From chemistry-request@osc.edu Mon Mar 13 15:28:02 1995 Date: Mon, 13 Mar 1995 11:32:22 -0800 (PST) From: jkl@osc.edu Subject: 96.01.03 Computer-Aided Chemistry Workshop FREE Workshop on Computer-Aided Chemistry Location: 1st Floor, Chemistry Library, Dept. Chemistry University of Michigan, Ann Arbor, Michigan Date: Wednesday,, Jan. 3, 1996, 2-5pm Registration: No Charge but space limited. RSVP to Dr. Manli Zheng, ph. 708-472-0502, e-mail: manliz@cache.com to reserve space [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From HECKATHO@CPWSCA.PSC.EDU Thu Feb 15 19:42:43 1996 Date: Thu, 15 Feb 1996 18:37:52 -0500 (EST) From: HECKATHO@B.PSC.EDU To: chemistry@osc.edu Subject: Pittsburgh Supercomputing Center 1996 Biomed Workshops ************************************************************************** PITTSBURGH SUPERCOMPUTING CENTER BIOMEDICAL SUPERCOMPUTING INITIATIVE Biomedical Workshops offered by the Pittsburgh Supercomputing Center typically consist of theoretical lectures taught by leaders in the respective scientific discipline, and extensive hands-on computer sessions. During the computer sessions, participants are able to work on the examples provided or on their own experimental data. Attendance is limited to 20 participants to allow one-on-one instruction and encourage scientific interactions and discussions. Application deadlines are six weeks prior to the workshop. Researchers nationwide are invited to apply. For additional information, please refer to http://www.psc.edu/biomed/workshops.html CONTACT INFORMATION: Nancy Blankenstein, Biomedical Program Assistant, (412)268-4960, blankens@psc.edu TO APPLY FOR A WORKSHOP, please fill out the application form. The following four workshops will be offered during 1996: SUPERCOMPUTING TECHNIQUES FOR BIOMEDICAL RESEARCHERS; May 5-9. The purpose of this workshop is to introduce attendees to the concepts of supercomputing. The main goal is to provide researchers with a firm basis from which to analyze their applications for implementation in a supercomputing environment. After a brief introduction to PSC's supercomputing environment, including the architectures of the CRAY C90 and T3E, various vector and massively parallel programming models will be discussed. Message passing, performance monitoring, optimization techniques, and heterogeneous supercomputing will be introduced with emphasis on practical considerations. Specific real-world biomedical supercomputing applications will be presented to illustrate these concepts. Finally, a panel discussion will attempt to address researchers' individual application questions. NUCLEIC ACID AND PROTEIN SEQUENCE ANALYSIS; June 9-14. Emphasis will be on alignment of and pattern extraction from multiple sequences. Topics to be discussed include Comparing and aligning sequences Identifying informative patterns in a set of sequences Using extracted informative patterns to identify related sequences. Leaders are Dr. Gary Churchill, Cornell University; Dr. Michael Gribskov, San Diego Supercomputing Center and Dr. Hugh B. Nicholas, Jr., Pittsburgh Supercomputing Center. METHODS AND APPLICATIONS OF MOLECULAR MECHANICS AND DYNAMICS TO MOLECULES OF BIOLOGICAL INTEREST; August 7-10. Instructors include Dr. David Case, the Scripps Research Institute, Thomas Cheatham III, UCSF; Prof. Peter A. Kollman, UCSF, Dr. David A. Pearlman, Vertex Pharmaceuticals; and Bill Ross, UCSF. General aspects of molecular mechanics and dynamics theory and software will be discussed. The program AMBER will be utilized extensively in demonstrations. ADVANCED NUCLEIC ACID AND PROTEIN SEQUENCE ANALYSIS; Dates TBA; subject to funding availability. Open to researchers who have previously attended one of the PSC's annual "Nucleic Acid and Protein Sequence Analysis" workshops or who have appreciable experience with computerized sequence analysis. The workshop will build on previous experience to teach techniques for analyzing families and superfamilies of genes and proteins. Please fill out the following application form. APPLICATION FORM - Biomedical Workshop Application Deadline: six weeks prior to each workshop. PITTSBURGH SUPERCOMPUTING CENTER BIOMEDICAL SUPERCOMPUTING INITIATIVE WORKSHOP APPLICATION FORM Workshop I am interested in attending:_____________________________________ Name: ________________________________________________________________ Affiliation: ________________________________________________________________ Address: ________________________________________________________________ (Business) ________________________________________________________________ ________________________________________________________________ (Home) ________________________________________________________________ Telephone: ____________________________ ______________________________ (Business) (Home) *Social Security Number: _______-_____-_______ Citizenship:___________________ Electronic Mail Address:_______________________________________________________ Status: ___Graduate ___Post-doctoral Fellow ___Faculty ___Other (specify) Please indicate specifically any special housing, transportation or dietary arrangements you will need: ___________________________________________________ How did you learn about this workshop:_________________________________________ REQUIREMENTS: Applicants must submit a completed application form and a cover letter. The letter should describe, in one or two paragraphs, your current research, and how participating in the workshop will enhance this research. Please include a brief statement describing your level of experience with computers. Faculty members, staff and post-docs should provide a curriculum vitae. Graduate students must have a letter of recommendation from a faculty member. Please return all application materials six weeks before the workshop you are applying for to: Biomedical Workshop Applications Committee Pittsburgh Supercomputing Center 4400 Fifth Avenue, Suite 230C Pittsburgh, PA 15213 *Disclosure of Social Security Number is voluntary. PSC does not discriminate on the basis of race, color, religion, sex, age, creed, national or ethnic origin, or handicap. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chem-all-request@mailbase.ac.uk Wed Jul 5 13:55:56 1995 From: John Oversby To: sci-ed@mailbase.ac.uk Cc: john oversby Subject: 96.01.07 Modelling conference, Reading, UK Modelling conference, Leighton Park School, Reading (next to the university), 7th January, 1996, 10 am - 4 pm The conference will deal with areas of modelling in school science and technology, in museum education, and in science and technology at large. A leaflet explaining the nature of the programme is available from Mrs Y Lowe, Department of Science & Technology Education The University of Reading Bulmershe Court Earley Reading RG6 1HY UK Telephone 01734 318869 Fax 01734 318650 e-mail esslowey@reading.ac.uk Call for registration: 10 pounds sterling, inclusive of refreshments and buffet lunch. There will be ample room for parking. Places are limited and will be allocated in order of application. Please supply details of name, institution, correspondence address and telephone/fax numbers, and area(s) of interest. Call for poster papers: please provide a title and a synopsis for consideration by the organising committee by September 30th. Poster papers should relate directly to the theme of the conference and will be displayed during an extended lunch period. More details should be available with the ASE preliminary handbook for the Reading Meeting, sent to members of ASE in September. The Modelling Conference follows on immediately after the ASE Annual Meeting. Please contact me with any further questions. John Oversby - on behalf of the organising committee. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Mon Dec 11 18:31:00 EST 1995 From: ng570@andechs.pnl.gov (Kirk Peterson) Message-Id: <9512112322.AA09678@andechs.pnl.gov> Subject: 96.01.15 Relativistic Quantum Mechanics To: chemistry@ccl.osc.edu (Computational Chemistry List) Date: Mon, 11 Dec 1995 15:22:31 -0800 (PST) ANNOUNCEMENT: Workshop in Relativistic Quantum Mechanics by Dr. Ken Dyall (NASA Ames Research Center) January 15 - 19, 1996 at the Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA Sponsered by : Theory, Modeling, and Simulation Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory The workshop/short course will consist of a total of 16 lectures over a period of 5 days. An equal number of tutorials for discussion and problem solving are also scheduled during this time. The goals of the course are to provide the theoretical ground work necessary for research involving relativistic quantum mechanics. The course was originally taught last spring in Denmark at the graduate level ("Introduction to Relativistic Quantum Chemistry"). Topics to be covered include: "Classical" relativity, E&M, and quantization Relativistic quantum mechanics with the Dirac equation Four-component wave functions Quantum Electrodynamics Symmetry and double groups Dirac Hartree Fock and electron correlation Two-component wave functions Douglas-Kroll transformation Spin and spin-orbit coupling Perturbation theory Effective core potentials (ECPs) Further information, including registration materials, can be accessed via the Web at http://w3.pnl.gov:2080/quantum/index.html/ Specific questions can be directed to Kirk Peterson at ka_peterson@pnl.gov Pacific Northwest National Laboratory is a multiprogram national laboratory operated by Battelle Memorial Institute, under Contract No. DE-AC06-76RLO 1830. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Tue Jan 9 08:08:00 EST 1996 Date: Tue, 9 Jan 96 13:28:30 +0100 Message-Id: <9601091228.AA00308@scsx01.sc.ehu.es> To: chemistry@ccl.osc.edu From: ugalde@sq.ehu.es (Jesus M. Ugalde) Subject: 96.01.26 Electronic Structure: Prediction and Applications Electronic Structure: Prediction and Applications. 26 and 27 January 1996 Chemistry Department The University of the Basque Country Euskadi; Spain The "Electronic Structure: Prediction and Applications" workshop is scheduled to take place on Friday 26 and Saturday 27 January 1996 at the Chemistry Department of the University of the Basque Country. The workshop will consist of a series of invited talks of about 45 minutes durations followed by an open discussion of the topic for the remaining 10 minutes, according to the following programme: Chairman: J.M. Ugalde, The University of the Basque Country Friday, 26 9:00 R.J.Boyd, Dalhousie University "Molecular Electron Densities and Density Functional Theory" 10:00 C. Sarasola, The University of the Basque Country "Screening Effects on the Electronic Structure of Atoms and Molecules" 11:00 Coffee Break 11:30 P.M. Etxenike, The University of the Basque Country "Surface Image Electronic States" 12:30 Lunch 15:30 L.A.Eriksson, University of Stockholm "Understandind Radicals. Recent Results from Theoretical Studies of Radical-Matrix Interactions and Biophyiscals Systems" 16:30 A.Garcia, The University of the Basque Country "Structural Inestabilities in Poervskites: Ab Initio Calculation of the Dynamical Properties of Ferroelectric PbTiO3" Saturday, 27 9:00 F.Coss=EDo, The University of the Basque Country "Periselectivity in Electrocyclic Processes: [2+2] vs.[4+2] Selectivity in the Cycloaddition Reaction between Ketenes and a,b-Unsaturated Imines." 10:00 A. Largo, The University of Valladolid "Interstellar Chemistry of Binary Phosphorus-Carbon Compounds" 11:00 Coffee Break 11:30 M.Ya=F1ez, Autonomous Universty of Madrid "Ion Molecule Interactions in the Gas Phase. New Bonding and Reactivity Features" 12:30 Concluding Remarks. Publications Invited speakers will submit their contributions, which will be published as a book. Participants will receive a free copy of the book. Registration There will be no registration fee. Please do not hesitate to contact us if help and/or advice is needed to deal with accommodation and meals. Print off this form and fax or mail to the following address, Jesus M. Ugalde Kimika Fakultatea Euskal Herriko Unibertsitatea P.K. 1072; 20080 Donostia Euskadi (Spain) Voice: +3443-216 600 Fax: +3443-212236 e_mail: ugalde@sq.ehu.es Complete in block capitals Family Name: Title: First Name: Job Title: Organization: Address: Post/Zip Code: Country: Tel: Fax: E-mail: Vegetarian diet Yes/No The number of participants will fixed at a maximun of 30, in order to encourage informal exchanges about electronic structure related problems. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-mol-diversity@LISTSERV.ARIZONA.EDU Thu Nov 16 13:57:00 EST 1995 Message-ID: <199511161932.OAA00517@chi.xensei.com> Date: Thu, 16 Nov 1995 14:32:51 -0500 From: Charles Wyatt Subject: 96.02.01 3rd Annual Exploiting Molecular Diversity To: Cambridge Healthtech Institute, producer of meetings of interest to biomedical professionals is announcing their upcoming meeting, "Third Annual Exploiting Molecular Diversity, Small Molecule Libraries for Drug Discovery," to be held January 29-31, 1996 at the Hotel Del Coronado in Coronado California. (This meeting is to be immediately followed by "Solid Phase Synthesis: Developing Small Molecule Libraries," to be held on February 1-2, 1996). Topic Description: The use of combinatorial libraries has rapidly moved from curiosity to a fundamental technique that is revolutionizing high-throughput screening for drug discovery. The technology addresses a prime bottleneck, which has been the limitation of the available diversity of compounds to be screened. Further progress is still needed to expand diversity, to optimize strategies for identifying new leads, and for analoging of current leads. The progress of programs at many of the leading firms using combinatorial libraries, as well as innovations by various newer entrants into the field, will be presented. The third day of the meeting will feature targets and resulting compounds being developed by pharmaceutical and biotechnology companies. Session Chairs: Dr. Kevin Burgess, Texas A & M University Dr. Irwin Chaiken, University of Pennsylvania School of Medicine Dr. Richard A. Houghten, Torrey Pines Institute for Molecular Studies and Houghten Pharmaceuticals, Inc. Dr. Stuart A. Kauffman, Sante Fe Institute Dr. Michael R. Pavia, Sphinx Pharmaceuticals Dr. Michael Pirrung, Duke University Additional Speakers: Dr. John J. Baldwin, Pharmacopeia, Inc. Dr. Barr E. Bauer, MDL Information Systems, Inc. Dr. Douglas S. Clark, University of California, Berkeley, and EnzyMed,Inc. Dr. P. Dan Cook, Isis Pharmaceuticals, Inc. Dr. Richard Cramer, Tripos, Inc. Dr. E. Keith Davies, Chemical Design Ltd. Dr. Manoj C. Desai, Chiron Corporation Dr. Sheila DeWitt, DIVERSOMER Technologies, Inc. Dr. Robert O. Fox, The University of Texas Medical Branch at Galveston Dr. Mark A. Gallop, Affymax Research Institute Dr. Cheryl D. Garr, Panlabs Incorporated Dr. Todd L. Graybill, 3-Dimensional Pharmaceuticals, Inc. Dr. Joseph C. Hogan, Jr., ArQule, Inc. Dr. Michael Kahn, Molecumetics Ltd. Dr. Michal Lebl, Selectide Corporation/Hoechst Marion Roussel Dr. Christopher J. Molineaux, Pharmaceutical Peptides, Inc. Dr. Peter L. Myers, CombiChem, Inc. Dr. Peter V. Pallai, Procept, Inc. Dr. Alex Polinsky, Alanex Corporation Dr. Steven L. Teig, CombiChem, Inc. Dr. Katie A. Thompson, ChromaXome Corporation Dr. Barry E. Toyonaga, Ontogen Corporation Dr. Gary T. Wang, Abbott Laboratories Dr. Mark A. Wuonola, SCRIPTGEN Pharmaceuticals, Inc. Advance registration deadline: December 15, 1995. For more information, contact Cambridge Healthtech Institute. ______________________________ Cambridge Healthtech Institute 1037 Chestnut Street Newton Upper Falls, MA 02164 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ tel: 617.630.1300 fax: 617.630.1325 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ inquiries@healthtech.com World Wide Web http://www.healthtech.com/conferences [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Tue Jan 16 14:16:00 EST 1996 Date: 16 Jan 96 16:03 GMT From: CHEMX@AppleLink.Apple.COM (Chemical Design Inc, M Beisler,CST) Subject: 96.02.02 Pharma Industry Seminar To: CHEMISTRY@infomeister.osc.edu Chemical Design Inc is pleased to announce two free half-day seminars for the pharmaceutical and related industries, on Friday Feb. 2, 1996 in Mahwah, NJ: 1) Corporate Chemical Information Systems 2) Integrated Data Management for Combinatorial Chemistry For further information contact us by Phone: (201) 529-3323 Fax: (201) 529-2443 Email: chemx@applelink.apple.com [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Mon Dec 11 18:30:00 EST 1995 Date: Tue, 12 Dec 1995 10:19:45 +1000 To: chminf-l@iubvm.ucs.indiana.edu, chemistry@osc.edu, From: D.Winkler@chem.csiro.au (Dr. Dave Winkler) Subject: 96.02.05 Suprcomputing in Life Sciences Following our successful first ever Australian Symposium , CSIRO Supercomputing Support Group is organising the Second CSIRO Symposium on "COMPUTATIONAL CHALLENGES IN LIFE SCIENCES" 5-7 February 1996 Melbourne, Australia Aim of the Symposium: -------------------- To bring together CSIRO and other researchers in the life sciences to hear about and discuss current trends in computational approaches to complex biological problems. Expected Outcome: ----------------- Attendees wiil gain a better understanding of the capabilities and current applicability of advanced computational systems to life