis: aline@ccl.net, ph. 614-292-9248, Fax: (614)292-7168. Please cut the simple form below and send/fax it to the OSC or you can sign up for the workshop by filling the registration form via Internet using WWW client: http://www.ccl.net/aces2-workshop.html -------------------------------------------------------------------------- *** REGISTRATION FORM *** Send it to: Ohio Supercomputer Center c/o Aline Davis 1224 Kinnear Rd Columbus, OH 43212 Fax: (614)292-7168 Email: aline@ccl.net I wish to register for the upcoming ACES II Workshop. Name:_____________________________________________ Affiliation:______________________________________ Address:__________________________________________ __________________________________________ __________________________________________ Phone:_______________ Fax:______________________ Email Address:____________________________________ __ Enclosed please find a check for the registration fee. __ Enclosed please find a purchase order to cover the registration fee. __ I am registering via email of fax. My check or purchase order should be received in the next few days. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.12.17 Eurasia drug design and comp chem. Date: Dec. 17-21, 1994 There is a Eurasia conference in Kuala Lumpur 17-21 December 1994.It will have sessions on drug design and comp chem. It is sponsored by the Federation of Asian Chemical Societies and the Federation of European Chemical Societies. (contact: IKM fax 60-3-7189909) There are some lovely reorts nearby (eg the Sheraton on the island of Langkawi) for after the conference (I just came back from doing a similar thing!) [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 95.01.03 Computer Tools for Molecular Modeling Date: Jan. 3-6, 1995 Call for Papers Computer Tools for Molecular Modeling Hawaii International Conference on System Sciences - 28 Biotechnology Computing Track Maui, Hawaii, January 3 - 6, 1995 Co-chairs: Teri E. Klein, University of California, San Francisco Mark C. Surles, San Diego Supercomputer Center The 28th annual Hawaii International Conference on System Sciences (HICSS-28) announces a call for papers within the Biotechnology Computing Track on the topic of Computer Tools for Molecular Modeling. This minitrack focuses on current research in computer algorithms and systems for molecular modeling, drug design and structural biology. Computer-assisted molecular modeling is a relatively new and rapidly growing field of study. The development and integration of software tools directed at determining, manipulating, analyzing, and visualizing molecular structures are crucial to the success of biotechnology disciplines such as computer-aided drug design. The field is beginning to yield dramatic results as techniques move from theoretical research into practical problem-solving in the real world. This has spurred the development of numerous algorithms and special-purpose computer systems that cross disciplines including graphics, parallel processing, machine learning, neural networks, chemistry, molecular biology, biophysics, combinatorial databases and database design, pattern matching, user-interface design, and statistical methods. This minitrack brings computer scientists, computational chemists, and end users together to discuss novel algorithms and systems useful across these disciplines. We invite researchers working on one or more of the these areas to attend this minitrack which will provide a unique forum for cross-disciplinary collaborations and promises to advance the fields. Papers are invited that describe the design or effective use of computer tools in molecular modeling and computational chemistry. We loosely define "Computer Tools" as algorithms or systems that assist in the overall tasks of modeling. Substantial contributions that are still work in progress will be considered. Suggested topics include, but are not limited to: * molecular graphics techniques, including graphical user interfaces, surface generation and rendering, volume visualization * machine learning techniques in computational biology * systems for discovery and refinement of drugs, including, collaborative problem-solving systems, intelligent assistants, systems that integrate a wide variety of tools * design and use of databases in molecular design * computer tools for molecular modeling and protein engineering, including docking, genetic algorithms, analysis of non-static structures * computer tools for studying structure-activity relationships and homology * methods for assessing the quality of model protein structures * novel algorithms for bioinformatics and sequence alignment The twenty-eighth annual Hawaii International Conference on System Sciences (HICSS) includes a full three day conference track on Biotechnology. The Biotechnology Computing Track provides a forum for the interchange of ideas, research results, and system building activities in all areas of computation related to biology. It includes presentations of original research, tutorials, advanced seminars and a distinguished guest lecture. The conference is sponsored by the University of Hawaii in cooperation with the Association for Computing Machinery (ACM), the IEEE Computer Society, and the Pacific Research Institute for Information Systems and Management (PRIISM). HICSS provides an environment which promotes the interchanging of ideas among its 800-1000 attendees. One day of tutorials precede three days of concurrent talks in these four tracks: Architecture, Information Systems, Software Technology, and Biotechnology Computing. The Biotechnology Track will contain five minitracks covering the following areas: Computational Biology and Parallel Computing Computer Tools for Molecular Modeling Project-Oriented Databases and Knowledge Bases in Genome Research Protein Structure Prediction Stochastic Models and Grammars in Bioinformatics INSTRUCTIONS FOR AUTHORS Manuscripts should be 22-26 typewritten, double-spaced pages in 10 or 12 point type. Please do not send submissions significantly longer or shorter. 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 five reviewers. Manuscripts should include a title page that identifies the title of the paper, the full name(s) of the author(s), affiliation(s), complete mailing and electronic address(es), telephone number(s) and a 300 word abstract of the paper. Due dates -------------- April 30, 1994 An optional (encouraged) 300-word abstract May 17, 1994 Feedback to the author concerning the abstract June 7, 1994 Six copies of the manuscript August 31, 1994 Notification of accepted papers October 1, 1994 Accepted camera ready manuscripts Please send submissions and questions regarding this minitrack on Computer Tools for Molecular Modeling to: Teri E. Klein University of California, San Francisco 513 Parnassus Avenue, Box 0446 San Francisco, California 94143 (415) 476-0663 (415) 502-1755 (fax) klein@cgl.ucsf.edu surles@sdsc.edu Please send questions regarding the other minitracks in the Biotechnology Track to: Lawrence Hunter National Library of Medicine Building 38A, Mail Stop 54 Bethesda, MD 20894 USA (301) 496-9300 (301) 496-0673 (fax) (hunter@nlm.nih.gov) [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From huang@mazda.wavefun.com Mon Dec 12 17:54:59 1994 From: "Wayne Huang" Message-Id: <9412121454.ZM25551@mazda.wavefun.com> Date: Mon, 12 Dec 1994 14:54:28 -0800 To: chemistry@ccl.net Subject: 95.01.11 Computation Chemistry Workshop ------------------------------------ | COMPUTATIONAL CHEMISTRY WORKSHOP | ------------------------------------ Intensive 3-day workshops focus on the application of modern electronic structure methods to chemistry. Lectures will describe underlying theory, assess the performance of modern electronic structure methods, outline practical strategies for doing calculations, apply these methods to diverse chemical problems and illustrate graphical models on description of molecular structure, properties, chemical reactivity and selectivity. Laboratories provide hands-on experience using a wide selection of experiments, as well as ample time to explore your own chemistry. Lecturer: Prof. Warren Hehre; Lab instructor: Dr. Wayne Huang The upcoming 1995 Workshop Schedule: January Workshop: January 11, 12 & 13, 1995 February Workshop: February 1, 2 & 3, 1995 March Workshop: March 29, 30 & 31, 1995 (This is right before Anaheim ACS Meeting, Anaheim is 20 minutes from Irvine) Enrollment is strictly limited to eight people per workshop. Small class size ensures each participant their own IBM RS/6000 37T workstation and plenty of individual attention. Workshops will held at Wavefunction, Inc. Irvine, California, USA To request a workshop brochure, please send e-mail to: workshop@wavefun.com or for more information, contact: Dr. Wayne Huang Wavefunction, Inc. 18401 Von Karman, Suite 370 Irvine, CA 92715 (714)955-2120, Fax:(714)955-2118 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@ccl.net Mon Nov 7 09:33:47 1994 Date: Mon, 7 Nov 1994 09:12:38 +0500 To: chemistry@ccl.net From: gotwals@mcnc.org (Bob Gotwals) Subject: 95.01.24 Introduction to Molecular Modeling and Drug Design Introduction to Molecular Modeling and Drug Design January 24-26,1995 North Carolina Supercomputing Center Research Triangle Park, North Carolina The North Carolina Supercomputing Center (NCSC) is pleased to offer "Introduction to Molecular Modeling and Drug Design." World-renowned experts from pharmaceutical companies and academia will lecture on the state-of-the-art techniques in molecular modeling and drug design such as molecular dynamics, ligand based drug design, receptor based drug design, protein structure prediction, molecular databases, application of quantum mechanical methods to molecular modeling, and information retrieval from World Wide Web using Mosaic. In the hands-on sessions, workshop participants will learn how to apply the techniques using the state-of-the-art modeling programs from three leading software companies (Biosym Technologies, Inc., Molecular Simulations Inc. and Tripos Associates, Inc.). After completion of the workshop, participants will be able to enhance their research and shorten their drug design cycle considerably by applying the techniques learned in the workshop. Attendance will be limited to fifteen to allow adequate training to all attendees. For more information please contact Dr. Hong Ma via e-mail to hongma@ncsc.org or by calling 919-248-1176. Registration fees are $120.00 for North Carolina academic institutions, $180.00 for out-of-state academic institutions. Industrial fees are $750.00. Agenda January 24, 1995 - Tuesday ----------------- 8:30 - 8:45 AM Remarks and Course Overview 8:45 - 10:00 AM Molecular Modeling in Drug Design 10:00 - 10:15 AM Break 10:15 - 12:00 AM Lab I: Graphic Interface 12:00 - 1:00 PM Lunch 1:00 - 2:30 PM Ligand Based Drug Design 2:30 - 5:00 PM Lab II: Pharmacophore Model Generation 5:00 - 7:00 PM Dinner 7:00 - 8:00 PM Molecular Databases 8:00 - 10:00 PM Lab III: Molecular Database January 25, 1995 - Wednesday ----------------- 8:30 - 10:00 AM Molecular Mechanics and Dynamics 10:00 - 10:15 AM Break 10:15 - 12:00 AM Lab IV: Minimization and Dynamics 12:00 - 1:00 PM Lunch 1:00 - 2:00 PM Ab Initio and Semi-empirical Methods 2:00 - 2:05 PM Break 2:05 - 3:05 PM Density Functional Method 3:05 - 5:00 PM Lab V: Application of Quantum Mechanics Methods 5:00 - 7:00 PM Dinner 7:00 - 10:00 PM Optional Lab Time January 26, 1995 - Thursday ----------------- 8:30 - 10:00 AM Protein Structure Prediction 10:00 - 12:00 AM Lab VI: Protein Structure Prediction 12:00 - 1:00 PM Lunch 1:00 - 2:00 PM Receptor Based Drug Design 2:00 - 4:00 PM Lab VII: Receptor Based Drug Design 4:00 - 5:15 PM Drug Design -- A Practical Example LECTURERS: Mike Agostino Glaxo Inc. (RTP, NC) Webb Andrews Burroughs Wellcome (RTP, NC) Frank Brown Glaxo Inc. (RTP, NC) Lee Bartolotti North Carolina Supercomputing Center (RTP, NC) Alexander Tropsha School of Pharmacy, University of North Carolina (Chapel Hill, NC) Mike Mitchell Becton Dickinson Research Center (RTP, NC) Mark Murcko Vertex (Cambridge, MA) Lee Pedersen Department of Chemistry, University of North Carolina (Chapel Hill, NC) INSTRUCTORS: Lee Bartolotti North Carolina Supercomputing Center (RTP, NC) Hong Ma North Carolina Supercomputing Center (RTP, NC) Scott Kahn Molecular Simulations Inc. K. Raghavan Biosym Technologies, Inc Chris Van Dyke Tripos Associates, Inc. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From hongma@mcnc.org Wed Dec 7 13:38:29 1994 Date: Wed, 7 Dec 1994 13:38:18 -0500 From: Hong Ma Message-Id: <199412071838.NAA06126@robin.mcnc.org.mcnc.org> To: chemistry@ccl.net Subject: 95.01.31 Second offering of Molecular Modeling Workshop Due to the overwhelming response to the announcement of our Molecular Modeling and Drug Design workshop on Jan. 24 - 26, we are offering another class on Jan. 31 - Feb. 2. Introduction to Molecular Modeling and Drug Design January 31- February 2, 1995 North Carolina Supercomputing Center Research Triangle Park, North Carolina The North Carolina Supercomputing Center (NCSC) is pleased to offer "Introduction to Molecular Modeling and Drug Design." World-renowned experts from pharmaceutical companies and academia will lecture on the state-of-the-art techniques in molecular modeling and drug design such as molecular dynamics, ligand based drug design, receptor based drug design, protein structure prediction, molecular databases, application of quantum mechanical methods to molecular modeling, and information retrieval from World Wide Web using Mosaic. In the hands-on sessions, workshop participants will learn how to apply the techniques using the state-of-the-art modeling programs from three leading software companies (Biosym Technologies, Inc., Molecular Simulations Inc. and Tripos Associates, Inc.). After completion of the workshop, participants will be able to enhance their research and shorten their drug design cycle considerably by applying the techniques learned in the workshop. Attendance will be limited to fifteen to allow adequate training to all attendees. For more information please contact Dr. Hong Ma via e-mail to hongma@ncsc.org or by calling 919-248-1176. Registration fees are $120.00 for North Carolina academic institutions, $180.00 for out-of-state academic institutions. Industrial fees are $750.00. Agenda January 31, 1995 - Tuesday ----------------- 8:30 - 8:45 AM Remarks and Course Overview 8:45 - 10:00 AM Molecular Modeling in Drug Design 10:00 - 10:15 AM Break 10:15 - 12:00 AM Lab I: Graphic Interface 12:00 - 1:00 PM Lunch 1:00 - 2:30 PM Ligand Based Drug Design 2:30 - 5:00 PM Lab II: Pharmacophore Model Generation 5:00 - 7:00 PM Dinner 7:00 - 8:00 PM Molecular Databases 8:00 - 10:00 PM Lab III: Molecular Database February 1, 1995 - Wednesday ----------------- 8:30 - 10:00 AM Molecular Mechanics and Dynamics 10:00 - 10:15 AM Break 10:15 - 12:00 AM Lab IV: Minimization and Dynamics 12:00 - 1:00 PM Lunch 1:00 - 2:00 PM Ab Initio and Semi-empirical Methods 2:00 - 2:05 PM Break 2:05 - 3:05 PM Density Functional Method 3:05 - 5:00 PM Lab V: Application of Quantum Mechanics Methods 5:00 - 7:00 PM Dinner 7:00 - 10:00 PM Optional Lab Time February 2, 1995 - Thursday ----------------- 8:30 - 10:00 AM Protein Structure Prediction 10:00 - 12:00 AM Lab VI: Protein Structure Prediction 12:00 - 1:00 PM Lunch 1:00 - 2:00 PM Receptor Based Drug Design 2:00 - 4:00 PM Lab VII: Receptor Based Drug Design 4:00 - 5:15 PM Drug Design -- A Practical Example LECTURERS: Mike Agostino Glaxo Inc. (RTP, NC) Webb Andrews Burroughs Wellcome (RTP, NC) Frank Brown Glaxo Inc. (RTP, NC) Lee Bartolotti North Carolina Supercomputing Center (RTP, NC) Alexander Tropsha School of Pharmacy, Univeristy of North Carolina (Chapel Hill, NC) Mike Mitchell Becton Dickinson Research Center (RTP, NC) Mark Murcko Vertex (Cambridge, MA) Lee Pedersen Department of Chemistry, University of North Carolina (Chapel Hill, NC) INSTRUCTORS: Lee Bartolotti North Carolina Supercomputing Center (RTP, NC) Hong Ma North Carolina Supercomputing Center (RTP, NC) K. Raghavan Biosym Technologies, Inc. Scott Kahn Molecular Simulations Inc. Chris Van Dyke Tripos Associates, Inc. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From huang@mazda.wavefun.com Mon Dec 12 17:54:59 1994 From: "Wayne Huang" Message-Id: <9412121454.ZM25551@mazda.wavefun.com> Date: Mon, 12 Dec 1994 14:54:28 -0800 To: chemistry@ccl.net Subject: 95.02.01 Computation Chemistry Workshop ------------------------------------ | COMPUTATIONAL CHEMISTRY WORKSHOP | ------------------------------------ Intensive 3-day workshops focus on the application of modern electronic structure methods to chemistry. Lectures will describe underlying theory, assess the performance of modern electronic structure methods, outline practical strategies for doing calculations, apply these methods to diverse chemical problems and illustrate graphical models on description of molecular structure, properties, chemical reactivity and selectivity. Laboratories provide hands-on experience using a wide selection of experiments, as well as ample time to explore your own chemistry. Lecturer: Prof. Warren Hehre; Lab instructor: Dr. Wayne Huang The upcoming 1995 Workshop Schedule: January Workshop: January 11, 12 & 13, 1995 February Workshop: February 1, 2 & 3, 1995 March Workshop: March 29, 30 & 31, 1995 (This is right before Anaheim ACS Meeting, Anaheim is 20 minutes from Irvine) Enrollment is strictly limited to eight people per workshop. Small class size ensures each participant their own IBM RS/6000 37T workstation and plenty of individual attention. Workshops will held at Wavefunction, Inc. Irvine, California, USA To request a workshop brochure, please send e-mail to: workshop@wavefun.com or for more information, contact: Dr. Wayne Huang Wavefunction, Inc. 18401 Von Karman, Suite 370 Irvine, CA 92715 (714)955-2120, Fax:(714)955-2118 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ceniai!qct@web.apc.org Sat Dec 24 00:28:59 1994 From: qct@ceniai.cu (Lab. Quimica Computacional y Teorica/Fac.Quimica/UH) Message-Id: <9412231752.AA11731@ceniai.cu> Subject: 95.02.05 Computational Quantum Chemistry School, Havana, Cuba To: chemistry@ccl.net Date: Fri, 23 Dec 94 12:52:45 EST Havana, December 23 I ESCUELA IBEROAMERICANA DE QUIMICA COMPUTACIONAL Y DISENYO MOLECULAR Y VI ESCUELA CUBANA DE QUIMICA TEORICA ----------------------------------------------------------- El Laboratorio Iberoamericano de Quimica Computacional y Disenyo Molecular, la Facultad de Quimica de la Universidad de la Habana, y la Sociedad Cubana de Quimica se complacen en anunciar la I Escuela Iberoamericana de Quimica Computacional y Disenyo Molecular y la VI Escuela Cubana de Quimica Teorica, que tendran lugar en La Habana, Cuba, entre el 5 y el 16 de Febrero de 1996. En la Escuela se impartira un Curso Basico: Metodos de la Quimica Computacional y Teorica en Medios de Computo de Amplio Acceso. Prof. Luis A. Montero, Universidad de la Habana, La Habana, Cuba. y varios Cursos Especializados cuyos titulos tentativos son los siguientes: 1. Calculo de Modos de Vibracion en Moleculas Complejas al Nivel Ab Initio. Prof. Vicente Botella, Consejo Superior de Ivestigaciones Cientificas, Madrid, Espanya. 2. Calculos de Semejanza Molecular Cuantica como Instrumento de Disenyo Molecular. Prof. Ramon Carbo, Universidad de Girona, Girona, Espanya. 3. Metodologia de los Calculos Ab Initio. Prof. Jaime Fernandez Rico, Universidad Autonoma de Madrid, Madrid, Espanya. 4. Aplicaciones de la Quimica Cuantica a las Espectroscopias Magneticas (RMN, RSE). Prof. Carlos Sieiro, Universidad Autonoma de Madrid, Madrid, Espanya. 5. Calculo de Reacciones Quimicas sobre Zeolitas. Prof. Luis Rene Sierra, Instituto Superior de Ciencias y Tecnologia Nuclear, La Habana, Cuba. 6. Espectroscopia Teorica del Infrarojo Lejano. Prof. Yves G. Smeyers, Consejo Superior de Investigaciones Cientificas, Madrid, Espanya. Organizacion: El curso basico se llevara a cabo en la semana lectiva del dia 5 al 9 de febrero y los cursos especializados cubriran la semana del 12 al 16 del propio mes. Existen varias modalidades de participacion y matricula, cuyas tarifas son las siguientes: Matricula Matricula y Solamente Manutencion Curso Basico US$ 200.00 US$ 350.00 Curso Especializado US$ 200.00 US$ 350.00 Escuela Completa US$ 300.00 US$ 600.00 El pago de la matricula da derecho a la participacion en todas las actividades programadas dentro de la parte correspondiente de la Escuela. La manutencion consiste en alojamiento y alimentacion en residencias universitarias por 6 o 14 dias, segun el caso, asi como la transportacion en La Habana para las actividades lectivas en los horarios establecidos. Se programaran actividades suplementarias y de recreacion que puedan estar sujetas a cargos adicionales. Para los residentes en Cuba las cantidades anteriores se expresan en pesos cubanos, salvo que el Comite Organizador indique otra cosa con anterioridad a la celebracion de la Escuela. Por el momento no se dispone de posibilidad alguna de beca a los participantes por parte de los organizadores. No obstante, se mantendra informados a los inscritos con respecto a las posibilidades que puedan abrirse al respecto en el futuro. Asi mismo, el Comite Organizador se ofrece para facilitar la gestion ante terceros de cualquier proposicisn por parte de los interesados. Inscripcion: Los interesados deben hacer llegar los siguientes datos a nuestras oficinas del Comite Organizador antes del 31 de Mayo de 1995 a fin de mandarles la informacion suplementarian: Nombre: Institucion: Direccion: Telefono: E-Mail: FAX: La direccion de las oficinas del Comite Organizador es la siguiente: Laboratorio de Quimica Computacional y Teorica Facultad de Quimica Universidad de la Habana, La Habana 10400, Cuba Telef: (537) 70 3922, 79 4734, 79 6159, 78 1263, 33 3502 Fax: (537) 33 3503 E-Mail: qct@ceniai.cu Comite Organizador: Luis A. Montero, presidente Luis Rene Sierra, vicepresidente Massiel Alvarez, secretaria Juan Raul Alvarez Idaboy Irina Diaz Jorge Llano Mario Piriz [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From anthony.scott@anu.edu.au Tue Jun 21 02:21:46 1994 From: anthony.scott@anu.edu.au (Anthony P Scott) Subject: 95.02.12 6th Australian Conference on Chemical Reaction Dynamics To: CHEMISTRY@ccl.net Date: Tue, 21 Jun 1994 15:36:36 +1000 (EST) Date Feb. 12-16, 1995 AUSTRALIAN CONFERENCE ON PHYSICAL CHEMISTRY incorporating the SIXTH AUSTRALIAN CONFERENCE ON CHEMICAL REACTION DYNAMICS The Australian National University, Canberra, Australia 12 to 16 February 1995. Sponsored by: The Physical Chemistry Division of the Royal Australian Chemical Institute ****************************************** The agenda for this meeting will cover a wide range of topics in chemical kinetics and reaction dynamics, statistical mechanics and quantum chemistry. The format will be that of previous meetings, along lines similar to a Gordon Conference. In addition to contributed papers and posters, there will be a number of invited talks. Speakers from outside Australia who have already accepted invitations to speak include: P.F. Barbara University of Minnesota T.H. Dunning Batelle Pacific Northwest Laboratories P. Gill Massey University M. Head-Gordon University of California, Berkeley W.H. Miller University of California, Berkeley G.M. Nathanson University of Wisconsin, Madison D. Nesbitt University of Colorado, Boulder S. Nordholm University of Goteborg S. Nose Keio University H. Reisler University of Southern California, LA H.F. Schaefer III University of Georgia P.R. Taylor San Diego Supercomputer Center J. Troe University of Gottingen R.O. Watts University of Washington B. Widom Cornell University J. Wolfrum University of Heidelberg ****************************************** Anyone who has not attended this series of meetings previously, but wishes to receive a registration form and further details of the conference, should contact the Conference Chairman: Dr Michael A. Collins Research School of Chemistry E-mail: acopc@rsc.anu.edu.au The Australian National University Fax: 61 6 249 0750 Canberra ACT 0200 Australia Phone: 61 6 249 3254 ############################################################################# [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][ From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 95.02.14 Daylight User Group Meeting: MUG '95 Date: Feb. 14-17, 1995 Daylight Chemical Information Systems, Inc. ANNOUNCEMENT Daylight User Group Meeting: MUG '95 February 14-17, 1995 Santa Fe, NM You are invited to join other Daylight software users at the ninth annual user-group meeting. Sessions taking place over four days will include tutorials, introduction of new software, user presentations, and future developments. The meeting will take place at the Eldorado Hotel, 309 W. San Francisco St., two blocks from the Plaza. Registration fee is $300 for all four days. Prices include breakfast, lunch and a banquet dinner Wednesday evening. Call for academic discount and any other arrangements. Registration: Please complete this form and mail it with fees to the Irvine Daylight office. Hotel reservations should be made directly with the Eldorado Hotel at 800-955-4455. Ask for the Daylight "MUG '95 Meeting" rate. Rooms (single or double) are $99/night + tax. Name ______________________________________________________ Organization ______________________________________________ Email ____________________________ Phone ____________________________ Address ___________________________________________________ ___________________________________________________ ___________________________________________________ Planned days of attendance: Tuesday, February 14 _____ Wednesday, February 15 _____ Thursday, February 16 _____ Friday, February 17 _____ What Daylight software do you use (version & programs)? What do you hope to gain from this meeting? Would you like to give a talk or poster? Send this completed form with fee to: Daylight CIS, Inc. 18500 Von Karman Ave., #450 Irvine, CA 92715 (714) 476-0451 (714) 476-0654 (fax) ------------------------------------------------------------------------------- [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][ From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 95.03.20 APPLICATIONS OF ARTIFICIAL NEURAL NETWORKS TO CHEMICAL SYS Date: March 20-24, 1995 CALL FOR CONTRIBUTED PAPERS National Meeting of the American Physical Society March 20-24, 1995 San Jose, CA ------------------------------------------------------------------------------- We have a limited number of time-slots available for contributed papers to the FIRST APS SYMPOSIUM ON APPLICATIONS OF ARTIFICIAL NEURAL NETWORKS AND OTHER AI PROCEDURES TO CHEMICAL SYSTEMS If you wish to contribute, please contact by November 15, 1994, with tentative title of presentation: Jerry A. Darsey Symposium Ogranizer Department of Chemistry University of Arkansas at Little Rock 2801 So. University Ave. Little Rock, AR 72204-1099 Ph: (501) 569 8828 Fax: (501) 569 8838 e-mail: jadarsey@ualr.edu Session Chairs: --------------- Dr. Don W. Noid, Chemical Division, Oak Ridge National Laboratory Dr. B. K. Rao, Physics Department, Virginia Commonwealth University Invited Talks: -------------- Dr. Robert Shelton, NASA Johnson Space Center, "A Hybrid Architecture for Neural Networks" Dr. Bobby Sumpter, Oak Ridge National Laboratory,"Computational Neural Networks as Tools for Predicting Materials Properties" Dr. Venkat Venkatasubramanian, Purdue University,"Computer-Aided Molecular Design Using Neural Networks and Genetic Algorithms" Dr. T. A. Roppel, Auburn University,"A Neural Network Used to Interpret Data from an Array of Chemical Probes" Dr. Larry Liebovitch, Florida Atlantic University,"Computing the Motions in Molecules Using Neural Networks" [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From huang@mazda.wavefun.com Mon Dec 12 17:54:59 1994 From: "Wayne Huang" Message-Id: <9412121454.ZM25551@mazda.wavefun.com> Date: Mon, 12 Dec 1994 14:54:28 -0800 To: chemistry@ccl.net Subject: 95.03.29 Computation Chemistry Workshop ------------------------------------ | COMPUTATIONAL CHEMISTRY WORKSHOP | ------------------------------------ Intensive 3-day workshops focus on the application of modern electronic structure methods to chemistry. Lectures will describe underlying theory, assess the performance of modern electronic structure methods, outline practical strategies for doing calculations, apply these methods to diverse chemical problems and illustrate graphical models on description of molecular structure, properties, chemical reactivity and selectivity. Laboratories provide hands-on experience using a wide selection of experiments, as well as ample time to explore your own chemistry. Lecturer: Prof. Warren Hehre; Lab instructor: Dr. Wayne Huang The upcoming 1995 Workshop Schedule: January Workshop: January 11, 12 & 13, 1995 February Workshop: February 1, 2 & 3, 1995 March Workshop: March 29, 30 & 31, 1995 (This is right before Anaheim ACS Meeting, Anaheim is 20 minutes from Irvine) Enrollment is strictly limited to eight people per workshop. Small class size ensures each participant their own IBM RS/6000 37T workstation and plenty of individual attention. Workshops will held at Wavefunction, Inc. Irvine, California, USA To request a workshop brochure, please send e-mail to: workshop@wavefun.com or for more information, contact: Dr. Wayne Huang Wavefunction, Inc. 18401 Von Karman, Suite 370 Irvine, CA 92715 (714)955-2120, Fax:(714)955-2118 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][ From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 95.04.02 National American Chemical Society Meeting Date: April 2-6 1995 April 2 - April 7 Spring 1995 American Chemical Society National Meeting Anaheim, CA ===================================================================== I have enclosed the tentative (tentatively final?) schedule of symposia and sessions for the Division of Computers in Chemistry at the Spring 1994 American Chemical Society Meeting in Anaheim (2-7 April 1995). There may still be minor tweeks and changes, but should not change drastically. This is also a good opportunity to point out abstracts for presentations (oral and poster) are due to the respective symposium chair by 28 October (on official ACS abstract form). If you wish to participate in one of the symposia and don't know who the organizer is, please contact me. George Famini COMP Program Chair 209th ACS National Meeting, Anaheim 209th ACS National Meeting, Anaheim, CA Division of Computers In Chemistry G. R. Famini, US Army, Session Title Cosponsor ing SUNDAY, APRIL 2 - AM A.Combinatorial Synthesis Division of Organic Chemistry B.Conformational Analysis Division of Carbohydrate Chemistry SUNDAY, APRIL 2 - PM A.Application of Parallel Computing to Computational Chemistry B.Conformational Analysis MONDAY, APRIL 3 - AM A.Combinatorial Synthesis Division of Organic Chemistry B.Conformational Analysis C.Density Functional Theory in Division of Chemistry Physical Chemistry MONDAY, APRIL 3 - PM A.Application of Parallel Chemistry B.Conformational Analysis C.Molecular Modeling for the Bench Division of Chemist Chemical Information MONDAY, APRIL 3 - EVE Sci-Mix 7:00 PM TUESDAY, APRIL 4 - AM A.Density Functional Theory in Division of Chemistry Physical Chemistry B.Computers in Chemistry Award Symposium Honoring Peter Kollman (Sponsored by Digital Equipment Corporation) C.Molecular Modeling for the Bench Division of Information TUESDAY, APRIL 4 - PM A.Genetic Algorithms in Chemistry B.Conformational Analysis C.Molecular Modeling for the Bench Division of Chemist Chemical Information TUESDAY, APRIL 4 - EVE General Poster Session 7:00 PM WEDNESDAY, APRIL 5 - AM A.Artifical Intelligence in Chemistry B.Molecular Modeling for the Bench Division of Chemist Chemical Information WEDNESDAY, APRIL 5 - PM A.Genetic Algorithms in Chemistry B.Density Functional Theory in Division of Chemistry Physical Chemistry C.General Oral THURSDAY, APRIL 6 - AM A.Artifical Intelligence in Chemistry B.Data-Flow Programming and Molecular Visualization THURSDAY, APRIL 6 - PM A.Artifical Intelligence in Chemistry B.Data-Flow Programming and Molecular Visualization C.General Oral ============================================================ DENSITY FUNCTIONAL THEORY IN CHEMISTRY Including electronic structure and statistical mechanics methodology and applications April 2 - April 7 Spring 1995 American Chemical Society National Meeting Anaheim, CA Both poster and oral contributions will be accepted. Authors should indicate their choice. The number of oral contributions is limited. Contributions not placed in oral sessions will be placed in the poster session. Cosponsored by the Divisions of Computers in Chemistry and Physical Chemistry Send abstracts on official ACS forms (available from organizers) to: Professor Brian Laird, Department of Chemistry, The University of Kansas, Lawrence, Kansas USA 66045-0046 (913) 864-4632 laird@pilsner.chem.ukans.edu or Dr. Rick Ross, PPG Industries, P.O. Box 9, Allison Park, PA USA 15101 (412) 492-5359; rickr@ppg.scripps.edu or Professor Tom Ziegler, Department of Chemistry, University of Calgary, Calgary, Alberta, Canada T2N 1N4 (403) 220-5368 ziegler@zinc.chem.ucalgary.ca ***** DEADLINE FOR ABSTRACTS: OCTOBER 29, 1994 ***** ==================================================================== SYMPOSIUM ANNOUNCEMENT AND CALL FOR PAPERS Parallel Computing in Computational Chemistry American Chemical Society Meeting Anaheim, CA April 2 - 7, 1995 Purpose: This workshop will review the practice of computational chemistry on parallel computers. Papers are solicited that deal with any aspect of using parallel or distributed computers to solve chemistry problems. Sponsor: The Computers in Chemistry Division of the American Chemical Society. The symposium will be part of the COMP division program at the Spring (April 2-7) 1995 meeting of the American Chemical Society in San Diego, CA. While several invited papers are planned, there should be plenty of room for additional speakers as well. I need 150 word abstracts no later than October 15, 1994. To help with planning, however, I need to know by the end of July if you plan to submit an abstract. Timothy G. Mattson Intel, Supercomputer Systems Division 5200 N.E. Elam Young Parkway Mail Stop C06-09 Hillsboro, OR 97124 - 6497 tgm@ssd.intel.com ==================================================================== Call for Papers Symposium on the Application of Genetic/Evolutionary Algorithms in Computer-Aided Chemsitry to be held at the National American Chemical Society Meeting Anaheim, CA April 2-6, 1995 Sponsored by the Division of Computers in Chemistry Focus: This symposium is open to any "flavor" of Genetic/Evolutionary Algorithms that can be applied to any area of Computer-Aided Chemistry. This includes Evolutionary Programming; Extended Genetic Searches; and Standard, Messy, Parallel, Adaptive-Parallel, or Meta Genetic Algorithms. The emphasis should be on how these algorithms can be applied to a given problem. Papers dealing mainly with the results obtained from these algorithms to a particular problem (e.g. QSAR, substructure searches, conformational searches, or training neural nets) should be presented in a symposium focusing on that problem. For additional information, contact Brian T. Luke IBM, MLM/078 Neighborhood Rd. Kingston, NY 12401 email btluke@vnet.ibm.com Please include your email address in the body of any correspondence. Thanks. ==================================================================== SYMPOSIUM ON APPLICATIONS AND METHODS FOR CONFORMATIONAL ANALYSIS to be held at the National American Chemical Society Meeting in Anaheim, CA April 2-6 1995 (Sponsored by the Division of Computers in Chemistry) Focusing on: New Methods for Conformational Searching The Effects of Solvent on Conformational Preference Conformational Preference of Macromolecules Conformational Preference of Small Molecules The Effects of Conformation on Binding, Reactivity and Physicochemical Properties For Additional Information, contact George R. Famini Joseph J. Urban U.S. Army Edgewood RDE Center SCBRD-RTC (E3160) Aberdeen Proving, MD 21010 SYMPOSIUM ANNOUNCEMENT AND CALL FOR PAPERS Applications of Computers in Molecular Diversity and Combinatorial Chemistry to be held at the National American Chemical Society Meeting Anaheim, CA April 2-7, 1995 Sponsored by the Division of Computers in Chemistry This symposium will cover all aspects of computational chemistry applied to the field of molecular diversity and combinatorial chemistry. This includes design and analysis of combinatorial libraries, design of conformationally constrained libraries, computational measures of diversity, and others. New algorithms and applications of existing algorithms are welcome. This symposium is being held in conjunction with the Combinatorial Chemistry symposium sponsored by the Organic Division. The due date for 150 word abstracts is October 15, 1994. For planning purposes, however, please let me know if you plan to submit an abstract no later than July 15, 1994. David C. Spellmeyer Chiron Corporation 4560 Horton Street Emeryville, CA 94608 Voice: (510)-601-3313 Fax: (510)-601-3360 email: davids@chiron.com =============================================== C A L L F O R P A P E R S Joint Symposium ACS Polymer Division APS Division of High Polymer Physics Computer Modeling of Polymers in the Solid State ACS National Meeting Anaheim, CA April 2-7, 1995 Contributions are solicited in the applications of computer modeling to the study of polymers in the solid state. Contributions on crystalline, amorphous, elastomeric, liquid crystal, and biological polymers, as well as their chemical, mechanical, electronic and optical properties are welcome. Topics will include computational techniques such as molecular mechanics, molecular dynamics, molecular orbital, ab initio, monte carlo, mean field, genetic algorithms, QSPR and visualization. Studies combining computational and experimental approaches are also solicited. Invited Speakers R. Boyd J. Blackwell K. Dill W. Goddard M. Gordon S. Krimm D. Rigby H. Scheraga U. Suter K. Tashiro A. Windle D. Yoon G. Zerbi Symposium Organizers B. L. Farmer, University of Virginia (804-924-0605) e-mail: farmer@virginia.edu R. K. Eby, University