sciences research. Venue: ------ Theatres 1 & 2 SEECS Building Melbourne University 221 Bouverie Street Carlton, Victoria 3053 Australia Symposium Topics: ----------------- 1. Nervous system modelling and simulation 2. Organ and organism modelling: virtual plants, visible man 3. Bioinformatics 4. Drug design, biochemistry, molecular biology 5. Imaging methods and interpretation techniques: x-ray, NMR, MR imaging, etc; 3D and 4D visualisation Full details and registration form is available at: http://www.mel.dit.csiro.au/LifeSci/cfp.html Cheers, Dave Dr. David A. Winkler Voice: 61-3-542-2244 Principal Research Scientist Fax: 61-3-543-8160 CSIRO Division of Chemicals and Polymers CSIRO: http://www.csiro.au Private Bag 10,Rosebank MDC, Clayton, Australia http://www.chem.csiro.au [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Mon Oct 9 15:00:00 EDT 1995 From: "Goodin, Bill" To: chemistry@osc.edu Cc: "Goodin, Bill" Subject: 96.02.12 UCLA Computer-Aided Molecular Design Date: Sun, 08 Oct 95 17:12:00 PDT On February 12-15, 1996, UCLA Extension will present the short course, "Computer-Aided Molecular Design", on the UCLA campus in Los Angeles. The instructors are Richard Judson, PhD, Sandia National Laboratories; Michael Colvin, PhD, Sandia National Laboratories; and Tony Hopfinger, PhD, University of Illinois at Chicago. This course provides a broad introduction to computer-aided molecular design. It describes how computational methods can be appropriately applied to real-world problems in the pharmaceutical, biotechnology and chemical industries. A variety of methods are discussed, ranging from statistical methods based on experimental data to high level ab initio quantum chemical calculations. The methods to be introduced include molecular dynamics, quantum chemistry, statistical methods such as QSAR (Quantitative Structure Activity Relationships), and diffusion and compartment models for drug delivery. Sections of the course also introduce homology-based protein modeling and general purpose optimization methods used across a range of computational chemistry methods. The course combines descriptions of methods with applications to specific areas, including predictions of physical properties of molecules (solubilities, conformations, pKa, diffusion coefficients, etc.), predictions of binding properties of drugs (binding geometries and energetics), and statistical prediction of various properties from experimental data. Each method is illustrated with a case study, and the material in the lectures are reinforced through hands-on computer laboratory sessions. The course is designed to benefit: o Professionals in the pharmaceutical, biotechnology or chemical industry who are evaluating the usefulness of molecular modeling o Professionals moving into the area of modeling o Modelers who are expert in one field but who wish to broaden their expertise. Major benefits from the course include: o How computer modeling can be used for the design of molecules o How to choose the appropriate modeling method for specific problems o How to apply standard molecular modeling tools o How to assess the accuracy of predictions made by computer models. The course fee is $1395, which includes extensive course materials. For additional information and a complete course description, please contact Marcus Hennessy at: (310) 825-1047 (310) 206-2815 fax mhenness@unex.ucla.edu [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Thu Dec 14 09:12:00 EST 1995 Date: Thu, 14 Dec 1995 07:52:30 -0600 From: balajiv@ncsa.uiuc.edu (Balaji Veeraraghavan) To: chemistry@osc.edu Subject: 96.02.27 Intro to Gaussian: Theory and Practice The National Center for Supercomputing Applications and Silicon Graphics Computer Systems, Inc. are pleased to announce: INTRODUCTION TO GAUSSIAN: THEORY AND PRACTICE Date: February 27 - March 1, 1996 Location: Silicon Graphics, Inc. Mountain View, Ca. The National Center for Supercomputing Applications (NCSA) in conjunction with Silicon Graphics, Inc. (SGI) are pleased to sponsor "Introduction to Gaussian: Theory and Practice." This workshop will be presented in conjunction with Gaussian, Inc. and Semichem, Inc., from February 27 to March 1, 1996 in the SGI facilities in Mountain View, California. The workshop will cover the full range of methods available in the Gaussian package with emphasis on new methods and features which make Gaussian applicable to an ever widening spectrum of research applications. The workshop is structured to provide an introduction to electronic structure theory as well as a hands-on review for researchers active in the field. The workshop is open to researchers at all levels of academic, government and industrial research. Instructors: Prof. Gustavo Scuseria Rice University Prof. George A. Petersson Wesleyan University Dr. Douglas J. Fox Gaussian, Inc. Dr. Roberto Gomperts Silicon Graphics, Inc. Dr. Balaji Veeraraghavan NCSA Tentative Agenda Topics: Introduction to Electronic Structure Theory Model Chemistries: A Framework for Understanding Electronic Structure Theory Results MCSCF Methods and Applications Geometry Optimization Techniques Electron Correlation Methods Density Functional Theory Methods Excited States via CI Singles Thermochemistry via Model Chemistries Interpretation of Gaussian 94 Results Predicting Molecular Properties Solvent Effects on Molecular Electronic Structure Gaussian Utilities Estimating Resource Requirements There will be hands-on sessions each day between the morning and afternoon lectures. Additional hands-on sessions will be available until the building closes. Workshop participants will be provided with use of an SGI workstation to complete exercises, experiment and/or conduct short research topics. Each workshop participant will also be provided a copy of the lecture notes and a copy of the Gaussian 94 User's Reference. ---------------------------------------------------------------------------- APPLICATION PROCEDURE All applicants must submit the attached application form and a cover letter which briefly (one or two paragraphs) describes your current research and how participating in this workshop will enhance your research. The cover letter should also include one or two sentences indicating your level of experience with computers. Seats are limited and the potential applicants are encouraged to send the application material ASAP. Costs: Workshop registration: $250.00 Hotel accomodations: A list of hotel accomodations in the vicinity of the SGI facility will be made available to all registrants. Hotel accomodations will be the responsibility of each participant. A list of nearby hotels will be provided upon registration, local transportation will also be arranged. Meals: Meals will be the responsibility of each participant. PLEASE RETURN YOUR APPLICATION MATERIALS TO: Workshop coordinator Gaussian, Inc. Carnegie Office Park Bldg. 6, Suite 230 Pittsburgh, PA 15106 USA Additional information can be obtained from Telephone: (412) 279-6700 Fax: (412) 279-2118 Email: info@gaussian.com DEADLINES: Receipt of Registration Materials: February 9, 1996 APPLICATION FORM: Name: Affiliation: Address: Telephone: Facsimile: E-Mail Address: Nationality: Passport Number (for noncitizens): Machine and User Account Name: Please indicate your Research Standing (check one): Faculty _______ Postdoctorate _______ Graduate Student ______ Undergraduate Student _______ University Research Staff _______ University Non-Research Staff ______ Government _______ Industrial ______ Other ______ Remember to include the cover letter with the additional information. -------------------------------------------------------------------------- This notice is sent without warranty of any kind, expressed or implied by Gaussian, Inc. or SGI. Gaussian is a trademark of Gaussian, Inc. **************************************************************************** ----------------------------------------------------------------------- Balaji Veeraraghavan, Ph. D. Phone : 217-333-2754 Research Programmer, Chemistry Fax : 217-244-2909 NCSA email : balajiv@ncsa.uiuc.edu 4151 Beckman Institute 405 N. Mathews Avenue Urbana, IL 61801 ----------------------------------------------------------------------- [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-mol-diversity@LISTSERV.ARIZONA.EDU Mon Dec 18 08:03:00 EST 1995 Date: Mon, 18 Dec 1995 07:52:57 EST From: Wendy Warr Subject: 96.02.27 Synthetic Challenges in Combinatorial Chemistry To: MOL-DIVERSITY@LISTSERV.ARIZONA.EDU SYNTHETIC CHALLENGES IN COMBINATORIAL CHEMISTRY Organized by the SCI Fine Chemicals Group February 27, 1996, SCI, 14/15 Belgrave Square, London SW1X 8PS SCI members 55 pounds, non-members 98 pounds Dinner (optional) 35 pounds Applications to address above or phone +44 171 235 3681, fax +44 171 823 1698 PROGRAM 09.15 Registration and coffee 09.55 Opening remarks, Dr. I Cliffe, Cerebrus UK 10.00 Challenges in combinatorial chemistry :synthesis, labeling, screening and deconvolution. Prof. D. Gani, Univ. of St. Andrews, Scotland 10.45 Combinatorial organic synthesis: applications to drug discovery. Dr. E. Gordon, Affymax, Palo Alto, CA. 11.30 Break 11.40 Reactions of crosslinked polymers: what goes on in the beads? Prof. P. Hodge, Univ. of Manchester, England 12.25 Lunch 1.40 New leads by synthesis and screening of combinatorial libraries. Dr. J. Steele, Pfizer Central Research, UK. 2.25 Synthesis and application of small molecule combinatorial libraries in lead generation. Dr. F. Cassidy, SmithKline Beecham Pharmaceuticals, UK 3.10 Tea 3.40 Automation of organic synthesis. Mr. B Main, Zeneca Pharmaceuticals, UK 4.25 Advances in the simultaneous synthesis and screening of organic compound libraries. Prof. J. Ellman, UC Berkeley, USA 5.10 Closing remarks 5.15 Wine mixer, sponsored by Cerebrus, UK 6.30 Optional symposium dinner [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From info@daylight.com Wed Nov 22 21:18:00 EST 1995 Date: Wed, 22 Nov 95 19:16:54 MST From: info@daylight.com (Daylight Information) Message-Id: <9511230216.AA08910@day.daylight.com> To: jkl@osc.edu Subject: 96.02.27 Daylight User Group Meeting MUG96 Daylight Chemical Information Systems, Inc. ANNOUNCEMENT Daylight User Group Meeting: MUG '96 February 27 - March 1, 1996 Santa Fe, NM You are invited to join us for the tenth annual Daylight user-group meeting. Sessions taking place over three and a half days will include tutorials, introduction of new software, user presentations, and future developments. See below for the prelimary agenda. MUG '96 will be held at the Eldorado Hotel, 309 W. San Francisco St., a few blocks west of the Santa Fe Plaza. We're going to try a different meeting format this year (as discussed at the MUG '95 "futures" session). There is nothing actually wrong about the old format -- it did serve us for nine consecutive years of wonderful meetings. But (as with chemical information formats) we can always try to do better. Here is the preliminary schedule: ------------------------------------------------------------------------------- Daylight User Group Meeting: MUG '96 February 27 - March 1, 1996 Santa Fe, NM Preliminary Schedule Tuesday-Friday: 8:00- 8:30 Continental breakfast 10:30-11:00 Coffee break each day in meeting room 1:00- 2:00 Lunch provided each day at Eldorado 2:00- 7:00 (Tues-Thur) Free time to talk, ski, hack, visit museums, etc. Computers will be available in break-out room. February 27th Tuesday: 8:30-10:30 Daylight software overview 11:00- 1:00 Database design & management 1:00- 2:00 Lunch 7:00- 9:00 Interesting toolkit applications February 28th Wednesday: 8:30-10:30 Daylight Release 4.5 "New tools, new interfaces" 11:00- 1:00 Reaction toolkit and databases 1:00- 2:00 Lunch 4:30 Bus leaves for ski lodge 7:30 Banquet at Santa Fe Ski Lodge February 29th Thursday: 8:30-10:30 User presentations 11:00- 1:00 More user presentations 1:00- 2:00 Lunch 7:00- 9:00 Sitting in the zero-cost seat March 1st Friday: 8:30-10:30 Future directions 11:00- 1:00 Open discussion 1:00- 2:00 Lunch 2:00 Tear-down Note Workstations will be available for use all week except Wednesday evening. Snacks and soft drinks will be served Tuesday-Thursday afternoons. ------------------------------------------------------------------------------- This is close to the the Faraday Society format which was popularized by the Gordon Research Conferences. The chief feature is that the afternoons are not formally scheduled. This suits our meeting well, allowing conferees to get out in the sunshine, walk about and talk to each other, allows time for a poster session and encourages leisurely hands-on use of the machines. Due to the evening sessions we retain 6 hours of formal presentations per day, but (unlike the GRC's) we're not scheduling one after the banquet. As always, a number of workstations will be available for hands-on use each afternoon. In past years, we've had a wonderful collection of innovative research papers, reports, posters, and software demonstrations presented by users. Let's keep it up. All "muggers" are invited to contribute in any of these forms. Senior research scientist or student, if you've done something clever with the toolkit (or chem info in general), this means you. It's amazing how many of the ideas presented at these meetings turn in to tools which get used in unexpected ways and and turn into new ideas which get turned into new tools. The preliminary agenda allows plenty of time for user presentations. If you want to give a talk or poster, indicate so on the registration. The banquet will again be held on Wednesday evening at the Santa Fe Ski Lodge, in the mountains 4000' above Santa Fe. Be sure to bring your snow-suits! Registration: Registration fee is $325 for all four days. Prices include breakfast and lunch each day and a banquet dinner Wednesday evening. Call for academic discount and any other arrangements. If you have World Wide Web access, please pre-register online via the Daylight meetings page at http://www.daylight.com/Meetings1.html. (You will still need to send your fee to be officially registered.) If you do not have WWW access, please complete the form below and mail it with fees to the Irvine Daylight office. Hotel reservations should be made directly with the Eldorado Hotel at 800-955-4455 (or 505-988-4455, fax=505-988-5376). Ask for the Daylight "MUG '96 Meeting" rate. Rooms (single or double) are $103/night + tax. For further information, please email Info@Daylight.com, or call the corporate office at (714)476-0451. The Daylight Krewe. Tue Nov 21 1995 -------------------------------------------------------------------------------- Daylight MUG '96 Registration Form ---------------------------------- Name ______________________________________________________ Organization ______________________________________________ Email ____________________________ Phone ____________________________ Address ___________________________________________________ ___________________________________________________ ___________________________________________________ Planned days of attendance: Tuesday, February 27 _____ (please check) Wednesday, February 28 _____ Thursday, February 29 _____ Friday, March 1 _____ Would you like to give a talk or poster? If yes, describe. 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 chemistry-request@infomeister.osc.edu Wed Feb 21 15:14:00 EST 1996 From: "Bruce A. Luxon" Date: Wed, 21 Feb 1996 13:48:47 -0600 To: CHEMISTRY@infomeister.osc.edu, amber@cgl.ucsf.EDU Subject: 96.03.01 Structural Biology Symposium Final Announcement STRUCTURAL BIOLOGY SYMPOSIUM UNIVERSITY OF TEXAS MEDICAL BRANCH AT GALVESTON Sealy Center for Structural Biology and the Department of Human Biological Chemistry & Genetics MARCH 1-3, 1996 Dear Colleague: Final details for the Structural Biology Symposium at UTMB are enclosed. If you have not already registered, we would like to invite you and your colleagues to join us in our inaugural celebration of the UTMB Structural Biology Program and the Sealy Center for Structural Biology by participating in our Structural Biology Symposium scheduled for March 1-3, 1996. This meeting will bring together scientists who are interested in applying insights from structural biology and solution thermodynamics to solve biological and biomedical problems. The speakers at the symposium are distinguished researchers from a wide spectrum of scientific disciplines. If you are planning to attend the Symposium, please inform us of your coming as well as who may be accompanying you by no later than February 26th. Furthermore, if you intend to participate in the poster session, all abstracts must be received no later than February 26th as well. Regarding accomodations for the event, a block of rooms has been reserved for Symposium attendants at the beachfront Hotel Galvez. However, prior to your arrival in Galveston it is necessary that you fill out the hotel form provided below to guarantee a reserved room. Although there is no registration fee, $50 will be assessed for those who wish to optionally participate in the Friday reception, Saturday lunch and dinner banquet, and Sunday brunch. Please make all payments made out to UTMB-SCSB. In addition, checks will be the only form of payment accepted. Send all inquiries and responses to: Jacqueline Luxon; Administrative Secretary ADDRESS: Sealy Center for Structural Biology Dept. for Human Biological Chemistry and Genetics University of Texas Medical Branch Galveston, TX. 77555-1157 PHONE: (409)747-6800 FAX: (409)747-6850 EMAIL: jacky@nmr.utmb.edu Thank you, and we look forward to your participation in the Symposium. UTMB Symposium Organizing Committee: D. Wayne Bolen Werner Braun Wlodzimierz M. Bujalowski Edmund W. Czerwinski Robert Fox David G. Gorenstein James C. Lee Bruce A. Luxon Jan F. Post Stanley Watowich ---------------------------------------------------------------------- Symposium Information and Registration Information and the registration and hotel forms may also be found on the Sealy Center for Structural Biology server- URL http://www.scsb.utmb.edu:90/ You may also e-mail or print the registration and hotel forms below and send them to Jacqueline Luxon at the above address. ---------------------------------------------------------------------- CALL FOR ABSTRACTS, HOTEL AND REGISTRATION FORMS DEADLINE FOR THE SUBMISSION OF ABSTRACTS: FEBRUARY 26, 1996 --------------------------------------------------------------------- FINAL SCHEDULE _______________________________________________________________________________ FRIDAY, MARCH 1, 1996 _______________________________________________________________________________ 3:00 P.M. - 4.00 P.M. Registration Levin Hall 4:00 P.M. Opening Remarks Levin Hall President Thomas James - UTMB 4:15 P.M. Plenary Lecture Levin Hall Frederic Richards - Yale "The Structure of Proteins - Change in Dogma with Time" 6:00 P.M. - 7:30 P.M. Reception Levin Hall ________________________________________________________________________________ SATURDAY, MARCH 2, 1996 ________________________________________________________________________________ 9:00 A.M. - 9:50 A.M. Angela Gronenborn - NIH Levin Hall "Structure of Protein-DNA COmplexes: Intercalation, DNA Bending and Transcriptional Control" 9:50 A.M. - 10:40 A.M. Don Wiley - Harvard Levin Hall "Structural Biology of Cellular Immunity" 10:40 A.M. - 11:10 A.M. Break & Posters Levin Hall 11:10 A.M. - 12:00 noon Robert L. Baldwin - Stanford Levin Hall "The Molten Globule Intermediate of an Apomyoglobin" 12:00 noon - 12:30 P.M. Werner Braun - UTMB Levin Hall "Self-Correcting Distance Geometry: A New Method for Protein Modeling and NMR Determination" 12:30 P.M. - 2:00 P.M. Lunch and visit to the NMR Center Dockside Blg. 2:00 P.M. - 2:50 P.M. Florante Quiocho - Baylor Levin Hall "Molecular Recognition by Proteins: From the Stringent to the very Loose" 2:50 P.M. - 3:40 P.M. Thomas James - University of Levin Hall California - San Francisco "Nucleic Acid Structure and Dynamics" 3:40 P.M. - 4:00 P.M. Break 4:00 P.M. - 4:50 P.M. Gary Ackers - Washington U. Levin Hall "The Intermediates of Hemoglobin Cooperativity Provide Striking New Insights into Allostery" 4:50 P.M. - 5:20 P.M. Robert Fox - UTMB Levin Hall "SH3 Domain Peptide Recognition" 5:20 P.M. - 6:30 P.M. Poster and Reception Levin Hall 7:30 P.M. Banquet Hotel Galvez ________________________________________________________________________________ SUNDAY, MARCH 3, 1996 ________________________________________________________________________________ 10:00 A.M. - 12:00 noon Discussion - Brunch Levin Hall "Future Directions of Structural Biology" ALL SPEAKERS WILL SERVE AS PANEL MEMBERS 12:00 noon - 1:00 P.M. Break NMR Techniques Workshop Levin Hall (In Cooperation with Varian Instruments) 1:00 P.M. - 2:00 P.M. George Gray - Varian Instruments Levin Hall "Recent Advances in NMR Technology for Biomolecular NMR" 2:00 P.M. - 2:30 P.M. Shanmin Zhang - UTMB Levin Hall "Suppression of Radiation Damping During Acquisition" 2:30 P.M. - 4:00 P.M. Additional short contributions Levin Hall 4:00 P.M. - 5:00 P.M. Applications on Varian/Oxford 600 Dockside Blg. and 750 Unity Plus and Varian/HARC 400 MHz Unity PLus systems with George Gray and NMR Center staff ---------------------------------------------------------------------- CLIMATE The weather in Galveston, a resort island off the Texas coast near Houston, in March is warm with average temperatures ranging from a low of 55 degrees to a high of 75 degrees. ---------------------------------------------------------------------- TRAVEL AND ACCOMMODATION Hotel space has been reserved at the Hotel Galvez, however, it is not possible to guarantee conference rates: Rate: $65/Single, $85/Double $95/Triple & Quad, $175/Deluxe Suites FOR RESERVATIONS CALL: 1-800-392-4285 ---------------------------------------------------------------------- POSTER INFORMATION Posters should be no larger than 4'x6'. Abstracts of 1 page listing title, authors and affiliation should be provided prior to the meeting. ---------------------------------------------------------------------- COSTS: There is no registration fee. However, payment of $50.00 total for optional receptions, lunches and dinners should be made to UTMB-SCSB by February 26th. Please, payment by checks only. ---------------------------------------------------------------------- TRAVEL TO GALVESTON AND PARKING INFORMATION >From Houston to the Hotel Galvez Take I-45 South, upon entering Galveston, I-45 ends and becomes Broadway. Stay on Broadway till 20th Street. Turn right on 20th and stay until it ends at the Seawall. The hotel will be at the corner of 20th and Seawall. >From Hotel Galvez to UTMB Campus Go down the Seawall till 6th Street, also called University Boulevard. Turn left on 6th and stay until you arrive on Campus. Gerland Grocery store will be on your right and the parking garage on your left. Note: This parking will be only for Friday. On Saturday and Sunday you will park in a lot behind Levin Hall, where the meeting will be held, and it will be free. >From Friday Parking to Levin Hall Exit parking garage on Market Street, stay on Market Street till Levin Hall, you will pass on your right, the Admin Annex, Child Health Center, Moody Medical Library, a small rose garden and then Levin Hall, so the 4th Building on your right will be Levin Hall. As soon as you pass the rose garden, there will be stairs going up to the second floor of Levin Hall where the meeting will be held. >From Hotel Galvez to Saturday Parking for Levin Hall Go down the Seawall and turn left on 11th Street. The parking entrance faces 11th Street and is located between Market Street and Mechanic Street. The back of Levin Hall faces the parking lot. From the parking lot cross the street, stay on the left side of Levin Hall and walk around the building until you find stairs going up to the 2nd floor where the symposium will be held. You must enter this side only. ---------------------------------------------------------------------- STRUCTURAL BIOLOGY SYMPOSIUM, UNIVERSITY OF TEXAS MEDICAL BRANCH AT GALVESTON MARCH 1-3, 1996 REGISTRATION FORM NAME:______________________________________________________________________ WORK ADDRESS:______________________________________________________________ INSTITUTION NAME:____________________________________________________________ INSTITUTION NAME:____________________________________________________________ CITY:__________________________________STATE:_____________ZIP CODE:__________ OFFICE PHONE:____________________FAX NUMBER:_________________________________ EMAIL ADDRESS:______________________________________________________________ CHECK THOSE WHICH APPLY: ______Enclosed is my check for $50.00. ______I will be participating in the Symposium on: FRIDAY_________ SATURDAY_______ SUNDAY_________ ______I will be participating in the poster session and have included a copy of my abstract. ---------------------------------------------------------------------- HOTEL REGISTRATION FORM NAME:______________________________________________________________________ WORK ADDRESS:______________________________________________________________ INSTITUTION NAME:____________________________________________________________ CITY:__________________________________STATE:_____________ZIP CODE:__________ OFFICE PHONE:____________________FAX NUMBER:_________________________________ EMAIL ADDRESS:______________________________________________________________ ARRIVAL DATE:_____________________DEPARTURE DATE:____________________________ FOR ARRIVALS LATER THAN 6:00 P.M., A CREDIT CARD NUMBER IS NEEDED CREDIT CARD (i.e. type)______________________________________________________ CREDIT CARD ACCT. #_______________________________________EXP. DATE__________ ACCOMMODATION DESIRED: ________SINGLE ACCOMMODATIONS $65.00/NIGHT ________DOUBLE ACCOMMODATIONS $85.00/NIGHT ________TRIPLE AND QUAD ACCOMODATIONS $95.00/NIGHT ________DELUXE SUITES $175.00/NIGHT ----------------------------------------------------------------------------- Please complete and return the conference registration form and/or hotel registration form, together with your payment, to: Jacqueline Luxon; Administrative Secretary ADDRESS: Sealy Center for Structural Biology Dept. for Human Biological Chemistry and Genetics University of Texas Medical Branch Galveston, TX. 77555-1157 PHONE: (409)747-6800 FAX: (409)747-6850 EMAIL: jacky@nmr.utmb.edu David Gorenstein Director, Sealy Center for Structural Biology Professor, Dept. of Human Biological Chemistry and Genetics University of Texas Medical Branch Galveston, TX 77555-1157 Office: (409) 747 6801 Main Office/Voice Mail: (409) 747 6800 Fax: (409) 747 6850 E-MAIL ADDRESS: david@nmr.utmb.edu http://www.nmr.utmb.edu/ -- *=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-* * Bruce A. Luxon, Ph.D * * Assistant Professor * * Sealy Center for Structural Biology U * Dept. of Human Biological Chemistry & Genetics T * University of Texas Medical Branch M * Galveston, TX 77555-1157 B * * * (409)747-6802; Fax (409)747-6850 * * bruce@nmr.utmb.edu http://www.nmr.utmb.edu/ * *=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-* [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From wehart@kiva.cs.sandia.gov Wed Jan 24 15:32:07 1996 Date: Wed, 24 Jan 96 13:30:52 MST From: wehart@cs.sandia.gov (William E. Hart) To: chemistry-request@infomeister.osc.edu Subject: 96.03.04 2nd SNL Wrksp on Comp. Mol. Biol. The Second Sandia National Laboratories Workshop on Computational Molecular Biology March 4-6, 1996 Albuquerque, New Mexico Organized in collaboration with DIMACS Special Year on Mathematical Support for Molecular Biology Funded by DOE MICS Office of Scientific Computing Applied Mathematics Program Dr. Fred Howes, Director ------------ UPDATE ------------- We are pleased to announce that the DOE Office of Health and Environmental Research, Human Genome Program has generously provided some financial support for graduate students and postdocs to attend the 2nd SNL Workshop on Computational Molecular Biology. Accordingly, we will be granting partial financial support for ten graduate students and/or postdocs. Please send email or contact Sorin Istrail. Include a vita and a description of current research. A decision will be made by February 21, 1996. We apologize for the late date of this announcement, but our efforts to obtain this funding have just recently succeeded. Interested parties should also finalize their travel arrangements immediately, as space is limited. For further information on the workshop can be obtained at http://www.cs.sandia.gov/cmb_workshop96.html ------------- Update (1) A Poster Session was added to the program due to repeated suggestions from the participants. It will be scheduled on Monday March 4, 1996 Interested participants should send a ONE PAGE ABSTRACT via email to Susan Flores (sgflore@cs.sandia.gov) by February 17. A book of abstracts will be available at the workshop. (2) Information about the workshop could be obtained from the workshop web page http://www.cs.sandia.gov/cmb_workshop96.html (a previous announcement included a missprint in the web address) or contacting: Sorin Istrail, Workshop Chair Sandia National Laboratories Massively Parallel Computing Research Laboratory Algorithms and Discrete Mathematics Albuquerque, NM 87185-1110 Phone : (505) 845-7612 Secretary: (505) 845-7432 Fax : (505) 845-7442 Email : scistra@cs.sandia.gov www : http://www.cs.sandia.gov/~scistra/ -------------------------- The Second Sandia National Laboratories Workshop on Computational Molecular Biology will be held at the Albuquerque Hilton in Albuquerque, New Mexico, March 4-6, 1996. The Workshop is organized in collaboration with DIMACS Special Year on Mathematical Support for Molecular Biology. The focus of the workshop is on open problems and research directions in Computational Molecular Biology. In addition to talks given by active researchers in this field, several plenary lectures will be presented by speakers of highest distinction in computational molecular biology. ........................................................................... Program Committee Martin Farach (Rutgers University and DIMACS) Nathan Goodman (Whitehead Institute/MIT Center for Genome Research) Sorin Istrail (Sandia National Laboratories) Pavel Pevzner (University of Southern California) Organizing Committee The workshop is hosted by the members of DOE's Sandia Labs Computational Biology Project. Committee Members: Sarina Bromberg, David Greenberg, William E. Hart, Sorin Istrail and Cindy Phillips. ........................................................................... Program Sunday, March 3 7:00-9:00 Reception Monday, March 4 8:00-9:00 Reception and registration 9:00-9:15 Introductory Remarks, Sorin Istrail 9:15-12:15 Session 1 9:15-10:05 Plenary Lecture: Simulations of Protein Folding: From the Native to the Denatured State and Back Again Martin Karplus Department of Chemistry, Harvard University 10:20-11:10 Plenary Lecture: Combinatorial Aspects of Restriction Mapping Richard Karp Department of Computer Science, University of Washington 11:25-12:15 Plenary Lecture: Protein Folding: Simple Computational Models Ken Dill Department of Pharmaceutical Chemistry, University of California San Francisco 12:15-2:00 Lunch Break 2:00-5:00 Session 2 2:00-2:35 Gene Recognition: Combinatorics versus Statistics Pavel Pevzner Department of Mathematics and Molecular Biology, University of Southern California 2:45-3:20 Heuristics for Searching Sequence Databases Stephen Altschul National Center for Biotechnology Information, NIH 3:30-4:05 Approximation Algorithms in Computational Biology R. Ravi Department of Operations Research, Carnegie-Mellon University 4:15-4:50 New Protein Folding Algorithms with Near-optimal Performance William Hart Sandia National Laboratories 5:00-6:00 Discussion Session Jonathan King, Chair 6:30 Dinner Tuesday, March 5 9:00-12:15 Session 3 9:00-9:50 Plenary Lecture: TBA Michael Waterman Department of Mathematics and Molecular Biology, University of Southern California 10:05-10:55 Plenary Lecture: Mathematical Issues in Molecular Recognition Irwin Kuntz Department of Pharmaceutical Chemistry, University of California San Francisco 11:10-12:00 Plenary Lecture: Protein Folding, Protein Misfolding, and Human Disease Jonathan King Department of Biology, Massachusetts Institute of Technology 12:15-2:00 Lunch Break 2:00-4:15 Session 4 2:00-2:35 What makes protein folding cooperative? Sarina Bromberg Sandia National Laboratories 2:45-3:20 How Hard is the Integration of Physical Maps? Ron Shamir Department of Computer Science, Tel-Aviv University 3:30-4:05 New Fast Algorithms for Finding Optimal Evolutionary Trees Tandy Warnow Department of Computer Science, University of Pennsylvania 6:00 Dinner Banquet and Discussion Session Pavel Pevzner, Chair High Finance Restaurant atop Sandia Peak (10,378 feet) Wednesday, March 6 9:00-12:00 Session 5 9:00-9:35 The Data Management Systems Used to Map the Human and Mouse Genomes at the Whitehead Institute/MIT Center for Genome Research Nat Goodman Whitehead Institute/MIT Center for Genome Research 9:45-10:20 Efficient Algorithms for Inverting Evolution Martin Farach Department of Computer Science, Rutgers University 10:30-11:05 Computing Optimal Multiple Sequence Alignments John Kececioglu Department of Computer Science, University of Georgia 11:15-11:50 Protein Structure Prediction by Threading Steve Bryant National Center for Biotechnology Information, NIH 12:00-2:00 Lunch Break (on your own) 2:00-4:15 Session 6 2:00-2:35 Constructing Evolutionary Trees in the Presence of Polymorphic Characters Cynthia Phillips Sandia National Laboratories 2:45-3:20 Maping Clones with A Given Ordering or Interleaving Tao Jiang Department of Computer Science, University of Washington 3:30-4:05 Graph Traversals, Genes, and Matroids; A Result On Sequencing by Hybridization Dan Gusfield Department of Computer Science, University of California at Davis ........................................................................... List of Invited Participants Plenary Speakers Ken Dill is Professor of Chemistry in the Department of Pharmaceutical Chemistry at the University of California San Francisco and the director of the UCSF Center for Statistical Mechanics of Macromolecules. His research revolutionized the thinking about protein folding and has provided fundamental insight into the principles of protein folding. He has made major contributions in the understanding of the hydrophobic effect. Areas of interest: protein folding, statistical mechanics of biomolecules. Richard Karp is Professor of Computer Science at University of Washington. He is the recipient