of Akron (216-972-7539) e-mail: eby@eby.polymer.uakron.edu W. W. Adams, Air Force Wright Laboratory (513-255-2110x3171) e-mail: adamsww@ml.wpafb.af.mil R. Pachter, Air Force Wright Laboratory (513-255-2110x3158) e-mail: pachterr@ml.wpafb.af.mil Persons interested in contributing papers or posters to the symposium should contact the organizers as soon as possible. *-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-* Barry L. Farmer (804) 924-0605 FAX: (804) 982-5660 Materials Science, Room 201 UVA SEAS ================================================================================= SYMPOSIUM ANNOUNCEMENT AND 1st CALL FOR PAPERS SYMPOSIUM ANNOUNCEMENT and Call for Papers Data Flow Programming and Visualization in Chemistry American Chemical Society Meeting Anaheim, CA April 2 - 7, 1995 Purpose: This symposium will focus on the use of data flow programming paradigms such as, but not limited to, AVS, Explorer, and Data Explorer for the rapid prototyping, development, and coding of tools used in computational chemistry, particularly for visualization. Presentations will include software development as well as applications. Sponsors: This symposium is jointly sponsored by the Computers in Chemistry Division of hte American Chemical Society and by the Molecular Graphics Society. The symposium will be part of the COMP division program at the Spring (April 2 - 7) 1995 meeting of the American Chemical Society in Anaheim, CA. Organizers: This symposium is organized by Dr. Douglas A. Smith of Concurrent Technologies Corporation, Dr. George Famini of ERDEC, U.S. Army, and Dr. Arthur Olson of the Scripps Institute. Publication of Proceedings: The sponsors have arranged to have papers based on the presentations published in a special issue of the Journal of Molecular Graphics. Interested parties should contact Dr. Smith using the information below as soon as possible. Abstracts of no more than 150 words should be supplied no later than October 20, 1994 on ACS abstract forms. You can obtain these forms by calling the ACS at 202-872-4396. -- Douglas A. Smith Theoretical Chemist Concurrent Technologies Corporation 1450 Scalp Avenue Johnstown, PA 15904 voice: (814) 269-2545 fax: (814) 269-2798 email: theochem@ctc.com ====================================================================== MOLECULAR MODELING FOR BENCH CHEMISTS American Chemical Society Meeting anaheim, ca april 2 - 7, 1995 Purpose: Once a forte of professional Molecular Modelers, molecular modeling techniques have become increasingly acceptable and popular among experimental chemists. The Experimental (Bench) Chemists are using modeling for structure prediction, structure elucidation, lead generation, activity prediction, property prediction etc. The purpose of this Symposium is to bring together Bench Chemists and Computational Chemists who have written or used bench chemistry related computational tools and explore the state of the art in molecular modeling for bench chemists. Invitation: All papers that fit the purpose mentioned above are invited. The target audience includes (but is certainly not limited to), computational chemists, medicinal bench chemists, synthetic organic and inorganic chemists, researchers in the area of QSAR, QSPR, etc. Sponsor: The Computers In Chemistry Division of the American Chemical Society. The symposium will be part of the COMP division program at the Spring (April 2-7) 1995 meeting of the American Chemical Society In Anaheim, Ca. Deadline: I need to have an estimate of no. of speakers by August 17. I realize that this is a relatively short notice. However, all you need to do by August 17, is send me the following information: Name: Institution/Organization Name: Topic: Summary: A two line summary of what the talk will be about Contact Address: Please send above information to: Ajay Shah E-mail: avs@biosym.com Fax: (619) 458-0136 Or mail it to: Ajay Shah 9685, Scranton Road, San Diego, CA 92121-3752 ============================================================= SYMPOSIUM ANNOUNCEMENT and FINAL Call for Papers Application of Genetic/Evolutionary Algorithms in Computer-Aided Chemistry American Chemical Society Meeting Anaheim, CA April 2-7, 1995 Purpose: This symposium will examine the applications of Genetic Algorithms (Standard, Parallel, Adaptive Parallel, Messy and Meta), Extended Genetic Searches, and/or Evolutionary Programming to any area if Computer-Aided Chemistry. This includes, but is not limited to, substructure searching, QSAR/QSPR studies, intermolecular interactions (e.g. docking simulations), conformational searches. Sponsers: This symposium is sponsered by the Computers in Chemistry Division of the American Chemical Society. I need a 150 word abstract no later than October 28, 1994. Abstract Forms can be obtained from the ACS by calling 202-872-4396. Brian T. Luke IBM Corporation, MS 078 Neighborhood Road Kingston, NY 12401 btluke@vnet.ibm.com [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 95.04.27 IASTED Int. Conf. MODELLING AND SIMULATION Date: April 27-29, 1995 SPONSORS: The International Association of Science and Technology for Development (IASTED) - Technical Committee on Modelling and Simulation The International Society for Mini and Microcomputers (ISMM) SCOPE: * Modelling * Animation * Simulation * Visualization * Hardware * Multimedia * Languages * Bond graphs * Numerical methods * Petri nets * Analysis * Stochastic processes * Neural networks * Parallel processing * Design * Distributed processing APPLICATIONS: * Aerospace * Economics * Biotechnology * Control * Reliability * Nuclear reactors * Computers * Quality control * VLSI * Networks * Robotics * Heat transfer * Biomedical systems * Manufacturing * Biomechanics * Healthcare * Circuits and systems * Fluid flow * Chemical engineering * Signal processing * Flight simulators * Civil engineering * Transportation * Airports * Energy systems * Education * Harbours * Power systems * Risk and decision * Others * Environmental systems * Operations research INTERNATIONAL PROGRAM COMMITTEE: M. Alam USA C. Doumanidis USA R.W. Eyerly USA M.H. Hamza Canada C. Hou USA J. Ishii Japan D.O. Koval Canada M. Lotfalian USA M.H. Mickle USA L.C. Monticone USA N.M. Namazi USA S. Popovich Canada K.R. Sliwa Mexico A. Sloley USA S. Szpakowicz Canada S. Vemuru USA D. Wang USA T. Wu P.R. China D. Yoon USA SUBMISSION OF PAPERS: Three copies of the full manuscripts, having a maximum of 12 pages, are to be received by the IASTED Secretary Anaheim not later than November 15, 1994. The papers that may be submitted should not have been previously published, nor should they be presently under review for publication in a journal or for a conference. Papers accepted by the International Program Committee will be categorized as regular or short papers. Please supply four keywords to indicate the area of the paper and provide the name, address, affiliation, telephone and fax numbers of the main author and of the author expected to present the paper. Persons wishing to organize a session or to present half-day tutorials should submit a proposal to the Secretary by November 15, 1994. The preregistration fee is expected to be approximately $US 400. This covers the registration, dinner on April 28, 1995, refreshments and one volume of the proceedings. Authors will be requested to preregister. ****** IMPORTANT DEADLINES ****** November 15, 1994 - Submission of papers February 1, 1995 - Notification of acceptance March 15, 1995 - Camera ready manuscripts due ADDRESS: IASTED Secretariat - MS'95 1811 West Katella Avenue, Suite 101 Anaheim, California 92804 USA Tel: 1-800-995-2161 Fax: (714) 778-5463 Email: iasted@orion.oac.uci.edu [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@ccl.net Wed Nov 23 14:18:59 1994 From: Message-Id: <199411231906.AA08248@interlock.lubrizol.com> Date: Wed, 23 Nov 1994 13:35:34 -0500 To: chemistry@ccl.net Subject: 95.05.31 ACS Central Regional Meeting ************************************************************************** CALL FOR PAPERS Symposium on Industrial Applications of Quantum Chemistry 27th ACS Central Regional Meeting Akron, Ohio May 31 - June 2, 1995 Technical papers and poster presentations are invited on industrial or commercial applications of quantum mechanics to all areas of chemistry, including analytical, physical, inorganic, organic, solid state, polymer, physical, and biochemistry. The symposium will be held on Thursday, June 1 and the morning of Friday, June 2. Invited speakers include: Ernest R. Davidson, Indiana University David A. Dixon, DuPont Michel Dupuis, IBM Corporation John McKelvey, Eastman Kodak Nelson G. Rondon, The Dow Chemical Company Rick Ross, PPG Industries The meeting, which is hosted by the ACS Akron Section, will be held in the new convention facility, the J.S. Knight Center, located near the University of Akron. Send abstracts and three copies (original on ACS Abstract Form) by January 9, 1995, to: Anne M. Chaka Research Division The Lubrizol Corporation 29400 Lakeland Boulevard Wickliffe, Ohio 44092-2298 216-943-1200 x2027 chaka@lubrizol.com ****************************************************************************** P.S. One of the main goals of the symposium is to facilitate communication and exchange between industry and academia so that the latest theoretical techniques can be used to solve problems of commercial importance. For those in industry with little or no experience in quantum chemistry, an ACS short course on Quantum Mechanics will be held before the meeting on May 30th in Akron. The course is intended to serve as an introduction to basic molecular orbital theory and how it can be applied to chemical problems. Topics to be covered will include semiempirical and ab initio methods (Hartree-Fock and Density Functional Theory), basis sets, reaction mechanisms, transition state theory, spectroscopy, and thermodynamic properties. For more information about the short course, contact Anne Chaka. ****************************************************************************** *************** Call for Papers *************** CHEMICAL INFORMATION A symposium of the 27th Central Regional Meeting of the American Chemical Society, May 31, 1995, Akron, Ohio Invited speakers: Gary Wiggins, Head, Chemistry Library, (to date) Indiana University Jan Labanowski, Senior Supercomputer Specialist and Moderator, Computational Chemistry List, Ohio Supercomputer Center Tom Sanville, Executive Director, OhioLINK Oral (15 minutes) and poster papers are being solicited for this day long symposium on online chemical information. Submit abstracts by JANUARY 15 (in standard ACS form) to: Prof. Peter Rinaldi Department of Chemistry The University of Akron Akron, Ohio 44325-3601 For more information contact the symposium organizer, Dave Ewing: ewing@jcvaxa.jcu.edu or (216) 397-4241. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 95.05.10 Symposium on Computerized Chemical Data Standards: Date: May 10-12, 1995 Second International Symposium on Computerized Chemical Data Standards: Databases, Data Interchange, and Information Systems. May 10-12, 1995 Chemical Abstracts Service Columbus, Ohio Papers are solicited for the Second International Symposium on Computerized Chemical Data Standards: Databases, Data Interchange, and Information Systems, sponsored by ASTM (American Society for Testing and Materials) Committee E49 on Computerization of Material and Chemical Property Data. The symposium will be held May 10-12, 1995, in Columbus, Ohio, on the Chemical Abstract Service campus, in conjunction with the May 8-10, 1995 standards development meetings of Committee E49. Portability standards for chemical data and information are greatly needed for moving data among chemical software applications. There are a great many different uses for chemical and physical data in research, development, and manufacturing environments, yet there are no common systems, formats, or tools for describing, interchanging, and storing chemical data. Integration of the applications and systems that use these data is much more difficult than is necessary, because of the lack of standards. This Symposium will bring together the world's recognized experts on standardization of computerized chemical data. This is the Second International Symposium to cover the full range of standards for chemical and physical data. The first such Symposium was held in Atlanta, GA in May 1993. The Special Technical Publication (STP1214) for this symposium is available from ASTM. The work presented during this symposium will continue to impact research and product development over the next 10 to 15 years. Standards developers will present the various approaches being used, their results, and current work. Future directions will also be presented. The symposium will be fast-moving, stimulating, and