of the 1985 ACM Turing Award (the "Nobel Prize" in Computing) and is a member of the National Academy of Sciences and the National Academy of Engineering. Areas of interest: combinatorial algorithms and their application in molecular biology. Martin Karplus is Theodore William Richards Professor of Chemistry at Harvard University and Professeur Conventionne at the Universite Louis Pasteur. He is a member of the National Academy of Sciences, American Academy of Arts and Sciences, International Academy of Quantum Molecular Science and recipient of numerous awards. He is one of the top researchers in the field of protein folding and his contributions have been of fundamental importance to the development of protein folding research. His recent work is concerned with molecules that play an important role in living systems. Areas of interest: theoretical chemistry, including electronic interpretations of NMR and ESR spectra of molecules, the development of techniques for evaluation of molecular properties, the formulation of detailed models for chemical reactions, and protein folding. Jonathan King is Professor of Biology in the Department of Biology at Massachusetts Institute of Technology and director of the MIT Biomedical Electron Microscope Facility. He is Councillor of the Biophysical Society and a recipient of the Antartic Service Medal of the National Science Foundation. Areas of interest: the folding of large proteins, the structure and assembly of virus particles, and the genetic control of biological assembly processes. Irwin Kuntz is professor of Chemistry and Pharmaceutical Chemistry at the University of California, San Francisco, Director of the UCSF Molecular Design Institute, and he is the 1996 UCSF Faculty Lecturer. He is one of the most influential pioneers in the area of rational drug design, the creator of the DOCK drug design program and the developer of the distance geometry methods widely used in biochemistry. Areas of interest: protein folding, protein structure determination, and ligand-macromolecule interactions. Michael Waterman is the USC Endowed Associates Chair Professor of Mathematics and Biological Sciences at the University of Southern California. He is a Fellow of the Institute of Mathematical Statistics, the American Association for the Advancement of Science and the American Academy of Arts and Sciences. His pioneering research in global sequence alignment, predicting RNA secondary structures and inferring evolutionary histories established rigorous foundations that fostered the development of the field of Computational Molecular Biology. He is the co-author of the Smith-Waterman local alignment algorithm, and the co-author of the Lander-Waterman formulas for the analysis and design of physical mapping experiments. Areas of interest: computational molecular biology. Regular Speakers Stephen Altschul is a Senior Investigator at the National Center for Biotechnology Information, National Institutes of Health. Areas of interest: algorithms and scoring systems for biological sequence comparison. Sarina Bromberg is a Computational Scientist at Sandia National Laboratories. Areas of interest: protein folding, stability, and cooperative conformational changes. Steve Bryant is a Senior Investigator at the National Center for Biotechnology Information, National Institutes of Health. Areas of interest: protein structure modelling, structure comparison, structure database design. Martin Farach is Associate Professor of Computer Science at Rutgers University. Areas of interest: algorithmic phylogeny, string matching, design and analysis of combinatorial algorithms. Nat Goodman is a Senior Research Scientist at the Whitehead Institute for Biomedical Research, Associate Director of the Whitehead/MIT Center for Genome Research, and Senior Staff Scientist at the Jackson Laboratory. Areas of interest: informatics systems for genomics. Dan Gusfield is a Professor of Computer Science at the University of California at Davis. Areas of interest: combinatorial optimization, graph algorithms, string matching, computational molecular biology. William Hart is a Computational Scientist at Sandia National Laboratories. Areas of interest: computational biology, stochastic methods for global optimization. Tao Jiang is an Associate Professor of Computer Science at McMaster University, and is now on sabatical at the University of Washington. Areas of interest: multiple sequence alignment, restriction mapping, mathematical models for sequencing, evolutionary trees. John Kececioglu is an Assistant Professor of Computer Science at the University of Georgia. Areas of interest: algorithms for DNA sequence assembly, genome rearrangements, and multiple sequence alignment. Pavel Pevzner is a Professor of Computer Science at the University of Southern California. Areas of interest: computational molecular biology. Cindy Phillips is a Computational Scientist at Sandia National Laboratories. Areas of interest: combinatorial optimization, scheduling theory, parallel computation, phylogenetic tree construction, multiple sequence alignment. R. Ravi is an Assistant Professor of Operations Research at Carnegie-Mellon University. Areas of interest: approximation algorithms in molecular biology, combinatorial optimization. Ron Shamir is an Associate Professor of Computer Science at Tel-Aviv University. Areas of interest: algorithms for genomic mapping, algorithmic graph theory and optimization. Tandy Warnow is an Assistant Professor of Computer Science at University of Pennsylvania. Areas of interest: combinatorial optimization problems in phylogenetic tree construction, and methodological advances in historical linguistics. ........................................................................... Registration The workshop is open to the public and no registration fee is required to attend the workshop. If you wish to attend the dinner banquet on Tuesday night, please indicate this on the form. Payment for the dinner banquet (in the form of cash or check) is required upon arrival to the workshop. Space is limited at the conference center so advanced registration by workshop participants is strongly encouraged. Please mail or email the following registration form to Susan Flores by February 15, 1996. REGISTRATION FORM The Second Sandia National Laboratories Workshop on Computational Molecular Biology Prof / Dr / Mr / Ms / Mrs (circle one) Name ________________________________________________________________ Last First MI I would like my name tag to read _____________________________________________ Affiliation/Business ______________________________________________________ Address ______________________________________________________ City ______________________________________________________ State ___________________ Zip ________________________ Country_____________________________________________ Citizenship_____________________________________________ Telephone (include area code) Business _______________________________ Home______________________________ Email ____________________________ Fax (include area code) _______________________ FEES (all figures in US dollars) Banquet Tickets for High Finance Restaurant, atop Sandia Peak. This includes a ride to the top of Sandia Peak (10,378 feet) on the world's longest tram, Sandia Peak Tramway. Reservations for the banquet should be made as soon as possible. Additional banquet tickets will not be available at the workshop. #______ ticket(s) @ $35.50 Email Susan Flores (sjflore@cs.sandia.gov) Mail CMB96 Registration Sandia National Labs Attn: Susan Flores P.O. Box 5800 Albuquerque, NM 87185-1110 Fax (505) 845-7442 ........................................................................... Accomodations Rooms have been reserved for workshop participants at the Albuquereque Hilton, where the workshop will be held. The hotel rates are as follows: Albuquerque Hilton 1901 University Blvd Albuquerque, NM 87102 (800) 274-6835 (505) 844-2500 $59.00 for a single $69.00 for a double $10.00 for each additional person The workshop rates are only guaranteed to participants who make reservations by February 15, 1996. When making the reservation please mention the name of the workshop to obtain these rates. ........................................................................... For more information see our web page at http://www.cs.sandia.gov/cmb_workshop96.html or contact Sorin Istrail: Sorin Istrail, Workshop Chair Sandia National Laboratories Massively Parallel Computing Research Laboratory Algorithms and Discrete Mathematics Albuquerque, NM 87185-1110 Phone: (505) 845-7612 Secretary: (505) 845-7432 Fax : (505) 845-7442 Email: scistra@cs.sandia.gov [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From dpoppi@CHBS.CIBA.COM Fri Jan 19 10:00:23 1996 Date: Fri, 19 Jan 96 15:59:25 +0100 From: dpoppi@CHBS.CIBA.COM (Dieter Poppinger) To: chemistry-request@infomeister.osc.edu Subject: 96.03.14 19th SPEEDUP Wrksp on Vector/Parallel Comp. 19th SPEEDUP Workshop on Vector and Parallel Computing Applications in Chemistry 14-15 March 1996 University Basel / Ciba-Geigy Basel Number 19 of this series of workshops will take place at the University Basel and at Ciba-Geigy Basel. The workshop is partially sponsored by Silicon Graphics and by Ciba-Geigy. The topic of the worksop will be: Applications in Chemistry Below you find the Preliminary Program and a Registration Form. Please pass this form on to colleagues who might be interested. There will be a second announcement in early February. ================================================================= 19th SPEEDUP Workshop on Vector and Parallel Computing Applications in Chemistry 14-15 March 1996 University Basel / Ciba-Geigy Basel ------------------------------------------------------------------ Preliminary Program ------------------------------------------------------------------ Thursday, March 14, 1996 "Biochemistry and Pharmaceuticals" Chairman: Prof. P.Johnson, University of Leeds 12:00 - 13:00 Registration 13:00 - 13:15 "Welcome Address" Dr. D.Poppinger, SPEEDUP Society / Ciba-Geigy AG, Basel 13:15 - 14:00 "Genome Projects: A Challenge for Bio-Informatics" Dr. R.Schneider, EMBL, Heidelberg 14:00 - 14:30 "Integrating Bio-Informatics into a Research Environment. Challenges and Case Studies" Dr. P.Bremer, Silicon Graphics, Basel 14:30 - 15:15 "Understanding Large Data Sets" Dr. F.K.Brown, GlaxoWellcome, Research Triangle Park 15:15 - 15:45 Coffee Break 15:45 - 16:30 "(Title to be announced)" Dr. I.Rigoutsos, IBM, Yorktown 16:30 - 17:00 "Hierarchical Parallel Algorithms for Molecular Simulations" Dr. M.Schlenkrich, Silicon Graphics, Basel 17:00 - 17:30 "Supercomputing in Pharmaceutical Research" (??) Dr. D.Suelzle, Schering AG, Berlin 17:30 Close of Session, Day 1 18:00 SPEEDUP General Assembly Dr. M.-C.Sawley, SPEEDUP Society / EPF Lausanne 19:00 Conference Dinner Venue to be announced Sponsored by Silicon Graphics Basel ------------------------------------------------------------------ Friday March 15, 1996 "Industrial Chemistry and Chemical Engineering" Chairman: Dr. D.Maric, Swiss Scientific Computer Center, Manno 8:30 - 09:00 "Computational Approaches in Chemical Industry" ?? Dr. R.M.Miller, Unilever / Unichema International, Gouda 09:00 - 09:30 "EUROPORT: Parallelization Techniques for Computational Chemistry" D.G.Green, Southampton 09:30 - 10:00 "High-Performance Computing Applied to Homogeneous Catalysis. A Real-Life Story" Dr. S.Brode, BASF AG, Ludwigshafen 10:00 - 10:30 Coffee Break 10:30 - 11:15 "Numerical Simulation of Chemical Engineering Processes" Prof. M.Deville, EPF, Lausanne 11:15 - 11:45 "Simulation Manager: A Software Tool for Process Simulation in a Heterogeneous Hard- and Software Environment" Prof. L.Bruell, Bayer AG, Leverkusen 11:45 - 12:15 "Industrial Application of Computational Fluid Dynamics for Mass Transfer Processes" Dr. M.Wehrli, Sulzer Innotec Ltd., Winterthur 12:15 Concluding Remarks Dr. D.Poppinger, SPEEDUP Society / Ciba-Geigy AG, Basel Close of Workshop ----------------------------------------------------------------------- o \/____________________________________________________________________ /\ o REGISTRATION FORM 19th SPEEDUP Workshop on Vector and Parallel Computing Applications in Chemistry 14-15 March 1996 Basel Professional Title ___________________________________________________ Name ___________________________ First Name __________________________ Affiliation __________________________________________________________ Mailing Address ______________________________________________________ _____________________________________________________________________ ______________________________ Country ______________________________ Phone _________________________ Fax __________________________________ E-Mail address _______________________________________________________ I will probably need hotel accomodation _____________________________ I will probably attend the conference dinner ________________________ For non-speakers, there is a 80 Sfr participation fee payable at the Workshop. The fee includes refreshments and the proceedings. The conference dinner is sponsored by SGI Switzerland. Please return this form (preferably by email) to: Dr. Dieter Poppinger R-1008.Z1.36 Ciba-Geigy AG 4002 Basel Switzerland email dpoppi@chbs.ciba.com phone +41 61 697 64 66 fax +41 61 697 89 73 ---------------------------------------------------------------------- Participants are responsible for making their own hotel and travel reservations. Travel and accommodations must be paid by participants. There will be a hotel reservation form in the next announcement in early February. We will reserve a block of hotel rooms. Therefore, please indicate whether you are likely to require accomodation. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From jkl Tue Oct 18 20:09:46 1994 Date: Tue, 18 Oct 94 20:04:31 EDT From: jkl@osc.edu To: jkl@osc.edu Subject: 96.03.21 Lead Generation and Optimization Lead Generation and Optimization March 21-22, 1996 Sheraton New Orleans Hotel New Orleans, Louisana Contact/Organizer: Mark Alexay, Straegic Research Institute 212-302-1800, x251 Theme: "Exploiting Drug Discovery Resources for Maximum Yield" Topics Include: -- Combinatorial Chemistry -- High-Throughput Screening -- Natural Products Screening -- 2D and 3D Chemical Databases -- Measurement of Chemical Diversity -- De Novo Drug Design -- Peptidomimetic Design -- 2D and 3D QSAR -- Structure-based Design -- Models of Oral Bioavailability -- X-Ray Crystallography -- Solid Phase Chemistry -- Pharmacophore Mapping -- Flexible Docking Conference Chairman: Alan Katz, Ph.D. Research Fellow, Structural Biology Dept. of Computational Chemistry Wyeth-Ayerst Research Conference Co-Chairman: Frank K. Brown, Ph.D. Section Head, Chemoinformatics Glaxo-Wellcome, Inc. UPDATE on participation: Among your collegues attending the March 21-22, 1996 conference are representatives from this growing list of companies and universities: - Proctor and Gamble - Sandoz Research Institute - Searle - Abbott Laboratories - XOMA Corporation - Astra Arcus - Xavier University - Pfizer - American Cyanamid - Dupont Merck - SmithKline Beecham - Akzo Nobel - Eli Lilly & Co. - National Institute of Health - Hoechst AG - Ciba Geigy - Roche Biosciences - COR Therapeutics - SIBIA - Rhone Poulenc Rorer - Bristol Myers Squibb - Johnson & Johnson PRI - Hoechst Marion Roussel - Pharmacia Upjohn - Sagami Chemical - Guilford dPharmaceuticals - Ono Pharmaceuticals - Cubist, Inc. - Specs and Biospecs - Nexstar Pharmaceuticals - Cambridge Neuroscience [][][][][][][][][][][][][][][][][][][][][][][][][][][] From grfamini@cbdcom.apgea.army.mil Tue Oct 18 20:09:46 1994 Date: Tue, 18 Oct 94 20:04:31 EDT From: George R Famini To: chemistry@osc.edu Subject: 96.03.24 American Chemical Society in New Orleans =============================================================== From: George R Famini Enclosed is the first draft of the final program for the Division of Computers in Chemistry for the New Orleans American Chemical Society meeting (end of March). The COMP program consists of 168 papers running from Sunday morning to Thursday afternoon, with double sessions the entire week and triple sessions Sunday and Monday. The final program will appear in C&E News in early to mid February. The enclosed version has not been "prettied up". It is replete with typos and glitches by the program program I use. I apologize for the former, complain to ACS on the latter... George Famini COMP Program Chair Division of Computers In Chemistry G. R. Famini, Program ChairpersonC. J. Cramer, Chairperson COSPONSORED SYMPOSIA:CINF: Neural Networks OTHER SYMPOSIA OF INTEREST: New Perspectives in Envionmental Chemistry ANAL Teaching Chemistry on the Web CHED AI Based Techniques for End Users CINF Computer Modelng of Polymerization Catalysts PMSE SOCIAL EVENTS: Social Hour Tues 700PM SUNDAYMORNING Section A ComputationalChemistry Assisted Drug Discovery J. Damewood, &litalOrganizer, Presiding&rital 9:00--1.Assessment of Structure Based Design. I. D. Kuntz 9:45--2.Moleculr and Brownian dynamics of proteins. J. A. McCammon 10:30--3.Designing nonpeptidal fibronogen receptor antagonists: theory in collaboration with experiment. A. M. Naylor-Olsen, M. E. Duggan, M. S. Egbertson, R. J. Gould, G. D. Hartman 11:15--4.Quantitative Structure