informative to scientists and engineers using computers or developing software for the chemical and physical sciences. Papers are solicited on the following topics: Chemical Structural Information Standards addressing such areas as o Database design, o Molecular modeling, o Data interchange formats, o Data visualization, including data presentation, publication, and readability by humans, o Structure-activity relationships, and o Structure-property relationships. Analytical laboratory information standards, emphasizing data portability in analytical chemistry and surface science, addressing such areas as o Data modeling, o Data acquisition, including content requirements (GLP's, ISO 9000, data auditing), o Database and application design, especially logical and architectural approaches to software design, and o Data interchange systems, including data presentation and readability by humans. Papers on laboratory information systems (LIMS) and instrument interfacing are also invited. Prospective authors who are actively using, developing, and specifying software and standards for chemical and physical data and information are asked to submit a title, an abstract of approximately 500 words (one typed page), and the ASTM Paper submittal form below (or a facsimile) by May 10, 1994 to Dorothy Savini, Symposium Operations, ASTM, 1916 Race Street, Philadelphia, PA 19103-1187. (215)299-5413. Authors will be notified of their paper's acceptance for presentation by July 11, 1994 by the Symposium Chairman. A Special Technical Publication (STP) based on the symposium proceedings is anticipated by ASTM. Papers presented at the symposium will be included in the STP if they are approved through the ASTM peer review process. Main authors will receive a complementary copy of the volume(s) containing their papers. The main author is defined as the author corresponding with the ASTM publications staff. All published authors may purchase reprints of the papers at a nominal cost. Final manuscripts for the STP based on this symposium are due by March 10, 1995. This deadline will be rigidly enforced. All papers received after this deadline may be forwarded to an appropriate ASTM journal to be considered for publication. More information is available from Symposium Chairman Charles E. Gragg, Burroughs Wellcome Co., 3030 Cornwallis Road, Research Triangle Park, NC 27709-4498. Phone:(919)315-4591 Fax:(919)315-4719 E-mail:cgragg@bwco.com ------------------ASTM Symposium Paper Submittal Form--------------------- Attach Abstract and mail to: Dorothy Savini, Symposia Operations, ASTM, 1916 Race Street, Philadelphia, PA 19103-1187 Second International Symposium on Computerized Chemical Data Standards: Databases, Data Interchange, and Information Systems. ASTM E49, Columbus, OH. Title of Paper:_________________________________________________________ ________________________________________________________________________ Authors:________________________________________________________________ ________________________________________________________________________ (Please give address for the author who will be receiving all correspondence.) Signature:______________________________________________________________ Printed Name:___________________________________________________________ Job Title:______________________________________________________________ Organization:___________________________________________________________ Address:________________________________________________________________ City:___________________________ State:_______ Zip(Postcode):_____________ Country:___________________ Phone:_____________________ Fax:_______________________ E-mail:____________________ Reference to any previous publication of the substance of your paper: ________________________________________________________________________ (Co-authors: please supply addresses on attachments to this form.) ---------------------------------------------------------------------------- Note: This form MUST BE SIGNED in order for your paper to be published by ASTM. For U.S. Government employees, whose manuscript has been prepared as a part of their official duties, it is understood that copyright in the United States is not available. ---------------------------------------------------------------------------- ASTM PUBLICATION POLICY AUTHOR OBLIGATION TO ASTM: ASTM reserves the right of FIRST PUBLICATION of any papers accepted for presentation. If an author has a paper accepted for presentation he/she must not submit it elsewhere for publication without the consent of the Society. If published by ASTM, the paper becomes the copyright property of ASTM. By signing this form, the author acknowledges his/her intent to submit for publication. MANUSCRIPT PREPARATION: Instructions concerning manuscript preparation and transmittal will be furnished to authors by ASTM Headquarters upon acceptance of the abstract. ABSTRACT SHOULD COVER: Objective and significance of the research; brief description of the procedures; and result and their significance. ACCEPTANCE OF PAPERS FOR PUBLICATION: The acceptance of this Submittal Form does not constitute and acceptance of your paper for publication. Acceptance for publication is contingent upon peer review and approval by the ASTM Committee on Publications. All papers not submitted to ASTM by the deadline will not be accepted for the STP. If a paper is submitted after the deadline, it may be forwarded to the appropriate ASTM journal to be considered for publication. Please contact Kathy Dernoga (215/299-5581) or the Symposium Chairman, Charles E. Gragg (919)315-4591, e-mail cgragg@bwco.com if you cannot meet the deadline, or for further information. The deadline for receipt of abstracts is May 10, 1994. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From jkl@ccl.net Wed Jun 15 09:53:40 1994 Subject: 95.05.22 School of Biological Magnetic Resonance, 2nd Course From: jkl@ccl.net Date: Wed, 15 Jun 1994 09:52:57 -0400 (EDT) International School of Biological Magnetic Resonance, 2nd Course: "Dynamics & the Problem of Recognition in Biological Macromolecules" May 22-30, 1995 Ettore Majorana Centre for Scientific Culture, Erice, Sicily, Italy An advanced graduate course devoted to the analysis of the dynamic behavior of biological macromolecules by nuclear magnetic resonance. 7 days of lectures, workshops and tutorials w/~20 lecturers - attendance limited to ~75 students. For information and/or registration contact either: holbrook@camis.stanford.edu (Ms. Robin Holbrook, Course Administrative Assistant) or the Directors: Dr. Oleg Jardetzky (Email: jardetzky@camis.stanford.edu Fax: 415/723-2253) or Dr. Jean-Francois Lefevre (Email: lefevre@bali.u-strasbg.fr Fax: +33/88 65 53 43) [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From uscqfbfr@cesga.es Thu Oct 20 06:21:29 1994 From: Date: Thu, 20 Oct 94 11:19:26 +0100 To: chemistry-request@ccl.net Subject: 95.06.16 5th EUROPEAN SYMPOSIUM ON ORGANIC REACTIVITY &&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&& ESOR V 5th EUROPEAN SYMPOSIUM ON ORGANIC REACTIVITY &&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&& 16 - 21 July 1995 Santiago de Compostela, Spain. &&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&& ESOR V follows the European Symposia held in Paris (1987), Padova (1989), Goteborg (1991) and Newcastle upon Tyne (1993); and is meant to be a forum for chemists who are active in the field of organic reactivity and physical organic chemistry. The aim of the conference is to cover progress in experimental, computational and theoretical studies of organic reactivity, and will be designed to match the excellence of the previous symposia in the above mentioned series. The programme will include plenary lectures, three parallel sessions with their own keynote lectures, and contributed talks. Posters and oral contributions will form an integral part of the meeting. Two separate poster sessions are planned. The following persons have agreed to give Plenary Lectures: Prof. J.-L.M. Abboud (Instituto de Quimica Fisica Rocasolano, Madrid) Prof. C. Bernasconi (University of California, Santa Cruz) Prof. J. Bertran (Universitat Autonoma de Barcelona) Prof. F. Di Furia (Universita degli studi di Padova) Prof. U. Edlund (University of Umea) Prof. W.P. Jencks (Brandeis University) Prof. A.J. Kirby (Cambridge University) Prof. A.J. Kresge (University of Toronto) Prof. A. Pross (Ben-Gurion University of the Negev) Prof. C. Reichardt (Philipps-Universitat Marburg) Prof. J.-M. Saveant (Universite Denis Diderot, Paris 7) Prof. J.W. Verhoeven (Universiteit van Amsterdam) Further information. Those interested in receiving the First Circular please contact: Dr. J. Ramon Leis ESOR V Facultad de Quimica Departamento de Quimica Fisica Universidad de Santiago de Compostela 15706 Santiago de Compostela. Spain. E-mail: qfjrleis@usc.es [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From hancu@crim.ca Tue Nov 1 09:21:35 1994 Date: Mon, 31 Oct 1994 21:06:45 -0500 From: Marius Hancu Subject: 95.07.10 High Performance Computing Symposium'95 To: cjohnson@ccl.net *---------------------------------------------------* | | | High Performance Computing Symposium'95 (HPCS'95) | | | | July 10-12 1995, Montreal, Canada | | | | First Announcement and Call for Participation | | | *---------------------------------------------------* High performance computing is key to solving today's most challenging computational problems such as advanced numerical simulations, large-scale CFD, 3D animation, interactive imaging, large network optimization, complex drug design, genome analysis, massive data handling, complex commercial applications, etc. These applications require enormous computational power, massive memories and fast communication media using state-of-the-art technology. At the same time, the ever increasing complex hardware must be made usable through advanced software, including sophisticated but easy-to-use compilers and performance visualization tools. High Performance Computing Symposium'95 (HPCS'95) is inviting specialists from various fields involved in high performance computing to exchange their results, experiences and ideas. These include engineers, scientists and users of parallel computers, parallel computer developers/vendors and computer scientists. Technical paper sessions, panel discussions and a vendor exhibit will be organized in such a way as to promote synergy between the disciplines. This conference is being organized, this time, by the Centre de recherche informatique de Montreal (CRIM) under the sponsorship of Super*Can, the Canadian association for high performance computing and communication. It is the continuation of previously held Supercomputing Symposia that have taken place annually in Canada since 1987. In 1994, the conference was held in Toronto and in 1993 in Calgary. HPCS'95 will be held in Montreal, at the Queen Elizabeth Hotel, from July 10th to July 12th, 1995. TOPICS OF INTEREST Suitable topics for HPCS'95 include, but are not restricted to, the following: High-performance computing: systems and tools - heterogeneous/cluster computing (NOWs) - programming/execution models - compilers and tools - operating systems (parallel I/Os) High-performance communications: methods and applications - low-level communication libraries - ATM networks for high performance computing - parallel communication software - network simulation/optimization Numerical modeling and methods - computational fluid dynamics - computational chemistry and physics - weather/climate modeling and environmental studies - industrial numerical applications Parallel imaging and visualization - GIS - medical imaging - virtual reality/animation - solid modeling Parallel databases, non-numerical algorithms and applications - database languages and compilers - parallel AI - combinatorial optimization (genetics) - commercial applications (data mining) PROGRAM COMMITTEE F. Andre (Irisa - Rennes, France) M. Annaratone (Digital - Maynard, USA) C. Baru (IBM Toronto Labs - Toronto, Canada) L. Bauwens (U. of Calgary, Calgary, Canada) F. Bodin (Irisa - Rennes, France) U. Bruening (GMD - Berlin, Germany) B. Chaib-Draa (Laval U. - Quebec, Canada) T. Crainic (CRT - Montreal, Canada) M. Dayde (ENSEEIHT-IRIT - Toulouse, France) R. Duquette (IREQ - Varennes, Canada) P. Feautrier (U. de Versailles - Paris, France) M. Feeley (U. de Montreal - Montreal, Canada) D. Gannon (Indiana U. - Indiana, USA) G. R. Gao (McGill U. - Montreal, Canada) B. Goulard (U. de Montreal - Montreal, Canada) W. Habashi (Concordia U. and CERCA - Montreal, Canada) H. Hum (Concordia U. - Montreal, Canada) L. Mason (INRS - Montreal, Canada) S. Miguet (LIP - Lyon, France) R. Noumeir (ETS - Montreal, Canada) B. O'Farrell (IBM - Toronto, Canada) N. Paris (Hyperparallel - Paris, France) Y. Robert (LIP - Lyon, France) J.