activity relationships of acetlcholinesterase inhibitores ofr teh treatment of memory deficits n Alzheimer's disease: A comparative molecular field analysis (CoMFA) study. W. J. Welsh, W. Tong, E. R. Collantes, Y. Chen Section B MonteCarlo Methods in Chemistry B. L. Hammond, &litalOrganizer, Presiding&rital 8:50--IntroductoryRemarks 9:00--5.Monte Carlo methods for prediction of phase transitions in fluids. A. Panagiotopoulos 9:30--6.Monte Carlo quantum mechanical calculations of molecular thermodynamic functions. D. G. Truhlar, R. Q. Topper, J. Srinivasan, S. L. Mielke 10:00--7.A smart Monte Carlo technique for free energy simulations. Direct calculations of conformational free energies. H. Senderowitz, W. C. Still 10:30--8.Using Monte Carlo techniques to explore the space of constitutional isomers. J-L. M. Faulon 11:00--9.A method for free energy calculations using iterative techniques. S. M. Kumar, P. W. Payne, M. Vasquez 11:30--10.Complete search of conformational space for met-enkephalin with the multicanonical method. F. Eisenmenger, U. H. E. Hansmann SUNDAYAFTERNOON Section A ComputationalChemistry Assisted Drug Discovery J. Damewood, &litalPresiding&rital 1:30--11.The design and synthesis of non peptide peptidomimetic inhibitors of the HIV 1 protease. Evidence for improved transport. A. B. Smits 2:15--12.RAS farnesyltransferase inhibitors as a new class of antitumor agents: A chemical approach to controlling cell signaling. Y. Qian, A. Vogt, S. M. Sebti, A. D. Hamilton 3:00--13.Distorted peptides in bioactive structures. M. Goodman 3:45--14.The caveat vector approach for structure based disign and combinatorial chemistry. P. A. Bartlett, G. Lauri 4:30--15.Enlightened screening: a marriage of computer aided design with combinatorial libraries. M. Kahn Section B MonteCarlo Methods in Chemistry W. A. Lester, &litalPresiding&rital 1:30--IntroductoryRemarks 1:40--16.Recent Progress on QUantum Monte Carlo for Atoms and Molecules. W. A. Lester, R. N. Barnett, C. Greef, B. L. Hammond 2:10--17.QMC Calculation on some positron compounds. N. Jiang, D. M. Schrader 2:40--18.Quantum Monte Carlo Calculations for heavy elements. H-J. Flad, M. Dolg, A. Shulka 3:10--19.Recent Progress in QMC and VMC treatment of molecules. D. Bressanini, J. Reynolds 3:40--20.VQMC Studies of transition metal atoms. D. Young, J. F. Harrison 4:10--21.Quantum Monte Carlo for electronic structure of clusters and solids. L. Mitas, J. C. Grossman 4:40--22.QUantum Monte Carlo evaluation of chemical reaction rate coefficients. A. C. Gentile, D. A. Evensky, J. Chang, U. Schnupf, N. J. Brown, J. L. Durant, M. L. Koszykowski Section C Physical/ChemicalProperty Prediction L. A. Carreira, &litalOrganizer, Presiding&rital 1:30--IntroductoryRemarks 1:35--23.Modeling Solute-Solvent interactions: an overview. C. J. Cramer, D. G. Truhlar 2:20--24.Using Molecular Orbital based parameters to predict properties. G. R. Famini, A. H. Lowrey, L. Y. Wilson 3:05--Break 3:20--25.Investigation of solute/solvent characteristics that determine solubilities. P. Politzer, J. S. Murray 4:05--26.Direct ab initio methods for predicting gas phase chemical reaction rates. T. N. Truong MONDAYMORNING Section A ComputationalChemistry Assisted Drug Discovery J. Damewood, &litalPresiding&rital 8:30--27.Matrix metallopreateases as drub discovery targets: Insights from a structure based approach. M. F. Browner 9:15--28.Computational tools in structure based drug design. J. J. Wendoloski 10:00--29.Fitting inhibitores into the active site of a metalloprotease. Z. R. Wasserman 10:45--30.Computer asisted search for novel calcineurin inhibitors. A. Tempczyk, C. Kissinger, H. Parge, V. J. Kalish, E. Villafranca 11:30--31.A CoMFA Analysis of FXa inhibitors and subsequent comparison with protein structure for selectivity issues. R. J. Vaz, L. McLean, J. T. Pelton Section B MonteCarlo Methods in Chemistry D. M. Ferguson, &litalPresiding&rital 8:45--32.Application of simulated annealing - optimal histogram methods to the protein folding problem. D. M. Ferguson, D. G. Garret 9:15--33.Monte Carlomethods and protein folding. H. A. Scheraga 9:45--34.A method for the prediction of surface loops/turns and transglobular connections in small proteins. A. Kolinski, J. Skolnick, A. Godzik 10:15--35.Biased probability Monte Carlo as a powerful global energy optimization method for miomolecular structure prediction. R. A. Abagyan, M. M. Totrov 10:45--36.Configurational bias Monte Carlo algorithms for bioactive molecules. J. S. Bader, C. Liang, M. W. Deem 11:15--37.Simulation of peptides and proteins - the multicanonical approach. U. H. E. Hansmann, Y. Okamoto Section C Physical/ChemicalProperty Prediction G. R. Famini, &litalPresiding&rital 9:00--IntroductoryRemarks 9:05--38.The role of hydrogen bonding in solute/solvent interactions. R. W. Taft 9:50--39.SPARC solvation models for ions: estimation of pKa in the gas phase and non-aqueous solvents. S. H. Hilal, L. A. Carreira, S. W. Karickhoff 10:35--40.Studies of solution properties of organic compounds by quantitative structuer property relationships. P. C. Jurs, J. M. Sutter, H. L. Engelhardt 11:20--41.Deriving QSPR and QSAR from new autocorrelation descriptors. D. Domine, J. Devillers 11:50--Break MONDAYAFTERNOON Section A ComputationalChemistry Assisted Drug Discovery J. Damewood, &litalPresiding&rital 1:30--42.Degermining Receptor bound conformations of insect neuropeptides. V. A. Robets, R. J. Nachman 2:15--43.A systematic protocol for studying protein ligan interactions. J. Given, M. K. Gilson 3:00--44.CLEW: Use of a genetic algorithm to determine rules that simplify complex pharmacological data. A. L. Parrill, D. P. Dolata 3:45--45.Directed Diversity@: an operating system for combinatorial chemistry. D. K. Agrafiotis, E. P. Jaeger 4:30--46.Finding a needle in a haystack: Using topological similarity to identify biologically active leads. R. Druker, L. B. Pfahler, C. H. Reynolds Section B ExperimentalMethods for CHemical Models K. Rappaport, &litalPresiding&rital 2:00--IntroductoryRemarks 2:10--47.Resin Vehicle Characterization through statistically designed experiments. M. Altekar, A. N. Sacrlatti 2:45--48.Synthesis of starch acetate: statistically designed experiments to optimize the reaction conditions. B. I. Feuer, S. Lepeniotis 3:20--Break 3:35--49.Development of experimental designs for organic synthetic reactions. W. F. Stansbury 4:10--50.Combining expeimental design and nueral networks: an empirical chemcial process modeling program. A. J. Owens, M. T. Mocella Section C Physical/ChemicalProperty Prediction L. A. Carreira, &litalPresiding&rital 1:30--51.A general model of solute solvent interactions. R. S. Pearlman, K. M. Smith, J. L. Escobar, R. Balducci, F. Deanda 2:15--52.SAR prediction of Henry's law constant. J. C. Dearden 2:45--Break 3:00--53.Group contribution method for the calculation of solubility properties of molecules. G. Klopman 3:45--54.Origins of medium induced fluorine chemical shifts. E. Y. Lau, J. T. Gerig 4:15--55.A computational model to predict two photon absorption resonances. G. P. Das, A. T. Yeates, D. S. Dudis MONDAYEVENING Sci-Mix G. R. Famini, &litalOrganizer, Presiding&rital 8:00--11:00 56.-- Molecular electronic properties may predict antimalarial activity. A. K. Battacharjee, J. M. Karle 57.-- Calculation of Polarizabilities and hyperpolarizabilities for small carbon-sulfur diffuse systems. X. Duan, A. T. Yates, D. S. Dudis 58.-- Integration of 3D-QSAR and homology modeling in the study of catalytic mechanisms and substrate specificty. W. Zheng, A. Tropsha, C. L. Waller 59.-- Partition Coefficients and phase behavior for nonn-toxic ice inhibitors from quantum mechanical and molecular dynamics simulations. S. Trohalaki, R. Pachter 60.-- Using SAR and QSAR to model the activity and structure of the quinolone/DNA complex. B. Liorente, F. Leclerc 61.-- Predicting Toxicity of chemicals to luminescent bacteria (microtox test) from linear and nonlinear multivariate analysis. J. Devillers, S. bintein, D. Domine 62.-- The prediction of protein loop structure by conformational search. L. Shen, J. Novotny, M. Sippl, R. E. Bruccoleri 63.-- Ab initio calculation of vibtrational circular dichroism spectra using density functional theory. J. R. Cheeseman, M. J. Frisch, F. J. Devlin, P. J. Stephens 64.-- A united-residue potential for protein-structure simulations by analysis of protein crystal data and optimal z-score approach. U. O. G. Liwo, M. R. Pincus, R. J. Wawak, S. R. Rackovsky, S. Oldziej, H. A. Scheraga 65.-- Monte Carlo simulated annealing approach to regional protein folding and conformation. L. Carlacci, S. W. Englander 66.-- Semi-empirical non-linear optical properties: methods and applications. C. C. Clause 67.-- Modeling Heats of Sublimation and Heats of Formation of Polycyclic Hydrocarbons by Comparative Molecular Field Analysis (CoMFA). W. J. Welsh, W. Tong, E. R. Collantes 68.-- Quantitative structure retention relationships for polycyclic aromatic hydrocarbons from Comparative molecular field analysis (CoMFA). E. R. Collantes, W. J. Welsh, W. Tong TUESDAYMORNING Section A Computersin Chemistry Award Symposium Honoring Norman L. Allinger K. Lipkowitz, &litalOrganizer, Presiding&rital 8:45--WelcomingRemarks- C. Cramer 8:50--IntroductoryRemarks 9:00--69.MMFF94: The Merck molecular force field. Bridging the gap from small organics to proteins. T. A. Halgren, R. B. Nachbar 9:45--70.On the application of molecular mechnaics and dynamics to biological systems: one of Lou Allinger's legacies. P. A. Kollman 10:30--71.Modeling carbohydrates. A. F. French 11:15--72.Computers in Chemistry Award Address: Recent Work in Molecular Mechanics. N. L. Allinger Section B ExperimentalMethods for Chemical Models K. Rappaport, &litalPresiding&rital 9:00--IntroductoryRemarks 9:10--73.Statistical Methods for monomer selection in chemical library design. C. M. Cribbs, A. Menius, D. Cummins, S. S. Young 9:45--74.Real time multivariate process monitoring. D. E. Stevens, K. Giese 10:20--Break 10:35--75.Hybridizing linear and nonlinear multivariate analyses for optimal test series design. D. Domine, J. Devillers 11:10--76.Statistical model of systematic errors: an assessment of the Ba-Cu and Cu-Y phase diagram. E. B. Rudnyi TUESDAYAFTERNOON Section A ComputationalChemistry Assisted Drug Discovery W. J. Welsh, &litalPresiding&rital 1:30--77.Application of a novel conformatonal bias Monte Carlo method to explore the bioactive conformations of the arginine-glycine-aspartate recognition sequence. X. L. C. Liang, J. S. Bader, M. W. Deem, G. Went 2:15--78.Useof an intercommunicating hybrid system for designing chemical with desired properties. J. Devillers, C. Putavy, D. Domine 3:00--79.Theoretical determination of the solvation free energies of the nucleic acid bases in water and chloroform. J. E. Eksterowicz, J. L. Miller, P. A. Kollman 3:45--80.Les is more: Improved conformational sampling in molecular dynamics. C. Simmerling, P. A. Kollman 4:30--81.A novel approach to docking flexible molecules - the flash and churn system. M. C. Pitman, I. Rigatousos, D. E. Platt Section B MolecularModeling Applications to Environmental Problems J. Rabinowitz, &litalOrganizer, Presiding&rital 1:30--IntroductoryRemarks 1:45--82.Prediction of the oxidative metabolites by cytochrome P450's with quantum mechanics and molecular dynamics simulations. G. H. Loew, Y-T. Chang 2:15--83.Homology modeling of cytochrome P450 2E1 enzyme. W. Zhang, A. Tropsha, C. L. Waller 2:45--84.Predictive models for cytochrome P450 mediated reactions: a comparison of expeiment with theory. J. P. Jones, H. Yin, K. R. Korzekwa 3:15--85.Realistic simulations of charged macromolecules. L. G. Pedersen 3:45--Break 4:00--86.Including Solvent Effects in quantum chemistry. M. C. Zerner 4:30--87.Hydrophobic and hydrogen bonding effects on Diels-Alder reactions in aqueous solution. T. R. Furlani, J. Gao 5:00--88.Solvent effects on structure and vibrational spectra of bioloecules in aqueous solution. E. V. Stefanovich, T. N. Truong Section C FrugalChemist's Software C. James, &litalPresiding&rital 1:30--89.Macromodel: The computational chemists molecular modeling tool. C. A. Parish, W. C. Still 2:00--90.Desktop modeling of metal containing drugs. Platinum antitumor agents and gadolinium MRI contrast agents. E. W. Moody, T. R. Cundari 2:30--91. MOIL-View: A program for visualization of structure of biomolecules. C. Simmerling, P. A. Kollman 3:00--92.Dynamic display of structure and stereochemistry in the organic chemistry course. S. W. Slayden 3:30--93.Ab initio quality atomic charges and group electronegativity on a PC. J. Mullay 4:00--94.Ab initio molecular orbital calculations and Visualizations on a PC. J. B. Forseman 4:30--95.Computational chemistry and the nationall HPCC software exchange. J. C. Pool 5:00--96.Kinetic simulations on a budget. S. L. Cooke TUESDAYEVENING Section A PosterSession: General Poster Session G. R. Famini, &litalOrganizer, Presiding&rital 7:00--10:00 97.-- The electrostatic interactions that determine the rate of pseudorotation torcess in oxyphosphorane intermediates: implications with respect to the roles of metal ions in the enzymatic cleavage of RNA. T. Uchimaru, M. Uebayasi, T. Hirose, S. Txuzuki, A. Yliniemela, K. Tanabe, K. Taira 98.-- UV Photoelectron and ab initio quantum mechanical characterization of nucleotides: the valence electronic structures of 5'-dAMP(-).Na(+) and pGpA.2Na(+).4H2o clusters. P. R. LeBreton, H. S. Kim, Q. Jiang 99.-- Ab Initio Studies of Troposhperic Sulfur Chemistry. C. Wilson 100.-- Development of a proton NMR shielding model for the face of a phenyl ring. N. H. Martin, N. W. Allen 101.-- Simulation of internal rotation potential energy curve for serine. K. Zhang, A. Chung-Phillips 56.-- Molecular electronic properties may predict antimalarial activity. A. K. Battacharjee, J. M. Karle 102.-- Modulating force constants of nanosprings. M. Jalaie, K. Lipkowitz 57.-- Calculation of Polarizabilities and hyperpolarizabilities for small carbon-sulfur diffuse systems. X. Duan, A. T. Yates, D. S. Dudis 58.-- Integration of 3D-QSAR and homology modeling in the study of catalytic mechanisms and substrate specificty. W. Zheng, A. Tropsha, C. L. Waller 103.-- Prediction of aromatic amine carcinogenicity: QSAR calculated lowest unoccupied molecular orbital energy of hypothetical nitrenium ion intermediate. R. Purdy 59.-- Partition Coefficients and phase behavior for nonn-toxic ice inhibitors from quantum mechanical and molecular dynamics simulations. S. Trohalaki, R. Pachter 60.-- Using SAR and QSAR to model the activity and structure of the quinolone/DNA complex. B. Liorente, F. Leclerc 104.-- Single atom doping of clusters. L. S. Perkins 105.-- Ab initio studies of oximide. J. L. Meeks 61.-- Predicting Toxicity of chemicals to luminescent bacteria (microtox test) from linear and nonlinear multivariate analysis. J. Devillers, S. bintein, D. Domine 106.-- An ab initio study of the model thio-wittig reaction PH3CH2 + CH2S => PH3S + C2H5. S. M. Bachrach, L. M. Perriott 107.-- The heuristic potency of art networks for QSAR dat visualization and interpretation. D. Domine, J. Devillers, D. Wienke, L. Buydens 108.-- Application of evolutionary algortihms and a topological index based fitting function in the design of combinatorial chemical libraries. S. J. Cho, W. Zheng, A. Tropsha 109.-- Application of Cluster analysis and monte carlo methods in the design of combinatorial chemcial libraries. W. Zheng, S. J. Cho, A. Tropsha 62.-- The prediction of protein loop structure by conformational search. L. Shen, J. Novotny, M. Sippl, R. E. Bruccoleri 110.-- Molecular dynamics (MD) simulations of transmembrane a-helices in a lipid bilayer: tryptophan effect. L. Shen, D. Bassolino, T. R. Stouch 63.-- Ab initio calculation of vibtrational circular dichroism spectra using density functional theory. J. R. Cheeseman, M. J. Frisch, F. J. Devlin, P. J. Stephens 64.-- A united-residue potential for protein-structure simulations by analysis of protein crystal data and optimal z-score approach. U. O. G. Liwo, M. R. Pincus, R. J. Wawak, S. R. Rackovsky, S. Oldziej, H. A. Scheraga 65.-- Monte Carlo simulated annealing approach to regional protein folding and conformation. L. Carlacci, S. W. Englander 66.-- Semi-empirical non-linear optical properties: methods and applications. C. C. Clause 111.-- Study of trichloromethyl radical proton abstraction reaction with ab initio and density functional theory methods. B. S. Jursic 112.-- Theoretical study of borane catalyzed azide anion addition to fluroinated acetonitriles. B. S. Jursic, Z. Zdravkovski 113.-- Estimation of five membered and benzo fused five membered rings by hybrid DFT computed magnetic properties. B. S. Jursic 114.-- AM1 study of benzo[c]furan as a dienophile for Diels-Alders reactions. B. S. Jursic 115.-- Density functional theory study of ethylene and acetylene addition to oxazole protonated oxazole. B. S. Jursic 116.-- Density functional study of N-methylpyrrole transformation into N-methylisoindole through cycloaddition-extruson reactions. B. S. Jursic 117.-- Theoretical study of thieno[3,4-d]thiepin and furo[2,4-d]thiepin as dienes in the Diels-Alder reaction. B. S. Jursic 118.-- Average deviation from ideal bond order as a measure for aromaticity. AM1 computed aromatic properties of five membered C4H4X ring systems. B. S. Jursic 119.-- Computation of bond dissociation energies of methyl substituted radicals with density functioal theory methods. B. S. Jursic, J. W. Timberlake, P. S. Engel 120.-- Monte Carlo studies of the ice binding mechanism of the winter-flounder antifreeze proteing (AFP). W. J. Welsh, &lboldW. Tong, R. A. Duta, M. Fagan 67.-- Modeling Heats of Sublimation and Heats of Formation of Polycyclic Hydrocarbons by Comparative Molecular Field Analysis (CoMFA). W. J. Welsh, W. Tong, E. R. Collantes 68.-- Quantitative structure retention relationships for polycyclic aromatic hydrocarbons from Comparative molecular field analysis (CoMFA). E. R. Collantes, W. J. Welsh, W. Tong WEDNESDAYMORNING Section A Semi-EmpiricalMethods: Is There a Future? A. Holder, &litalOrganizer, Presiding&rital 8:30--IntroductoryRemarks 8:35--121. A future for semi-empirical MO? Heck YES! R. S. Pearlman, K. M. Smith 9:05--122. Using semi-empirical molecular orbital methods in linear free energy relationships. G. R. Famini, L. Y. Wilson 9:35--123. Semi-empirical MO methods: the middle ground in molecular modeling. C. H. Reynolds 10:05--124. Simulations of substrate-enzyme reactions using AM1 reaction coordinate calculations. Y. Lin, G. Duncan, R. King, W. J. Welsh 10:35--Break 10:45--125. The role of semiempirical molecular orbital methods within Dupont. K. D. Dobbs 11:15--126. Quantum Mechanical calculations of partial charges in solution, free energies of solvation, and partition coefficients. D. J. Giesen, C. C. Chambers, Z. Gu, G. D. Hawkins, C. J. Cramer, &lboldD. G. Truhlar 11:45--127. On the rhodanines. D. B. Boyd, R. J. Loncharich, J. S. Nissen Section B MolecularModeling Applications to Environmental Problems W. C. Herndon, &litalPresiding&rital 8:30--128. Molecular surface properties as a tool for investigating and predicting molecular interactions. P. Politzer, J. S. Murray 9:00--129. Ab initio calculation of stabilities and infrared spectra of molecules and ions. D. H. Aue 9:30--130. The effect of crowding in the Bay/Fjord region on the structure and reactivities of diol-epoxides of polycyclic aromatic hydrocarbons. J. Rabinowitz, S. B. Little, L. L. Lewis-Bevan 10:00--131. Computing structures of DNA damaged by environmental polycyclic aromatic carcinogens. B. E. Hingerty, S. Boyde 10:30--Break 10:45--132. Catalytic DNA: theory and computations. G. R. Pack, G. Lamm 11:15--133. Ab initio quantum mechanical and UV photoelectron evaluation of nucleotide ionization potentials in water, counterion enviroments: pi polarization effecs on DNA alkylation by carcinogenic methylating agents. P. R. LeBreton 11:45--134. Energy surfaces on the ethenyl radical. M. Krauss WEDNESDAYAFTERNOON Section A Semi-EmpiricalMethods: Is There a Future? A. Holder, &litalPresiding&rital 1:30--IntroductoryRemarks 1:35--135. Calculating the electronic spectra of large molecular systems. M. C. Zerner 2:05--136. NDDO semi-empirical approximation coupled with Green's function technique. D. Danovich 2:35--137. Semi-empirical molecular orbital theory in carcinogenesis. G. P. Ford 3:05--Break 3:20--138. Solvation effects on organic structure and reactivity - semi-empirical calculations with the SMx solvation models. S. E. Barrows, C. C. Chambers, D. J. Giesen, C. J. Cramer, D. G. Truhlar 3:50--139. The future of molecular modeling: competitive with experiment? D. S. Dudis, A. T. Yeates 4:20--140. Semi-empirical calculation of the electronic structure of proteins. J. J. P. Stewart Section B MolecularModeling Applications to Environmental Problems G. R. Pack, &litalPresiding&rital 1:30--141. Structures and enthalpies of fluorohydrocarbons. W. C. Herndon 2:00--142. Modeling the cytochrome P450 mediated metabolism of chlorinated volatile organic compounds. C. L. Waller, M. V. Evans, J. D. McKinney 2:30--143. Computationally identified reactive intermediates of S-(2,2-dihalo-1,1-difluoroethyl)-L-cysteine conjugates. J-Y. Shim, A. M. Richard 3:00--144. A model for predicting estrogenic activity. R. Purdy 3:30--Break 3:45--145. Ab initio model of slicylate adsorbed onto AL2O3 and illite clay. J. D. Kubicki, M. J. Itoh, S. E. Apitz 4:15--146. Modeling biodegradation from multivariate statsitical tools. J. Devillers 4:45--147. A knowledge rule based expert system for assessing carcinogenic potential of chemcials. Y-T. Woo, D. Y. Lai, J. C. Arcos, M. F. Argus THURSDAYMORNING Section A Semi-EmpiricalMethods: Is There a Future? A. J. Holder, &litalPresiding&rital 8:30--IntroductoryRemarks 8:35--148. Use of semi-empirical methods to predict the pKa's of phenols and anilines: structures, statistics and solvation. Y. C. Martin, J. Wu, J. F. Curley, K. H. Kim 9:05--149. Semi-empirical calculations of O-H N-H and C-H hydrogen bonding interactions. A comparison with high quality ab initio calculations. J. J. Dannenberg 9:35--150. Theory and experiment in the study of intramolecular O-H''''Pi hydrogen bonding. E. F. Healy, J. D. Lewis 10:05--151. Visualization techniques for locating transition states using semiempirical methods. G. D. Purvis III 10:35--Break 10:50--152. Recent numerical improvements in semi-empirical methods. D. A. Liotard 11:20--153. Use of semi-emipirical quantum chemical molecualr descriptors in QSAR/QSPR. M. Karelson 11:50--154. The use of semi-empirical QM methods in expert systems. G. Klopman Section B GeneralOral G. R. Famini, &litalOrganizer&rital D. Cronce, &litalPresiding&rital 9:00--155. Studies on the P-N bond. W. E. White 9:30--156. Variable Selection of topological indices for QSAR using genetic algorithms. S. J. Cho, W. Andrews, A. Tropsha 10:00--157. A theoretical of CO and NO interaction with Cu sites in ZSM-5: Electronic structure and vibrational spectra. R. Ramprasad, K. C. Haas, W. F. Schneider, J. B. Adams 10:30--158. The estimation/prediction of some properties of explosive's stability with the QSPR approach. S. Peshkova, M. Kumskov THURSDAYAFTERNOON Section A Semi-EmpiricalMethods: Is There a Future? A. J. Holder, &litalPresiding&rital 2:00--IntroductoryRemarks 2:15--159. Computational enzymology: chemically accurate models for molecular recognition and catalysis. P. A. Bash 2:35--160. Electron correlation in small clusters: full CI for model hamiltonians. A. E. Roos, J. A. Pople, M. A. Ratner 2:55--161. The applicability of semi-empirical methods towards the calculations of non-linear optical properties. W. A. Parkinson 3:15--162. Semi-empirical study of small water clusters: low energy fused cubic structures for (H2O)n, n=8,12,16. P. L. M. Plummer 3:35--Break 3:50--163. AM1 studies of the reaction mechnaism for alkyl transfer from boron to zinc. D. A. Smith, C. W. Ulmer, S. Darling 4:10--164. The ab initio basis of pi electron theory: highly accurate pi hamiltonians for protonated schiff bases. C. H. Martin 4:30--165. Semi-empirical vs. density functional or ab initio QM/MM methods. P. Lyne, M. Karplus Section B GeneralOral W. E. White, &litalPresiding&rital 2:00--166. Small Angle XRay scattering from oriented single particle systems. B. P. Grady, B. C. McAlister 2:30--167. Ammonium ion interactions in receptor modeling. P-O. Norrby, T. Liljefors 3:00--168. About the aromaticity of dehydro[8]annulenes. A theoretical study. R. Salcedo, L. E. Sansores ================================================================== New Technologies and Applications in Chemical Discovery on the Personal Computer ACS, New Orleans, March 26 An ACS Workshop jointly sponsored by Tripos, Inc., MDL Information Systems, Inc. and SciVision Chemical Discovery on the Desktop --------------------------------- This workshop will present new PC-based technologies for integrated chemical discovery including molecular property calculations, molecular visualization and interactions, database searching and management, and specialized applications. Advanced applications for polymer, protein, and small molecule discovery will be highlighted. Date: Tuesday, March 26, 10 AM - Noon Location: Room 83, 3rd Floor, Convention Center New Orleans, LA A complimentary breakfast will be served. If you are interested in attending, please call us and reserve a space: 1-800-323-2960 Ext. 3242. ================================================================== Arrangements have been completed for the symposium "Semiempirical Methods: Do They Have a Future?" to be held at the national ACS meeting in New Orleans on March 27, 28. The speakers and schedule is listed below. I look forward to seeing may of you there to hear the work of this excellent slate of speakers. Please let me know if there any further questions I can help you with. Regards, Andy Holder -=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=- UUUU UUU MMM MMKK KKKK CCCC | ANDREW J. HOLDER UU U MM MMK K CC CC | Assoc. Prof. of Comp./Org. Chemistry UU U MMM M MK KK CCC | Dept. of Chemistry UU U M MM MK KK CC CC | University of Missouri-Kansas City UUUUU MMM M MMKK KK CCCC | Kansas City, MO 64110 KK | aholder@cctr.umkc.edu K | (816) 235-2293, FAX (816) 235-5502 -=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=- Session 1 (Wednesday Morning 3/27) 8:30 Opening Remarks 8:35 1. Robert Pearlman (U. Texas at Austin) 9:05 2. George Famini (US Army) 9:35 3. Charles H. Reynolds (Rohm & Haas) 10:05 4. William Welsh (U. of Missouri-St. Louis) 10:35 Break 10:50 5. Kerwin Dobbs (DuPont) 11:20 6. Donald Truhlar (U. of Minnesota) 11:50 7. Donald B. Boyd (Indiana U. - Purdue U. at Indianapolis) Session 2 (Wednesday Afternoon 3/27) 1:30 Opening Remarks 1:35 8. Michael Zerner (U. of Florida) 2:05 9. David Danovich (Hebrew U. of Jerusalem) 2:35 10. George Ford (Southern Methodist U.) 3:05 Break 3:20 11. Christopher Cramer (U. of Minnesota) 3:50 12. Todd Yeates (US Air Force) 4:20 13. James J.P. Stewart (Stewart Comput. Chem.) Session 3 (Thursday Morning 3/28) 8:30 Opening Remarks 8:35 14. Yvonne Martin (Abbott Laboratories) 9:05 15. Joe Dannenberg (CUNY-Hunter College) 9:35 16. Eamonn Healy (St. Edwards U.) 10:05 17. George Purvis (CAChe Scientific / Oxford Molecular) 10:35 Break 10:50 18. Daniel Liotard (U. or Bordeaux) 11:20 19. Mati Karelson (U. of Tartu) 11:50 20. Gilles Klopman (Case Western Reserve U.) Session 4 (Thursday Afternoon 3/28) 1:30 Opening Remarks 1:35 21. Paul Bash (Argonne National Laboratory) 1:55 22. Amy Roos (Northwestern U.) 2:15 23. William Parkinson (Southeastern Louisiana U.) 2:35 24. Patricia Plummer (U. of Missouri-Columbia) 2:55 Break 3:10 25. Douglas A. Smith (DAS Group Inc.) 3:30 26. Charles H. Martin (U. of Illinois at Urbana-Champaign) 3:50 27. Paul Lyne (Harvard U.) ================================================================== CINF Program Are you planning to visit New Orleans next March? Are you planning= to present a paper or poster at the Spring ACS meeting? Read on. The Division of Chemical Information (CINF) of the ACS just concluded a very successful program at the Fall ACS meeting in Chicago and we hope to do the same in New Orleans. You will notice that the program adresses many of the issues facing information providers and users today in a fast changing environment. The topics range from the use of neural networks to the development of user-friendly interfaces for the occasional user. The titles of planned symposia and the names and addresses of the organizers are shown below. If you have material which you believe addresses any of the topics and and which you would like to present, now is the time to get organized and submit your abstract before the deadline (end of October) to the respective organizer(s). The framework of any symposium consists of invited papers but there is always room and need for additional presentations; we are inviting you take up the challenge and enjoy the enlightenment of stimulating discussions with your peers. Since the sessions generally fill up rapidly I suggest you contact the organizer(s) very soon to inquire if space is available. In addition to the structured symposia we offer you the possibility to present your research in a poster or general oral session. Did you ever want to discuss with your colleagues the results of complex patent searches or of developing effective pharmacophores and syntheses using biological or reaction databases? Did you develop new software, algorithms, databases or applications that improve on existing methodologies? Did you find new ways of teaching the use of chemical information to the non-specialist? We invite you to present your findings and send in your abstracts soon. Posters are the preferred medium since they generally attract larger audiences and provide a better forum for discussions. Any suggestions for future symposia (Orlando, San Francisco and Las Vegas) should be directed to me. We need your input! Hope to see you in New Orleans! Guenter Grethe CINF Program Chair ------------------------------------ Symposia for New Orleans: Program Chair: Guenter Grethe, MDL Information Systems, Inc., 14600 Catalina Street, San Leandro, CA 94577. Tel.: (510) 895- 1313, ext.1430; Fax: (510) 614-3652; e-mail: guenter@mdli.com. Assistant Chair: Jacqueline Macia, Chapman & Hall, One Penn Plaza, New York, NY 10119. Tel.: (301) 699-7777; Fax: (301) 699-1110; e-mail: jamacia@cpcug.org. Four (4) copies of 150-word abstract including the original ACS abstract form are due October 30, 1995, to respective session or symposium chairpersons. To obtain abstract forms contact your session chairperson or ACS Headquarters: Tel.: (202) 872-43961; e-mail: natlmtg@acs.org. General Papers and Posters - Guenter Grethe, MDL Information Systems, Inc., 14600 Catalina Street, San Leandro, CA 94577, (510) 895-1313, ext, 1430, fax (510) 614-3652, e-mail guenter@mdli.com Neural Networks in Chemistry - Johann Gasteiger, Computer-Chemie- Centrum, Institut fuer Organische Chemie, Universitaet Erlangen- Nuernberg, Naegelsbachstr. 25, D-91052 Erlangen, Germany, +49 9131 856570, fax +49 9131 856566, e-mail johann.gasteiger@eros.ccc.uni- erlangen.de AI-Based ("Smart") Techniques for End-User Searching - Jacqueline Macia, Chapman & Hall, One Penn Plaza , New York, NY 10119, (301) 699-7777, fax (301) 699-1110, e-mail jamacia@cpcug.org Managing the Information Explosion in Combinatorial Chemistry - Mark G. Bures, Abbott Laboratories, One Abbott Park Road, Abbott Park, IL 60064-3500, (708) 937-5458, fax (708) 937-2625, e-mail mark.bures@abbott.com Managing Information in Databases of Three-Dimensional Structures - Scott D. Kahn, Molecular Simulations, Inc., 555 Oakmead Parkway, Sunnyvale, CA 94086, (408) 522-0100, fax (408) 522-0199, e-mail skahn@msi.com Information Needs of Regulated Chemical Research - Darleen Looney, American Cyanamide, P. O. Box 400, Princeton, NJ 08543- 4000, (609) 799-0400, fax (609) 275-3535, e-mail looneyd@pt.cyanamid.com Utilization of Information in Databases of Biologically Active Compounds - Robert W. Snyder, MDL Information Systems, Inc., 14600 Catalina Street, San Leandro, CA 94577, (510) 895-1313, ext.1162, fax (510) 614-3652, e-mail bobs@mdli.com Use of Chemical Information in Academia - Kitty Porter, Duke Chemistry Library, PO Box 90355, Durham, NC 27708-0355, (919) 660-1578, fax (919) 681-8666, e-mail: kitty@chem.duke.edu. Environmental Information Management - John J. Brennan, Rohm and Haas Company, 100 Independence Mall West, Philadelphia, PA 19106- 2399, (215) 592-2429, fax (215) 592-6761, e-mail: mahijb@rohmhaas.com. ================================================================= A Frugal Chemist's Software Symposium will be held by the Computers in Chemistry (COMP) Division of the American Chemical Society at the Spring Meeting, New Orleans, March 24-29 1996. Frugal is defined as: avoiding unnecessary expenditure of money, thrifty, costing little, inexpensive. The symposium will focus on using different software to do research or teach chemistry on a budget. Presentations are invited about software or applications of existing software which have been used to accomplish a chemist's goals when money is limited. A title, and short abstract is needed by November 1st, 1995. Send abstracts and questions to: Dr. Charles G. James, Jr. Dept. of Chemistry, University of North Carolina at Asheville Asheville, NC 28804-3299, USA, VOICE: (704)251-6443 FAX: (704)251-6041 E-mail: james@unca.edu ============================================================ Revised schedules of CINF activities at the New Orleans ACS meeting have been added to the home page recently. Check for late-breaking information there as the conference gets closer! URL: http://www.lib.uchicago.edu/~atbrooks/CINF/cinfhome.html [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Mon Jan 22 10:34:00 EST 1996 Date: Mon, 22 Jan 96 17:07:20 CST From: "Barbara Nissen-Sobocinska" To: chemistry@infomeister.osc.edu Subject: 96.03.24 Spectroscopy/Struct of Rare Earth Systems IInd International Winter Workshop on Spectroscopy and Structure of Rare Earth Systems SSRES Polanica Zdroj,Poland March 24-29, 1996 Organizers: - Institute for Low Temperatures and Structure Research, Polish Academy of Sciences, Wroclaw,Poland - Institute of Chemistry, Wroclaw University, Poland - Institute of Inorganic Chemistry and Metallurgy of Rare Elements, Technical University of Wroclaw,Poland - State Committee of Scientific Research, Warsaw, Poland Address of the Conference: 57-320 Polanica Zdroj, Poland Hotel "Nasz Dom" 1, Cicha Street tel./fax (072) 112626 (from Poland) (8732) 112626 (from Wroclaw) Important