-F. Rotge (U. de Montreal - Montreal, Canada) Y. Savaria (E. Polytechnique - Montreal, Canada) A. Schaffer (Rice - Houston, USA) A. Singh (U. of Waterloo - Waterloo, Canada) A. Skorek (UQTR - Trois-Rivieres, Canada) S. Thomas (RPN - Dorval, Canada) B. Tourancheau (LIP - Lyon, France) G. Vezina (CRDV - Quebec, Canada) G. T. Vuong (HQ - Montreal, Canada) All the information related to the conference may be accessed via anonymous ftp at ftp.crim.ca, in the directory /apar/public/HPCS95, or on the World Wide Web at http://www.CRIM.CA:80/Domaines_Services/APAR/ which contains a link to the call for papers. HPCS'95 RESEARCH PAPERS Authors should submit three copies of their full paper by February 15th., 1995. Papers should not exceed 15 pages in length, single spaced, 12pt, including figures and references. Papers will be selected according to their scientific merit and the quality of their presentation. In particular, multi-disciplinary papers addressing several of the above-mentioned topics are encouraged. Papers must be sent to the following address: Dr. V. Van Dongen Centre de recherche informatique de Montreal 1801 McGill College Avenue, suite 800 H3A 2N4, Montreal, PQ, Canada e-mail: Vincent.Van_Dongen@crim.ca Tel: (514) 398-5404 Fax: (514) 398-1244 Important deadlines: - Paper submission due February 15th 1995. - Notification of acceptance by April 15th 1995. - Camera-ready papers due May 15th 1995. HPCS'95 FORUMS/ROUNDTABLES If you want an occasion for debating with your peers the issues of today's high-performance computing, this is the a great place to make a contribution. Some of the subjects we have in mind at this point in time: - technology transfer (from research to real world) - network-based applications - education However, if you feel like suggesting other areas of debate (and/or chairing a roundtable on a new subject) please feel free to suggest them, by February 15, 1995 to: Julian Lebensold Centre de recherche informatique de Montreal 1801 McGill College Avenue, suite 800 H3A 2N4, Montreal, PQ, Canada e-mail: Julian.Lebensold@crim.ca Tel: (514) 398-5406 Fax: (514) 398-1244 HPCS'95 INDUSTRIAL PRESENTATIONS This stream/track will allow the presentation of industrial applications, industrial success stories, reports on centers of industrial R & D, and related matters. Please send abstracts, by April 15th, 1995, to: Marius Hancu Centre de recherche informatique de Montreal 1801 McGill College Avenue, suite 800 H3A 2N4, Montreal, PQ, Canada e-mail: Marius.Hancu@crim.ca Tel: (514) 398-5561 Fax: (514) 398-1244 HPCS'95 VENDOR EXHIBITS AND PRESENTATIONS These paired activities will give manufacturers and vendors of products related to the topics of the symposium (hardware and software, supercomputers, networking and telecommunication products, educational software, etc.) the opportunity to explain and demonstrate their newest products. Topics of interest for presentations include, but are not limited to, descriptions, comparisons, and/or evaluations of existing commercial systems. Exhibits will permit vendors to display their products in an informal setting. Companies are encouraged to participate in both events. Please send an abstract of your presentation, by April 15th to: Marius Hancu Centre de recherche informatique de Montreal 1801 McGill College Avenue, suite 800 H3A 2N4, Montreal, PQ, Canada e-mail: Marius.Hancu@crim.ca Tel: (514) 398-5561 Fax: (514) 398-1244 IMPORTANT DATES February 15, 1995 Research papers due Forum suggestions due April 15, 1995 Notification of acceptance of research papers Industrial presentation abstracts due Vendor presentation abstracts due May 15, 1995 Camera-ready research papers due July 10, 1995 HPCS'95 ENJOYING THE SYMPOSIUM IN MONTREAL AND THE QUEEN ELIZABETH HOTEL Montreal, a multicultural metropolis of over 3 million, is at its peak excitement and flair during summer. Just before the symposium, the International Jazz festival fills the streets with over 100,000 people every night. The European and French flavor of this city are unmistakable, from the old buildings of the Vieux Port (Old Harbour), with over 300 years of history, to basilicas such as Notre Dame, Mary Queen of the World or St-Joseph's Oratory. Mont Royal (popularly known simply as the mountain) looks directly into the Saint Lawrence River. Throngs of people fill the Vieux port at this time of the year to watch the street performers day and night, to taste the great local food, or to enjoy the stroll through the maze of the old streets or along the river. The Queen Elizabeth Hotel, is centrally located, close to the hub of Montreal nightlife on Crescent St., to the popular promenade of St. Catherine St. or to the elegance of Sherbrooke St. Direct shuttle buses connect the hotel to the major airports of the city, Dorval and Mirabel. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From C867BUC%SEMOVM.BITNET@phem3.acs.ohio-state.edu Sun Oct 16 09:42:48 1994 Date: Sun, 16 Oct 1994 08:42:19 -0600 (CST) From: "Anthony J. Duben" Subject: 95.07.24 Summer Computer Simulation Conference To: chemistry@ccl.net Announcement and Call for Papers 1995 Summer Computer Simulation Conference July 24-26, 1995 Westin Hotel Ottawa, Ontario, Canada "Enhancing Innovation and Competitiveness through Simulation" You are cordially invited to participate in the 1995 Summer Computer Simulation Conference. SCSC '95 will feature contributions in all aspects of simulation and modelling relating to discrete, continuous and combined systems. Sessions will be organized to discuss current modelling and simulation practice, innovative approaches, and research results. SCSC '95 Areas of Interest Include: Computational Intelligence (Neural Nets, Genetic Algorithms, and Fuzzy Systems) Distributed and Parallel Simulation Object-Oriented Simulation Optimization and Simulation Verification and Validation Visualization and Virtual Reality Aerospace Applications Distributed Interactive Simulation Embedded Systems Energy Resources Environmental Simulation Manufacturing/CCAD/CAM/CAE/CIM Marine and Undersea Applications Physical and Chemical Applications Accepted papers of the registered participants will be published in their entirety in the Proceedings. Only papers which have not been published elsewhere should be submitted. Initial screening of submissions will be done using ABSTRACTS, not full papers. You may send a full paper if you wish. How to submit abstracts: a. send one copy to SCS (SCSC '95) 4838 Ronson Court, Suite L San Diego CA 92111-1810 and another copy to Dr. T.I. Oren, Program Chair SCSC '95 Computer Science Department University of Ottawa 150 Louis Pasteur pri. Ottawa, Ontario K1N 6N5 CANADA oren@csi.uottawa.ca - or - b. send two (2) copies of the abstract (or paper) (particularly if the submission is in scientific and engineering applications) to Dr. Anthony J. Duben Associate Dean, College of Science and Technology Mail Stop 6000 Southeast Missouri State Univ. 1 University Plaza Cape Girardeau MO 63701-4799 c867buc@semovm.semo.edu deadlines: Nov. 15, 1994 Abstracts Jan. 15, 1995 Notice of Acceptance Mar. 30, 1995 Camera-Ready Manuscripts [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From jkl@ccl.net Wed Jun 15 09:53:40 1994 Subject: 95.08.20 210th American Chemical Society National Meeting, Chicago. From: jkl@ccl.net (Ian Watson) Date: Wed, 15 Jun 1994 09:52:57 -0400 (EDT) 210th ACS National Meeting, Chicago, IL, USA CALL FOR PAPERS: Symposium Announcement: Interfacial Structure Sponsored by Division of Colloid and Surface Chemistry, Amer. Chem. Soc. Continuing Symposia on Surfactants and Association Colloids 20-25 August 1995 Contact: John Texter (Internet: Texter@Kodak.COM) Eastman Kodak Company, Rochester, New York 14652-3712, USA Telephone: 1-716-477-3019 FAX: 1-716-477-3029 The organization and distribution of solvents, solutes, and amphiphiles at and in the neighborhood of liquid/liquid, liquid/solid, and gas/liquid interfaces will be addressed in this international symposium. Experimental, theoretical, and simulation studies of the spatial organization of molecules at interfaces will be discussed. Overviews of major areas will be given in keynote lectures, and the breadth of current research efforts will be covered by invited and contributed papers. Experimental studies will include scattering, reflection, and diffraction methods, cryo electron microscopies, AFM, STEM, and conventional spectroscopies (NMR, IR, Raman). Theoretical studies will include applications of the theory of liquids, statistical mechanics, and statistical thermodynamics. Simulation studies will survey and illustrate the application of Monte Carlo and molecular dynamics to organization at interfaces, including micellar, microemulsion, and bilayer structure, tethered and untethered polymer organization at interfaces, and phase transitions at interfaces. Equilibrium and dynamical transport phenomena will be discussed, and the general topics will include advances in the structure of the double layer, organization in LB-type films, organization of adsorbates at electrodes, and perturbations to interfacial structure during two-body collisions. Titles and abstracts on ACS forms should be submitted by 15 March 1995. Contact John Texter earlier to review scope of contribution. American Chemical Society Computers in Chemistry Division Chicago Meeting, August 20-24 1995 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, 1995 to respective session or symposium chairpersons. * Computation in NMR Spectroscopy: Data Collection, Processing, Analysis, Refinement and Display - Dr. Mary Baum, Merck Research Laboratories,PO Box 2000, R50SW Rahway, NJ 07065-0900; Voice:(908)594- 6301; Fax: (908)594-1530; email: Mary_Baum@merck.com; Dr. Robert von Tersch, U.S. Army Medical Research Institute of Chemical Defense, Commander, USAMRICD, ATTN:SGRD-UV-PB/CPT R. L. von Tersch, Aberdeen Proving Ground, MD 21010-5425; Voice: (410)671-1309; fax: (410)671- 1960 ; email: vontersch_rl@mricd1.apgea.army.mil. * QSAR and Related Techniques - Dr. 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. * Force Fields: Metholodogy and Parameterization - Dr. Kenneth Lipkowitz, Indiana University Purdue University, Indianapolis 46202; voice: (317)274-6883; email: lipkowitz@chem.iupui.edu. * New Parameters in Semi-Empirical Molecular Oribatal Theory - Dr. John McKelvey, Research Labs, Eastman-Kodak Co., Rochester, NY, 14650; Voice: (716)477-3335; email: mckelvey@Kodak.com. . * Homology Model Building and Docking - Dr. Jeffrey Blaney, Chiron Corporation, Emeryville, CA 94608; voice: (510)601-3313; fax: (510)601-3360; email: jeffb@chiremv.chiron.com. * Chemistry on the Infobahn - Dr. Thomas Pierce, Rohm and Haas Co. P.O. Box 219 Bristol, PA 19007; Voice: (215) 785-8989; FAX (215) 781-4204; email: thpierce@rohmhaas.com, Steven Bachrach, Department of Chemistry, Northern Illinois University, DeKalb, Il 60115;voice: (815)753-6863; Fax: (815)753-4802; email: smb@smb.chem.niu.edu, Dr Henry Rzepa, Dept. Chemistry, Imperial College, LONDON SW7 2AY; voice: (44) 171 594 5774 or 594 5809. Fax: (44) 171 594 5804; email: rzepa@ic.ac.uk via Eudora 2.03, World-Wide-Web URL: http://www.ch.ic.ac.uk/rzepa.html. * The Collaboratory- Dr. Douglas Smith, Concurrent Technologies Corporation, 1450 Scalp Avenue, Johnstown, PA 15904; voice: (814) 269-2545; fax: (814)269-2798; email: theochem@ctc.com Bioinformatics - Dr. Michael 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. Computational Evaluation of the Synthetic Feasibility of Compounds - 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. * 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. =========================================================== ACS Symposium on Parameterisations in Semi-Empirical Theory Chicago ACS Meeting, August 20-24, 1995. Just to keep you up to date: Speakers: Walter Thiel, James Stewart, Karl Jug, Andreas Klamt, Michael Zerner, Andy Holder, Warren Hehre, Chris Cramer, Don Truhlar, Karl Freed, and Steve Dixon. The topics will cover a background of the current EHT, ZDO and NDDO parameterisations, for ground and excited states, for various basis sets, several solvation methods, and some future directions of all valence methods. It is anticipated that it will cover 1 1/2 days. I will post a more complete schedule later! See you there! Regards, -- John M. McKelvey email: mckelvey@Kodak.COM Computational Science Laboratory phone: (716) 477-3335 2nd Floor, Bldg 83, RL Eastman Kodak Company Rochester, NY 14650-2216 -- ========================================================== Call for Presentations Molecular Modeling in Environmental Chemistry Fall ACS meeting, 1995, Chicago IL Environmental and Computational Divisions Applications of molecular modeling