address: CONFERENCE SECRETARIAT Professor Jerzy Hanuza Institute for Low Temperatures and Structure Research, Polish Academy of Sciences Okolna Street 2, 50-950 Wroclaw, Poland phone (4871) 34-350-21 fax (4871) 441029 e-mail: hanuza@highscreen.int.pan.wroc.pl Invited Lectures (40 min): H.D. Amberger (Germany), F. Auzel (France), G. Boulon (France), M. Elbanowski (Poland), C.D. Flint (UK), J. Garcia-Sole (Spain), J. Heber (Germany), J. Holsa (Finland), A.A. Kaminskii (Russia), A.A. Kaplanskii (Russia), J.C. Krupa (France), J.H. Langer (Poland), J. Legendziewicz (Poland), J.A. Mares (Czech Republic), A. Meijerink (the Netherlands), G. Meyer (Germany), P. Porcher (France), J.P. Riehl (USA), R. Reisfeld (Israel), V.I. Sokolov (Russia), A. Suchocki (Poland), W.M. Yen (USA). Oral Contributions (25 min): M. Bettinelli (Italy), K. Bukietynska (Poland), M. Campbell (UK), M. Chua (Hong Kong), G.F. De Sa (Brazil), F. Kaczmarek (Poland), S. Lis (Poland), T. Luxbacher (Austria), G. Malashkevich (Beloruss), M. Malinowski (Poland), N. Pelletier (France), M. Pietraszkiewicz (Poland), H. Przybylinska (Poland), V. Nekvasil (Czech Republic), R.J. Radwanski (Poland), N. Sokolov (Russia), W. Strek (Poland), A.J. Wojtowicz (Poland). Topics of the Conference: 1. Structure and spectroscopy of inorganic and bioorganic systems 2. Radiative and nonradiative processes 3. Energy transfer and dynamics 4. Vibronic transitions 5. Laser materials and technology 6. Point centre and defects in crystals 7. Intermolecular interaction and their spectroscopic evidences The scope of the IInd International Winter Workshop on Spectroscopy and Structure of Rare Earth Systems will be focused on all aspects of fundamental and applied spectroscopy research, including both experimental and THEORETICAL investigations. Poster contribution Its dimensions are 100cmx100cm Abstracts Camera-ready one page abstract should start with the title of the contribution followed by the author(s)name(s) affiliation(s) and address(es). Abstract should be written in the area of 16 cm wide and 25 cm long, font for the title 14pi and for the other text 12pi, line spacing 1.5. In the exceptional cases the text could be send by E-mail in ASCII code. Conference deadlines: - February 20, 1996 submission of the single page abstract, - February 29, 1996 final registration, payment of the conference fees: - for active participants 200$(500zl), - for students and accompanying persons reduced fee 100$(250zl) Bank account of INT i BS Pan Wroclaw no. 359209-3551-131 Bank WBK SA o/Wroclaw Kosciuszko Square 7/8 50-950 Wroclaw, Poland (Conference SSRES 96) [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From wallacem@laguna.arc.unm.edu Fri Mar 22 12:26 EST 1996 Date: Fri, 22 Mar 1996 10:26:25 -0700 (MST) From: Marlene Wallace To: chemistry-request@infomeister.osc.edu Subject: 96.03.25 "Parallel Matrix Libraries" Dear ARC Users: The next workshop at the Albuquerque Resource Center is "Parallel Matrix Libraries" on March 25-28, 1996. The schedule is: Monday March 25th 9:00 - 11:00AM Primer on Matrix Solvers 1:00 - 3:00PM Introduction to Matrix Libraries Tuesday March 26th 9:00 - 11:00AM ScaLAPACK, PESSL & NAG Libraries 1:00 - 3:00PM Wednesday March 27th 9:00 - 11:00PM PETSc Library 1:00 - 3:00PM Thursday March 28th 9:00 - 11:00PM PIM Library Registration is required by sending e-mail to: workshop@arc.unm.edu or by calling Marlene M. Wallace at #277-8299. Other workshop abstracts and materials are located on-line at: http://www.arc.unm.edu ----------------------------------------------------------------------- ABSTRACT This week-long workshop is an introduction to some of the libraries that facilitate numerical algebraic operations in parallel in distributed memory computers. The workshop covers three public domain libraries ScaLAPACK, PETSc, and PIM and IBM's proprietary library, PESSL. The combined capability of these libraries is very broad and extensive. They cover a wide spectrum of linear algebraic operations that includes the BLAS (Levels 1, 2, and 3), direct and iterative linear solvers, non-linear solvers, eigensystem and singular value analyses, FFT in 2-D and 3-D, random number generators, etc. The introduction briefly discusses the capabilities of each of the above libraries, how to use them, the programming languages they can be used in, where to obtain source code and documentation, simple examples illustrating their use, machines and communication libraries they work with, and tutorials about how to use them on the ARC machines. The features of the libraries are summarized in a tabular form to help users identify the library(ies) that will best suit their needs. **************************************************************************** LOCATION: UNM Galles Building, 1601 Central Ave., NE, Albuquerque, NM 87131 PARKING: FREE! Parking lot is on the southwest corner of the Galles Building (Central & Ash). Please obtain a parking permit from the receptionist. FEES: A materials fee of $50 applies to 4-day workshops, i.e., "Introduction to Parallel Computing" and "Parallel Matrix Libraries" (see schedule). Waiver of fees may be considered by calling Marlene M. Wallace at (505) 277-8299. ---------------------------------------------------------------------- Marlene M. Wallace Phone # 505 277-8249 wallacem@arc.unm.edu Direct # 505 277-8299 UNM High Performance Computing, Fax # 505 277-8235 Education & Research Center ALBUQUERQUE RESOURCE CENTER Galles Building ~ 1601 Central Ave., NE Albuquerque, NM 87131 ---------------------------------------------------------------------- [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Fri Dec 8 08:50:00 EST 1995 From: P.Hindmarch@bristol.ac.uk (Peter Hindmarch) Message-Id: <199512081325.NAA21645@zeus.bris.ac.uk> Subject: 96.03.25 Experimental Design Course To: chemed-l@uwf.cc.uwf.edu, chemistry@osc.edu, ics-l@umdd.umd.edu Date: Fri, 8 Dec 1995 13:25:56 +0000 (GMT) Course on Experimental Design School of Chemistry University of Bristol Bristol, UK 25-27 March 1996 Bristol Chemometrics announces a two-and-a-half day course on Experimental Design. Programme --------- The course is aimed at practising scientists who are interested in how experimental design can help in their work, but are not familiar with the wide battery of methods and applications possible. This will not be an advanced course, but be application oriented. The course will cover several topics. Each topic will be organized as a session of approximately one-and-a-half hours in duration, consisting of (a) a lecture, and (b) one or more case studies and / or software demonstration. Software used to demonstrate experimental design will include the spreadsheet Excel and an English language version of the experimental design pacakge NEMROD (authors: R Phan-Tan-Luu and D Mathieu). Three main aspects include screening, optimisation and quantitative modelling. Detailed aspects are as follows. Factorial designs Partial factorial and Plackett-Burman designs ANOVA Simplex and steepest ascent Central composite, face centred cube and star designs D-optimal designs - choice of optimal subset of experiments Mixture designs How confidence in regression models relates to design Design for univariate calibration Design for multivariate calibration Multicriteria optimisation. A wide variety of examples, including analytical chemistry, mixture formulation, synthesis, pharmaceutical chemistry and quality control will be described. Speakers --------- Richard Brereton, Univeristy of Bristol Giuliana Drava, University of Genova. Registration Fee ---------------- The registration fee of #250 includes full documentation of all presentations, all lunches and evening meals, coffee and tea. Accommodation is not included, and accommodation lists can be sent on request. A limited number of concessionary places are available for bona fide students (letter from supervisor required) at a reduced fee of #150. This includes documentation, meals and refreshments but excludes accommodation. Further Details --------------- See WWW page at http://zeus.bris.ac.uk/~chph/brischem.html Email c.l.hutcheon@bris.ac.uk Contact Caroline Hutcheon School of Chemistry University of Bristol Cantock's Close BRISTOL BS8 1TS UK Tel +44 (0)117 928 9000 ext 4421 Fax +44 (0)117 924 1295 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-mol-diversity@LISTSERV.ARIZONA.EDU Mon Oct 2 07:49:00 EDT 1995 Message-ID: <9510020732.AA16976@cas.org> Date: Mon, 2 Oct 1995 07:32:07 EDT From: Wendy Warr Subject: 95.04.14 Phytochem diversity meeting, Sussex Comments: To: chemind-l@derwent.co.uk, isisforum-l@mdli.com To: Multiple recipients of list MOL-DIVERSITY PHYTOCHEMICAL DIVERSITY: A SOURCE OF NEW INDUSTRIAL PRODUCTS April 15-17, 1996; University of Sussex, Brighton, UK organised by RSC Industrial Division Biotechnology Group This international meeting will encompass the special considerations involved in obtaining novel fine chemicals from plants which have potential industrial use e.g., medicinal agrochemical and cosmetic. Contact Mrs. ES Wellingham +44 (0)1275 853311 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-chemistry@osc.edu Tue Oct 10 17:03:11 1995 Date: Tue, 10 Oct 1995 13:09:01 -0700 From: Kathy Robins Subject: 96.04.03 West Coast Theor. Chem. Conf. To: chemistry@osc.edu ***************************************************** * * * West Coast Theoretical Chemistry Conference * * April 3-5, 1996 * * First Announcement * * * * Invited Speakers: * * * * Prof. Bernhard Schlegel - Wayne State Univ. * * Prof. Barbara Garrison - Penn. State Univ. * * Prof. Carl Lineberger - University of Colorado * * Prof. Dennis Salahub - University of Montreal * * * * * ***************************************************** The 17th annual West Coast Theoretical Chemistry Conference will be held at the University of Nevada, Las Vegas on Wednesday, Thursday, and Friday, April 3-5, 1996. The conference will end at noon on Friday. If you would like to be added to the mailing list, please send an e-mail message to kathy@einstein.lv-chem.nevada.edu. Complete registration materials will be sent via U.S. Mail in early December. Current information on the conference can be obtained on the www at: http://www.nevada.edu:80/home/1/robinsk/html/. Kathleen Robins Assistant Professor Chemistry Department, UNLV [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Wed Oct 25 21:29:00 EDT 1995 Date: Wed, 25 Oct 1995 18:00:35 -0700 From: david@iris35.biosym.com (David Rigby) To: chemistry@osc.edu Subject: 96.04.08 Mater.Sci.Symp. 4-day Modeling Symposium Reminder Next year's spring MRS meeting will feature a 4-day symposium focusing on the current state-of-the-art in computational modeling of ceramics, metals and polymers (and any combinations of the above!). The meeting will be held in the San Francisco Marriott from April 8-12. All abstracts should be submitted to the MRS using either email, mail, fax, or the WWW by November 1. To request templates and/or submit abstracts contact the MRS by either of the following routes: email: s96@abstracts.mrs.org www: Direct submission via the web, see http://www.mrs.org (URL for meeting page is http://dns.mrs.org/meetings/spring96/CFPFB.S96.html) Mail: Send the completed abstract template from the July mailing of the MRS 1996 Spring Meeting Call For Papers booklet to: Abstract Enclosed Materials Research Society 9800 McKnight Road Pittsburgh, PA 15237 Fax: Fax the completed abstract template from the July mailing of the MRS 1996 Spring Meeting Call For Papers booklet to: (412) 367-4373 Questions regarding the actual program can be directed to organizers G. Ceder (Ceramics and Metals) and D. Rigby or B. Eichinger (Polymers). We look forward to receiving your abstract and to seeing you in San Francisco! With Best Wishes The "Symposium W" organizers. ------------------------------------------------------------------------------ SYMPOSIUM W: COMPUTATIONAL MATERIALS SCIENCE - STRUCTURAL, MECHANICAL AND TRANSPORT PROPERTIES Modeling the behavior of advanced materials systems, containing ceramics, metals and polymers, frequently requires the use of computational techniques spanning a vast range of length and time scales. Moreover, there is increasing interest in using properties calculated for a system at short length scales as input to calculations performed at longer length scales. This symposium will aim to provide a forum for researchers whose work involves ceramics, metals, or polymers to discuss the many facets of materials property modeling. The symposium is organized into four major sessions, focusing on electronic structure and energy methods, atomistic modeling, mesoscopic systems, and continuum methods. Contributions describing newly-developed simulation algorithms and methodologies are welcomed, in addition to papers dealing with applications to systems of technological interest. Papers focusing on the following areas are encouraged: - Use of quantum methods for developing atomistic forcefield parameters - Use of quantum methods for direct structure prediction - Approaches suitable for quantum and atomistic modeling of systems comprising combinations of inorganic, metallic and organic components (e.g. embedded atom methods, unified forcefields) - Atomistic simulation methods for investigation of - Mechanical Properties (elastic constants, yielding, creep, fracture, dislocations) - First principles prediction of phase stability in solids - Liquid-liquid phase separation - Systems containing interfaces (composites, coatings) - Transport phenomena (diffusion, shear viscosity, thermal conductivity) - Coarse-grained methods (e.g. integral equation theories) - General methods available for simulation of mesoscopic systems (colloidal behavior/flow of suspensions). - Modeling of microstructural evolution - Properties of anisotropic materials; aggregate models - Prediction of residual stress, strain and cracking, interfacial fracture toughness Potential contributors' attention is drawn to two related symposia - symposium S "Aqueous Chemistry and Geochemistry of Oxides, Oxyhydroxides and Related Materials", and symposium Y "Non-Classical Structure-Controlled Macromolecules (dendrimers)". Partial list of invited speakers: D. Pettifor (Oxford, UK), D. Vanderbilt (Rutgers), C. Van de Walle (Xerox), R. Jaffe (NASA), B. Burton (NIST), S. Foiles (Sandia National Laboratories), D. Srolovitz (Michigan), U. Suter (ETH, Zurich), C. Wolverton (NREL), A. Balazs (Pittsburgh), E. Nauman (RPI), H. Frost (Dartmouth), R. Phillips (Brown Univ.), I. Ward (Leeds, UK). Symposium Organizers Gerbrand Ceder Room 130-5041 Massachusetts Institute of Technology 77 Massachusetts Avenue Cambridge, MA 02139 Phone: (617) 253-1581 Fax: (617) 252-1020 email: gerd@lanai.mit.edu James R. Chelikowsky Department of Chemical Engineering University of Minnesota 421 Washington Avenue SE Minneapolis, MN 55455 Phone: (612) 625-4837 Fax: (612) 626-7246 email: jrc@msi.umn.edu Bruce E. Eichinger Biosym Technologies, Inc. 9685 Scranton Road San Diego, CA 92121 Phone: (619) 546-5540 Fax: (619) 458-0136 email: bruce@biosym.com Kim F. Ferris K2-44 Pacific Northwest Laboratory P.O. Box 999 Richland, WA 99352 Phone: (509) 375-3754 Fax: (509) 375-2186 email: kim@darter.pnl.gov David Rigby Biosym Technologies, Inc. 9685 Scranton Road San Diego, CA 92121 Phone: (619) 546-5596 Fax: (619) 458-0136 email:david@biosym.com [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Fri Jan 26 15:12:00 EST 1996 From: Dragan Vuckovic Subject: 96.04.10 HyperChem Workshop - California To: chemistry@infomeister.osc.edu Date: Fri, 26 Jan 1996 15:05:43 -0500 (EST) Hypercube, Inc. presents an Introductory HyperChem Workshop on Computational Chemistry April 10 -12, 1996 Ready Serve Computer Center Santa Clara, California, USA HyperChem is like any other powerful tool: the more you know about it, the more you get out of working with it. For those who wish to learn more about the methods of molecular modeling and computational chemistry, about the ways of working with HyperChem, and about the range of problems you can now tackle on a PC, Hypercube, Inc. (the developers of HyperChem) offer an intensive three-day introductory workshop on molecular modeling with HyperChem. The workshop is pragmatic and application-oriented and makes no assumption of previous computational chemistry experience. Workshop Objectives The workshop will introduce you to techniques for working efficiently with HyperChem and other Hypercube's products, provide a pragmatic user's guide to the scientific methods behind HyperChem, and include many hands-on exercises based on practical molecular modeling problems. Workshop Outline Day 1. Morning: Overview of Computational Chemistry Techniques; HyperChem Graphical Interface Afternoon: Molecular Mechanics Methods Laboratory session Day 2. Morning: Approximate and Semiempirical Molecular Orbital Methods; Ab initio Molecular Orbital Methods Afternoon: Frontier Orbital Theory: Examining Molecular Reactivity; Laboratory session Day 3. Morning: Molecular Dynamics; Molecular Spectroscopy; QSAR/Group Contribution Methods Afternoon: Laboratory session (optional) Costs and Venue The cost for the three-day course is $995 US (Academic and Government discount price is $795 US). For early registration (before March 15) the price is $925 US ($725 US - academic). This covers the cost of course materials, coffee, lunches, and