calculations to problems in environmental chemistry We anticipate sessions on surfaces, organic and inorganic pollutants, reaction and toxicity mechanisms, and property predictions. We hope this symposium will provide a bridge between practicing environmental scientists and the computational community. Abstracts are due April 15, 1995 HOWEVER: We would like to hear from potential presenters before then, both to aid in planning and because publication is possible (we will not pursue this without polling possible presenters first). Organizers: Steve Cabaniss SCabanis@KentVM.Kent.Edu Dept. Chemistry, Kent State Univ., Kent OH 44242, (216) 672-3731 Sam Traina, Dept. Environmental Science Ohio State University, 2021 Coffey Rd. Columbus, OH 43210, (614) 292-9037 Krishnan Namboodiri nke@nesc.epa.gov Martin Marietta Services, (517) 894-7665 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 95.08.21 Fundamental Principles of Molecular Modelling Date: Aug. 21 - 25, 1995 Fundamental Principles of Molecular Modelling ---ooOoo--- 21-25 August 1995 Skukuza, Kruger National Park, South Africa ---ooOoo--- An International Workshop organised by the South African Crystallographic Society in collaboration with the Small Molecules Committee of the International Union of Crystallography ----------- -- Small-molecule crystallography and molecular mechanics are the appropriate techniques for the study of molecular shapes, whereas electron density studies and quantum-mechanical modelling provide the link with material properties. This is not an historical accident, but a dictum of basic theory. Molecules, with both classical and non-classical character, exist at the quantum limit. -- The African term to describe a meeting of scholars to analyse a problem from all angles is an "Indaba". This Indaba is meant to introduce young crystallographers and structural chemists to molecular modelling. I also provides an opportunity for the more experienced scientist to see wild Africa, perhaps for the first time. -- The main theme of the workshop will be the relationship between experimental observation and theoretical interpretation. Hands-on demonstration of important molecular modelling packages and the Cambridge Crystallographic Database will be presented. -- The following persons have indicated their willingness to appear as speakers (this list is neither complete, nor final) : F.H. Allen, Cambridge J.F. Ogilvie, Taipei P. Holland, Paris E. Osawa, Toyohashi K. Lipkowitz, Indianapolis B. Sutcliffe, York -- The conference will be held in one of the most famous national game parks of Africa: the Kruger National Park. The Park is home to -amongst others- 147 species of mammals, including the hunter's Big Five: lion, elephant, rhinoceros, buffalo and leopard. -- If you are interested in receiving the next circular, please write to: Small Molecules Indaba P.O. Box 7798 Pretoria 0001 South Africa or e-mail your name and postal address to yours truly, Jan L.M. Dillen Chairman, Organising Committee --------------------------------------------------------------------------- University of Pretoria Department of Chemistry E-mail : jdillen@scinet.up.ac.za Pretoria 0002 Tel : + 27 12 420 2527 South Africa Fax : + 27 12 43 2863 --------------------------------------------------------------------------- [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From D.Winkler@chem.csiro.au Wed Sep 14 06:20:41 1994 Date: Wed, 14 Sep 94 16:20:15 EST From: "Dr. Dave Winkler" Subject: 95.08.27 International MGMS molecular design meeting-Australia To: chminf-l@iubvm.ucs.indiana.edu, chemistry@ccl.net, anchodd@tasman.cc.utas.edu.au, aschin-list@nuscc.nus.sg JOINT MGMS AND RACI MOLECULAR DESIGN MEETING 1995 The 14th Annual Conference of the Molecular Graphics and Modelling Society "M O L E C U L A R D E S I G N D O W N U N D E R" in conjunction with the Medicinal and Agricultural Chemistry Division of the Royal Australian Chemical Institute (RACI) 27 August - 1 September 1995 Daydream Island, Great Barrier Reef, Queensland Australia. FIRST ANNOUNCEMENT AND CALL FOR PAPERS Proposed Scientific Program --------------------------- Technology 1: Chemical Similarity and Biological Diversity Molecular design concentrates on chemical similarity while discovery of new bioactive entities focuses on biological diversity. How do we measure similarity? How do we design diversity? How do we handle these issues at the macromolecular level? Technology 2: Molecular Dynamics - Deciphering the Data Molecular dynamics similations generate an abundance of data, particularly when used as a conformational search tool. How do we analyse the output to reduce the data to a manageable amount? How do we know when we have adequately searched conformational space? How should we interpret MD data? Technology 3: Neural Nets and Fuzzy Sets Neural nets, fuzzy sets, rough sets and genetic algorithms are novel numerical techniques that have important applications in molecular design. What can we do with these methods and how do we develop them to assist in the design of biologically active molecules? What are the pitfalls, how valid are the results and how do they compare with the more traditional methods? How do they relate to molecular graphics and modelling? Technology 4: Virtual Reality and de novo Design - Convergent or Divergent Technologies Virtual reality offers the prospect of flying a drug molecule into a receptor, receiving subjective feedback, and objective thermodynamic data as we go. De novo design promises the ability to feed three dimensional receptor information into a computer, and get the prefect drug structure in return. Will either method live up to our expectations? What is the right combination? Target Area 1: Harnessing the Potential of Natural Products. Toxins from terrestrial and marine organisms are the most biologically active chemicals known. What are the structure-function relationships of toxins from snakes, spiders, scorpions, shells etc? How can we harness the therapeutic potential of these molecules using molecular design? Target Area 2: Macromolecular Assemblies: the Supermodels of Molecular Design. Many biological systems (replication complexes, protein folding factors) function as huge protein assemblies while other systems (immune proteins, G-protein coupled receptors) rely on proteins that are capable of forming specific, tight interactions with a variety of other macromolecules. Can we successfully model these multiple interactions with currently available methods? Target Area 3: The Future of Peptidomimetics Mimicking peptides is a favourite chemical ploy for designing stable, active biomolecules using protein or peptide starting points. What are the results so far? What are the best molecular modelling methods for producing useful peptidomimetics? Target Area 4: Glycoproteins and Glycobiology - New Wave Pharmaceuticals. Carbohydrates serve as recognition sites for viruses, bacteria, lectins, hormones and antibodies, yet they have long been neglected as drug targets. Recent advances in glycotechnology have changed all this. Can currently available molecular modelling methods cope with sugars? CONFERENCE SECRETARIAT (REGISTRATION INFORMATION ETC): ORGANIZERS AUSTRALIA PO BOX 1237 MILTON QLD 4064 AUSTRALIA PHONE +61-7-369 7866 FAX +61-7-367 1471 Further information can also be obtained from: Ruth Drinkwater, University of Queensland, (R.Drinkwater@mailbox.uq.oz.au) or Prof Peter Andrews, Chairman (p.andrews@mailbox.uq.oz.au) __________________________________________________________________________ Dr. David A. Winkler Voice: 61-3-542-2244 Principal Research Scientist Fax: 61-3-543-8160 CSIRO Division of Chemicals and Polymers Private Bag 10 Clayton, Australia. "Life is what happens to you while you're making other plans" [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From CHERM@FRCPN11.IN2P3.FR Mon Dec 12 03:29:47 1994 Date: Mon, 12 Dec 94 09:28:52 MET From: Henry Chermette Subject: 95.08.29 Int. Conf on Applications of DFT to Chem & Phys. To: chemistry@ccl.net 6th INTERNATIONAL CONFERENCE ON THE APPLICATIONS OF THE DENSITY FUNCTIONAL THEORY IN CHEMISTRY AND PHYSICS AUGUST 29th - SEPTEMBER 1st 1995 PARIS (FRANCE) FIRST CIRCULAR The 6th edition of the International The SECOND CIRCULAR, containing Conference on the Applications of informations about registration the Density Functional Theory in fees, possible financial support Chemistry and Physics will be held in and accomodation, will be mailed Paris, August 29th - September 1st 1995. at the end of February 1995 to The meeting aims to bring together all who have returned the attached scientists interested in the basic pre-registration form before aspects of the theory, methodological January 15th 1995. developments and applications in The Scientific Program will include chemistry, biochemistry and physics. plenary lectures, oral contributions and a poster session. To receive the next mailing, return the questionnaire by mail or fax to: Dr. A. Goursot Ecole de Chimie 8, rue de l'Ecole Normale 34053 Montpellier, Cedex France fax: (33)-67 14 43 49 e-mail: dft95@frmop22.cnusc.fr The following speakers have already Scientific Committee agreed to present an invited paper: A. Bencini, Univ. Firenze (I) A. St-Amant (Canada) C. Daul, Univ. Fribourg (CH) E. J. Baerends (The Netherlands) W. Kohn, Univ. California (USA) R. Car (Switzerland) J. A. Pople, Northwestern Univ. (USA) D. Case (U.S.A.) N. Russo, Univ. Calabria (I) M. Cohen (U.S.A.) V. Smith, Queen's Univ. (CA) P. Fantucci (Italy) T. Ziegler, Univ. Calgary (CA) B. Johnson (U.S.A) M. Levy (U.S.A.) Organizing Commette R. Parr (U.S.A) M. Allavena, Univ. Paris VI J. Perdew (U.S.A.) C. Bureau, CEA, Paris D. Salahub (Canada) H. Chermette, Univ. Lyon I K. Schwartz (Austria) A. Goursot, ENSC, Montpellier C. Umrigar (U.S.A) J. Langlet, Univ. Paris VI J. Weber (Switzerland) C. Mijoule, Univ. Paris VI W. Yang (U.S.A.) A. Savin, Univ. Paris VI Complementary information can also be asked to: H. Chermette: cherm@frcpn11.in2p3.fr A. Goursot: dft95@frmop22.cnusc.fr C. Mijoule: cm@dim.jussieu.fr _____________________________________________________ DFT 95 pre-registration form Paris, August 29 - September 1, 1995 Name Affiliation Address Fax E-mail Probability of attending 90% 50% 10% Number of accompanying persons [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From jkl@ccl.net Wed Jun 15 09:53:40 1994 Subject: 95.09.03 Molecular Quantum Mechanics: Methods and Applications From: nobes@theor.ch.cam.ac.uk (Ross Nobes) Date: Thu, 14 Jul 1994 17:15:46 +0100 (BST) Date: Sept 3-7, 1995 Molecular Quantum Mechanics: Methods and Applications An International Conference in Memory of Samuel Francis Boys and in Honour of Isaiah Shavitt 3-7 September 1995 St Catharine's College University of Cambridge Cambridge, England Co-Chairmen: N.C. Handy (Cambridge) and H.F. Schaefer (Georgia) Organiser: R.H. Nobes (Canberra and Cambridge) FINAL ANNOUNCEMENT AND REGISTRATION FORM This major international conference celebrates forty years of ab initio polyatomic quantum chemistry, marking the 40th anniversary of the submission for publication of the paper 'Automatic Fundamental Calculations of Molecular Structure' by S.F. Boys, G.B. Cook, C.M. Reeves and I. Shavitt. This paper was published in Nature, volume 178, page 1207 in 1956. Frank Boys was a pioneer of towering stature in computational chemistry and this was arguably his most important paper. Isaiah Shavitt has been the most successful of Boys' PhD students from the 'heroic' years (the 1950s) and is approaching retirement as Professor of Chemistry at Ohio State University. The conference will consist of six historical lectures, 30 plenary lectures and three contributed poster sessions. Proceedings of the conference will be published as a special issue of the Journal of Physical Chemistry. Scientific/Historical Lectures ------------------------------ R.G. Parr: The Life of Samuel Francis Boys 1911-1972 G.G. Hall: Computational Chemistry in Cambridge 1947-1963 I. Shavitt: Gaussian Orbitals and Configuration Interaction N.C. Handy: The Science of Samuel Francis Boys 1964-1972 U. Kaldor: Isaiah Shavitt 1925-1967 R.M. Pitzer: Isaiah Shavitt 1967-Present Plenary Lecturers ----------------- R.Ahlrichs (Karlsruhe) J. Almlof (Minnesota) R.D. Amos (Cambridge) R.J. Bartlett (Florida) A.D. Buckingham (Cambridge) E.R. Davidson (Indiana) B. Delley (Zurich) P.M.W. Gill (Massey) W.A. Goddard (Cal Tech) R.S. Grev (Kentucky) T. Helgaker (Oslo) B.A. Hess (Bonn) R. Hoffmann (Cornell) M. Karplus (Harvard) P.J. Knowles (Sussex) W. Kutzelnigg (Bochum) T.J. Lee (NASA Ames) J.M.L. Martin (Antwerp) J. Olsen (Lund) J.A. Pople (Northwestern) P. Pulay (Arkansas) L. Radom (Canberra) K. Raghavachari (AT&T Bell) J.E. Rice (IBM San Jose) B.O. Roos (Lund) D.R. Salahub (Montreal) J. Sauer (Berlin) G.E. Scuseria (Rice) P.E.M. Siegbahn (Stockholm) H.J. Werner (Bielefeld) Session Chairs/Discussion Leaders --------------------------------- C.W. Bauschlicher (NASA Ames) T.H. Dunning (Battelle Northwest) B. Liu (IBM San Jose) K. Morokuma (Emory) S.D. Peyerimhoff (Bonn) P.R. Schleyer (Erlangen) L. Adamowicz (Arizona) G.B. Bacskay (Sydney) A.D. Becke (Queens) P. Botschwina (Gottingen) R.J. Boyd (Halifax) P. Carsky (Prague) D.P. Chong (Vancouver) J. Cioslowski (Florida State) R. Colle (Pisa) D. Cremer (Goteborg) M. Duran (Girona) G.B. Fitzgerald (Cray Research) M.J. Frisch (Gaussian, Inc.) J. Gauss (Karlsruhe) M.F. Guest (Battelle Northwest) R.J. Harrison (Battelle Northwest) M. Head-Gordon (Berkeley) H.F. King (Buffalo) W. Koch (Berlin) H. Lischka (Vienna) W. Meyer (Kaiserslautern) J. Oddershede (Odense) P. Palmieri (Bologna) A.P. Rendell (Daresbury) M.A. Robb (London) P. Rosmus (Frankfurt) H.B. Schlegel (Wayne State) P.R. Taylor (San Diego) W. Thiel (Zurich) M. Urban (Bratislava) Registration Fees ----------------- The registration fee is 100 pounds (or $150) before 1 March 1995 150 pounds (or $225) before 1 June 1995 200 pounds (or $300) after 1 June 1995 Accommodation ------------- Single room accommodation (including all meals) is available at St Catharine's College at a total cost of 200 pounds (or $300). College accommodation is limited to 300 persons on a first-come first-served basis. There are no double rooms available at St Catharine's but there are sets of adjacent rooms which may be requested for two people at an all-inclusive cost of 400 pounds (or $600). It is not possible to separate the charges for accommodation and meals for residents of St Catharine's. Those wishing to stay in alternative accommodation may purchase a meal package (four dinners and four lunches including the banquet) at a cost of 100 pounds (or $150). Those opting not to stay at St Catharine's will be sent a list of hotels with the registration confirmation and will be required to make their own reservation. Banquet ------- A reception and banquet will be held on the evening of Wednesday 6 September. Accompanying Persons -------------------- A social program will be arranged for accompanying persons. No registration fee is required. Travel and Local Arrangements ----------------------------- There is an hourly bus service from Heathrow to Cambridge (21 pounds return) and there are regular trains between Cambridge and London. Details will be sent with the registration confirmation. Contributed Posters ------------------- An abstract not exceeding one page in length will be required by 1 June 1995. Details of poster boards will be sent with the registration confirmation. Payment ------- Payment for registration and accommodation/meals should be included with the registration form. Payment may be made by cheque (in British pounds or US dollars and payable to 'Molecular Quantum Mechanics') or by credit card. Correspondence -------------- All correspondence concerning the conference should be addressed to Dr R.H. Nobes Department of Chemistry University of Cambridge Lensfield Road Cambridge CB2 1EW England Phone +44 223 336384 Fax +44 223 336362 E-Mail nobes@theor.ch.cam.ac.uk ____________________________________________________________________ Molecular Quantum Mechanics: Methods and Applications Registration Form Please type or print and return to Dr R.H. Nobes Department of Chemistry University of Cambridge Lensfield Road Cambridge CB2 1EW England Fax +44 223 336362 Last name: ______________________________________________________ First name: _____________________________________________________ Mailing address: ________________________________________________ __________________________________________________________________ __________________________________________________________________ Telephone: ______________________________________________________ Fax: ____________________________________________________________ E-mail address: _________________________________________________ Name to appear on badge: ________________________________________ Affiliation to appear on badge: _________________________________ Do you wish to present a poster? Yes/No If so, please give a title: _____________________________________ __________________________________________________________________ (An abstract not exceeding one page in length should be sent by 1 June 1995.) Registration fee (before 1 March 1995) 100 pounds or $150 Registration fee (before 1 June 1995) 150 pounds or $225 Registration fee (after 1 June 1995) 200 pounds or $300 ______ Accommodation at St Catharine's (inclusive of meals) Single room @ 200 pounds or $300 ______ Two adjacent rooms @ 400 pounds or $600 ______ Meal packages (not applicable for residents of St Catharine's) @ 100 pounds or $150 ______ Total Payable ______ Dietary restrictions/special requirements: ______________________ __________________________________________________________________ I am paying by (please circle) Cheque Mastercard Visa Cheques (in British pounds or US dollars) should be made payable to Molecular Quantum Mechanics If paying by credit card: Name of cardholder __________________________ Expiry date ________ Card number _________________________________ Amount ________ pounds [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From pfuentea@abello.seci.uchile.cl Mon Nov 14 08:52:22 1994 From: Date: Mon, 14 Nov 1994 10:42:55 -0600 (CST) Subject: XXII Interbational Conference, QUITEL-95 To: chemistry@ccl.net Message-Id: XXII International Conference QUITEL-95 September 25-29, 1995 Pucon, CHILE First Announcement: The XXII version of QUITEL ( Congreso Internacional de Quimicos Teoricos de Expresion Latina) will be held in Pucon, Chile, September 25-29, 1995. The meeting aims to bring together scientist interested in the basic aspects of theory and applications in chemistry and physics. The scientific program will include plenary lectures,oral contributions and poster sessions. Detailed information and registration forms can be obtained sending e-mail to: P. Fuentealba: pfuenta@abello.seci.uchile.cl A. Aizman: aaizman@loa.disca.utfsm.cl [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From DFT95@FRMOP22.CNUSC.FR Wed Nov 9 06:16:39 1994 From: Date: Wed, 09 Nov 1994 12:14 +0000 Subject: 95.09.29 DFT INTERNATIONAL CONFERENCE: PARIS 1995 To: "Ohio Supercomputer Center, Chemistry" Message-id: <"94-11-09-12:14:51.33*DFT95"@FRMOP22.CNUSC.FR> Content-transfer-encoding: 7BIT 6th INTERNATIONAL CONFERENCE ON THE APPLICATIONS OF THE DENSITY FUNCTIONAL THEORY IN CHEMISTRY AND PHYSICS AUGUST 29th - SEPTEMBER 1st 1995 PARIS (FRANCE) FIRST CIRCULAR The 6th edition of the International The SECOND CIRCULAR, containing Conference on the Applications of informations about registration the Density Functional Theory in fees, possible financial support Chemistry and Physics will be held in and accomodation, will be mailed Paris, August 29th - September 1st 1995. at the end of February 1995 to The meeting aims to bring together all who have returned the attached scientists interested in the basic pre-registration form before aspects of the theory, methodological January 15th 1995. developments and applications in The Scientific Program will include chemistry, biochemistry and physics. plenary lectures, oral contributions and a poster session. To receive the next mailing, return the questionnaire by mail or fax to: Dr. A. Goursot Ecole de Chimie 8, rue de l'Ecole Normale 34053 Montpellier, Cedex France fax: (33)-67 14 43 49 e-mail: dft95@frmop22.cnusc.fr The following speakers have already Scientific Committee agreed to present an invited paper: A. Bencini, Univ. Firenze (I) A. St-Amant (Canada) C. Daul, Univ. Fribourg (CH) E. J. Baerends (The Netherlands) W. Kohn, Univ. California (USA) R. Car (Switzerland) J. A. Pople, Northwestern Univ. (USA) D. Case (U.S.A.) N. Russo, Univ. Calabria (I) M. Cohen (U.S.A.) V. Smith, Queen's Univ. (CA) P. Fantucci (Italy) T. Ziegler, Univ. Calgary (CA) B. Johnson (U.S.A) M. Levy (U.S.A.) Organizing Commette R. Parr (U.S.A) M. Allavena, Univ. Paris VI J. Perdew (U.S.A.) C. Bureau, CEA, Paris D. Salahub (Canada) H. Chermette, Univ. Lyon I K. Schwartz (Austria) A. Goursot, ENSC, Montpellier C. Umrigar (U.S.A) J. Langlet, Univ. Paris VI J. Weber (Switzerland) C. Mijoule, Univ. Paris VI W. Yang (U.S.A.) A. Savin, Univ. Paris VI Complementary information can also be asked to: H. Chermette: cherm@frcpn11.in2p3.fr A. Goursot: dft95@frmop22.cnusc.fr C. Mijoule: cm@dim.jussieu.fr _____________________________________________________ DFT 95 pre-registration form Paris, August 29 - September 1, 1995 Name Affiliation Address Fax E-mail Probability of attending 90% 50% 10% Number of accompanying persons Wish to present poster Yes No oral Yes No [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From grfamini@cbdcom.apgea.army.mil Tue Oct 18 20:09:46 1994 Received: from cbdcom.apgea.army.mil for grfamini@cbdcom.apgea.army.mil by www.ccl.net (8.6.9/930601.1506) id UAA27657; Tue, 18 Oct 1994 20:09:37 -0400 Date: Tue, 18 Oct 94 20:04:31 EDT From: George R Famini To: chemistry@ccl.net Subject: 96.04.XX American Chemical Society Message-ID: <9410182004.aa11181@cbdcom.apgea.army.mil> Status: RO American Chemical Society Computers in Chemistry Division New Orleans Meeting, April 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 October 28, 1995 to respective session or symposium chairpersons. * Molecular Modeling Applications to Environmental Problems - Dr. James Rabinowitz, USEPA, HERL, MD-68, Research Triangle Park, NC 27711; voice: (919)541-5714; fax: (919)541-0694; email: sar@linus.herl.epa.gov. * Semi-Empirical Molecular Orbital Methods: Is There a Future? - Dr. Andrew J. Holder, Department of Chemistry, University of Missouri, Kansas City, MO 64110; voice: (816)235-2293; email: aholder@vax1.umkc.edu. Computational Chemistry Assisted Drug Discovery - Dr. James Damewood, Zeneca Pharmaceuticals, Department of Medicinal/Structural Chemistry, 1800 Concord Pike, Wilmington, DE 19897; voice: (302)886-5792; email: damewoodjr@zen.com. Application of Object Oriented Programming Methodology to Computing in Chemistry - Dr. Dennis J. Gerson, IBM Consulting Group, 1507 LBJ Freeway MS/160601, Dallas, TX 75234; Voice: (214)280-1425; fax: (214)280-1486: email: gerson@vnet.ibm.com. Dr. Kevin Cross, Chemical Abstracts Service, 2540 Olentangy River Road, P.O. Box 3012, Columbus, OH 43210; voice: (614)447-3600 ext. 3192; fax: (614)447-3750; email kpc23@acs.org. * Monte Carlo Methods in Chemistry - Dr. Brian L. Hammond, Computational Research Div,Fujitsu America, Inc., 3055 Orchard Drive, San Jose, CA 95134; voice: (408) 456-7322; email: brianh@fai.com. Global Energy Minimization and Protein Folding- Dr. Ruth Pachter, WL/MLPJ, Building 651,WPAFB, OH 45433-7702; voice: (513)255-6671 ext 3158; email: PACHTERR@ml.wpafb.af.mil. Simulations in Materials Research - Dr, Steve Cook, Air Products and Chemicals, Inc, 7201 Hamilton Blvd., Allentown, PA 18195; voice: (610)481- 2135; fax: (610)481-2446; email: cooksj@ttown.apci.com. Physical/Chemical Property Prediction - Dr. Lionel Carreira, Department of Chemistry, University of Georgia, Athens, GA 30602; voice : (706) 542-2050 or 2051; fax: (706) 542-9454; email: butch@sunlc2.chem.uga.edu. Frugal Chemists Software - Dr. Charles James, Department of Chemistry, University of North Carolina at Asheville, Ashevilee, NC 28804; voice (704)251- 6443; fax: (704)251-6041; email: james@unca.edu. Experimental Design for Chemical Models - Dr. Karen Rappaport, Hoechst- Celanese, 96 Morris Ave, Summitt, NJ 07901; voice: (908)522-7868; fax: (908)522-3913; email: kdr1@rlmtc.enet.hcc.com. New Methods in Databasing - Dr. Scott Kahn,Molecular Simulations, Inc, 555 Oakmead Parkway, Sunnvale, CA 94086; voice: (408)522-0100; fax: (408)522-0199; email: skahn@msi.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 grfamini@cbdcom.apgea.army.mil Tue Oct 18 20:09:46 1994 Received: from cbdcom.apgea.army.mil for grfamini@cbdcom.apgea.army.mil by www.ccl.net (8.6.9/930601.1506) id UAA27657; Tue, 18 Oct 1994 20:09:37 -0400 Date: Tue, 18 Oct 94 20:04:31 EDT From: George R Famini To: chemistry@ccl.net Subject: 96.08.18 American Chemical Society 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. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From grfamini@cbdcom.apgea.army.mil Tue Oct 18 20:09:46 1994 Received: from cbdcom.apgea.army.mil for grfamini@cbdcom.apgea.army.mil by www.ccl.net (8.6.9/930601.1506) id UAA27657; Tue, 18 Oct 1994 20:09:37 -0400 Date: Tue, 18 Oct 94 20:04:31 EDT From: George R Famini To: chemistry@ccl.net Subject: 97.04.13 American Chemical Society Message-ID: <9410182004.aa11181@cbdcom.apgea.army.mil> Status: RO 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