a PC to work on for the duration of the course (each participant will have his/her own machine). The number of participants is limited, so that extensive interaction with the workshop instructors is possible. Bring your own problems to work on during the course! The course will be held at the Ready Serve Computer Center, 5201 Great America Parkway, Suite 355, Santa Clara, California, USA. A map and a list of nearby reasonably-priced hotels will be sent to all participants upon registration. The participants are expected to make their own travel and accommodation arrangements. Registration To register for the Workshop, please complete the form and return as soon as possible to: Dr. Dragan Lj. Vuckovic Hypercube, Inc. Unit 7, 419 Phillip Street Waterloo, Ont. Canada N2L 3X2 e-mail: vuckovic@hyper.com Tel. (519) 725-4040 Fax: (519) 725-5193 Registration Form HyperChem Workshop on Computational Chemistry Santa Clara, California, USA April 10-12, 1996 Please reserve ____ spaces for the above workshop. NAME _______________________________________________________ ORGANIZATION _______________________________________________ POSITION ___________________________________________________ ADDRESS FOR CORRESPONDENCE ____________________________________________________________ ____________________________________________________________ ____________________________________________________________ TEL. NO. _______________________ FAX NO. ___________________ Fees payable in advance: I enclose a check for $__________ US Please make your check payable to Hypercube, Inc. Please invoice me: Purchase Order Number __________________ VISA Card No: ____________________________ Exp. Date: _________ Cardholder: ________________________________ Amount $________US SIGNATURE _____________________________ DATE ___________________ *Cancellation: If a participant cancels on or before March 27th (two weeks before the workshop), 50% of the workshop fee will be refunded. There will be no refunds for cancellations received after March 27, 1995. ___________________________________________________________________ Dr. Dragan Lj. Vuckovic phone: (519) 725-4040 International Marketing Manager fax: (519) 725-5193 Hypercube, Inc. e-mail: vuckovic@hyper.com 419 Phillip Street URL: http://www.hyper.com Waterloo, Ontario Canada, N2L 3X2 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Thu Jan 18 16:45:00 EST 1996 Date: Thu, 18 Jan 96 15:19:09 -0600 From: vandyke@nova.tripos.com (Chris Van Dyke) Message-Id: <9601182119.AA29203@nova.tripos> To: CHEMISTRY@osc.edu Subject: 96.04.10 Sybyl Programming Language Course Tripos, Inc. cordially invites you to attend a special SPL (SYBYL Programming Language) Training Course and Conference to be held in Boston, MA on April 10-11, 1996. Wed. April 10: SPL Training Course - A one day introduction to writing scripts with SPL Thurs. April 11: SPL Conference - Scientists from around the country will demonstrate their own applications of SPL. Attendees will receive copies of all scripts presented during the session. Advance registration is required for each session. For more information, please call Marthellen Cain at (314) 647-1099, or by E-mail at mcain@tripos.com. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From vuckovic@hyper.com Wed Feb 7 17:34:23 1996 From: Dragan Vuckovic Subject: 96.04.24 HyperChem Workshop-Germany To: chemistry@infomeister.osc.edu Date: Wed, 7 Feb 1996 17:42:41 -0500 (EST) Hypercube, Inc. in association with Science direct Presents an Introductory HyperChem Workshop on Computational Chemistry April 24 -26, 1996 University of Paderborn Paderborn, Germany HyperChem is like any other powerful tool: the more you know about it, the more you get out of working with it. For those who wish to learn more about the methods of molecular modeling and computational chemistry, about the ways of working with HyperChem, and about the range of problems you can now tackle on a PC, Hypercube, Inc. (the developers of HyperChem) offer an intensive three-day introductory workshop on molecular modeling with HyperChem. The workshop is pragmatic and application-oriented and makes no assumption of previous computational chemistry experience. Workshop Objectives The workshop will introduce you to techniques for working efficiently with HyperChem and other Hypercube's products, provide a pragmatic user's guide to the scientific methods behind HyperChem, and include many hands-on exercises based on practical molecular modeling problems. Workshop Outline Day 1. Morning: Overview of Computational Chemistry Techniques; HyperChem Graphical Interface Afternoon: Molecular Mechanics Methods Laboratory session Day 2. Morning: Approximate and Semiempirical Molecular Orbital Methods; Ab initio Molecular Orbital Methods Afternoon: Frontier Orbital Theory: Examining Molecular Reactivity; Laboratory session Day 3. Morning: Molecular Dynamics; Molecular Spectroscopy; QSAR/Group Contribution Methods Afternoon: Laboratory session (optional) Costs and Venue The cost for the three-day course is 1295 DEM (Academic and Government discount price is 995 DEM). For early registration (before March 15) the price is $1195 DEM (895 DEM - academic). This covers the cost of course materials, coffee, lunches, and a PC to work on for the duration of the course (each participant will have his/her own machine). All the payments should be done to Science direct. The number of participants is limited, so that extensive interaction with the workshop instructors is possible. Bring your own problems to work on during the course! The course will be held at the University of Paderborn, Department of Chemistry, Warburgerstr. 100, D-33098, Paderborn, Germany. A map and a list of nearby reasonably-priced hotels will be sent to all participants upon registration. The participants are expected to make their own travel and accommodation arrangements. Registration To register for the Workshop, please complete the form and return as soon as possible to: Dr. Heinz Hofmann Science direct Sandrangen 3 D-91257 Pegnitz-Buchau Germany e-mail: 100411.2306@compuserve.com Tel. +49-(0)9241- 91216 Fax: +49-(0)9241 - 91217 Registration Form HyperChem Workshop on Computational Chemistry University of Paderborn, Paderborn, Germany April 24-26, 1996 Please reserve ____ spaces for the above workshop. NAME _____________________________________________________ ORGANIZATION ____________________________________________ POSITION __________________________________________________ ADDRESS FOR CORRESPONDENCE ____________________________________________________________ ____________________________________________________________ ____________________________________________________________ TEL. NO. _______________________ FAX NO. ____________________ Fees payable in advance: I enclose a check for __________ DEM Please make your check payable to Science direct. Please invoice me: Purchase Order Number __________________ SIGNATURE _______________________ DATE ___________________ *Cancellation: If a participant cancels on or before April 10th (two weeks before the workshop), 50% of the workshop fee will be refunded. There will be no refunds for cancellations received after April 10, 1995. ___________________________________________________________________ Dr. Dragan Lj. Vuckovic phone: (519) 725-4040 International Marketing Manager fax: (519) 725-5193 Hypercube, Inc. e-mail: vuckovic@hyper.com 419 Phillip Street URL: http://www.hyper.com Waterloo, Ontario Canada, N2L 3X2 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From wallacem@laguna.arc.unm.edu Tue Apr 16 12:59:00 EDT 1996 From: Marlene Wallace To: "'jkl@osc.edu'" Subject: 96.04.26 Parallel Khoros Workshop Date: Tue, 16 Apr 1996 10:57:49 -0600 >>>>>>>>>>>>>>> WORKSHOP ANNOUNCEMENT <<<<<<<<<<<<<<<< PARALLEL KHOROS WORKSHOP Friday, April 26, 9-12 Sponsored by the Albuquerque Resource Center The purpose of this workshop is to explore the synthesis of KHOROS, the software development and integration environment, with the high performance power of parallel computing. Khoral Research Inc. (KRI) is currently involved in a large ARPA project to develop a parallel version of KHOROS that can take advantage of high performance computing resources beyond the environment from which KHOROS is initiated. The Albuquerque Resource Center (ARC) and its Visualization Focus Group have been working closely with KRI in exploring avenues for parallelizing glyphs in Cantata, KHOROS' visual program language, and to develop strategies for parallelizing entire Cantata workspaces. This workshop will report on recent progress that has been made in this direction, demonstrate some parallel applications in Cantata and discuss the direction of future research. Invited speakers will include Mark Young of KRI who will discuss the parallelization effort of KHOROS and Cantata and Dr. Thomas Caudell of the Electrical Engineering and Computer Engineering department of the University of New Mexico. Dr. Caudell, the MHPCC Visualization Focus Group leader, will discuss a joint EECE/ARC effort to visualize, interact and manipulate complex data in a virtual environment. This data will be generated from various platforms, including complex numerical calculations on the IBM SP1 at the ARC and the IBM SP2 at MHPCC. The workshop will also demonstrate stand alone parallel glyph applications running in Cantata that make use of the ARC's IBM SP1. These applications will demonstrate the use of Parallel Virtual Machine (PVM) and Message Passing Interface (MPI) parallel libraries as a medium for Cantata's interaction with a parallel computer. Workshop participants will learn how to construct parallel stand alone glyphs for their own applications. The workshop will discuss the issues involved in creating parallel glyphs and parallelized workspaces in Cantata and discuss the direction of on-going research both at KRI and the ARC. For more information, please send e-mail or call: Paul Alsing alsing@arc.unm.edu 277-9094 or 8249 Marlene M. Wallace wallacem@arc.unm.edu 277-8299 NOTE: There is no fee to attend this workshop, but registration is required by sending e-mail to: workshop@arc.unm.edu or by calling Marlene M. Wallace at 277-8299. LOCATION: UNM Galles Building, 1601 Central Ave., NE, ABQ, NM PARKING - FREE! The parking lot is located on the west side of the Galles building (Central & Ash, NE). Please obtain a parking permit from the receptionist in the showroom area. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-chminf-l@IUBVM.UCS.INDIANA.EDU Mon Apr 15 22:23:00 EDT 1996 Date: Mon, 15 Apr 1996 16:08:27 -0400 From: Natalie Schoch Subject: 96.04.27 Biotechnology Information Workshop To: WORKSHOP ANNOUNCEMENT Biotechnology Information: Searching, Retrieving, and Analyzing Information from GenBank and Other Biological Databases Saturday, April 27, 1996 A full-day workshop sponsored by the College of Library and Information Services, University of Maryland, College Park and ComputerCraft Corporation. Scientific understanding of the molecular basis of life is expanding exponentially. As scientists continue to amass a vast body of biomolecular data, tools for the effective and efficient storage and manipulation of this data are becoming ever more essential. This workshop will provide an overview of the scientific importance of molecular sequence data and the information technologies involved in making it available to researchers. As a workshop participant, you will learn about the content of molecular sequence databases and develop the skills to effectively access biological data through a full-day hands-on workshop. You will learn: -- How sequence databases are used to make scientific discoveries. -- The overall content and structure of molecular sequence databases. -- To use the Entrez integrated information retrieval system to access entries from protein, nucleotide, and structural databases, including GenBank. -- To use BLAST to perform sequence similarity searches. -- To download tools for information retrieval from the Internet. Who should attend: Academic and other special health science librarians responsible for searching molecular sequence databases and interacting with scientists using genetic data. Course Outline: Biomolecular Structure -- Basic overview of DNA and protein sequences. Biological Databases -- Introduction to the major databases used by biologists and their importance to scientific research. Information Retrieval -- A hands-on demonstration of batch mode and interactive retrieval of biomolecular data. Homology Searching -- How BLAST is used in integrated retrieval to find similarity between biological sequences. Format: Class format will include lecture, handouts, case problem solving, and extensive hands-on exercises. Participants will access biological databases on the Internet using Netscape. Location: University of Maryland at College Park, AT&T Teaching Theater, Engineering Bldg., Rm. 3140. Time: 9 a.m. to 5 p.m. (Registration begins at 8:30 a.m.) CEUs: 6.5 MLA CE contact hours Enrollment: 20 participants per workshop. Registration is strictly limited to allow all participants individual, hands-on experience. About the Instructor: Andy Baxevanis, Ph.D., National Center for Biotechnology Information, National Institutes of Health. Dr. Baxevanis is a computational biologist at the NCBI involved in the development of Network Entrez. He has taught courses in computational biology at The Johns Hopkins University and the National Library of Medicine-sponsored Medical Informatics course at Woods Hole, MA. ____________________________________________________________________________ REGISTRATION FORM Please register me for the Biotechnology Information Workshop. Course date: _____ Saturday, April 27 Registration Fee: _____ $225 Registration must be prepaid. Make check payable to Biotechnology Information Workshop. Please be sure to include the following information to that we may send you a course confirmation and a campus map: Name: _________________________________________________________________ Organization: _________________________________________________________ Address: ______________________________________________________________ Telephone: (day) ________________________ (evening) ___________________ Fax: ____________________________________ email: ______________________ Return form to: Biotechnology Information Workshop ComputerCraft Corporation 6707 Democracy Boulevard, Suite 101 Bethesda, MD 20817 Questions? Contact Robin Albert, Continuing Education Coordinator, College of Library and Information Services, University of Maryland, College Park at 301-405-2057 or ra67@umail.umd.edu (source:asis-l) ------------ End Forwarded Message ------------- ------------ End Forwarded Message ------------- [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From wallacem@laguna.arc.unm.edu Thu Apr 4 10:04:00 EST 1996 From: Marlene Wallace To: jkl@osc.edu Subject: 96.04.25 Fast Fourier Transforms in Science >>>>>>>>> W O R K S H O P A N N O U N C E M E N T <<<<<<<<<< Dear ARC Users: The next workshop at the Albuquerque Resource Center is "FFT Applications" that will take place on Thursday, April 25th, at 1:00-5:00PM. Registration is required by sending e-mail to: workshop@arc.unm.edu or by calling Marlene M. Wallace at #277-8299. Other workshop abstracts and materials are located on-line at: http://www.arc.unm.edu ----------------------------------------------------------------------- ABSTRACT This workshop will present an introduction, as well as advanced materials on the use of parallel Fast Fourier Transforms (FFTs) in scientific applications. We will also demonstrate how to use the parallel FFT routines from the IBM Parallel Engineering and Scientific Subroutine Library (PESSL), which is available on the MHPCC IBM SP2 and the ARC IBM SP1. In addition, we will discuss the issues involved in constructing parallel multi-dimensional FFTs from serial 1D FFTs. The emphasis of the workshop will be actual scientific application with attention paid to performance and timings. Dr. Wilbur Brown of the Phillips Laboratory (PL/LIA) will speak on applications of parallel FFTs to the problem of atmospheric propagation of light. Dr. David Torres of New Mexico Tech will discuss his application of parallel FFTs to problems in computational fluid dynamics. Other topics will cover applications of FFTs to problems in non-linear fiber optics and atmospheric image restoration. The goal of this and future workshops is to aid and inform scientific researchers who must make use of FFT algorithms for their large scale numerical problems. We wish to construct this workshop to aid the researcher in his/her work and encourage suggestions of topics that researchers whould like to see addressed. The ARC maintains an extensive Web page at: http://www.arc.unm.edu/workshop/fft/fft.html on the use and applications of various different FFT libraries. Information on how to obtain, compile and run these FFT routines are contained in the Web pages along with results of timings and performance. In addition to the parallel FFT workshops, the ARC has created a monthly FFT Applications seminar series. We envision this semester series to be a forum for researchers to discuss issues involved in the applications of FFTs to large scale numerical problems and as a means to present their current research. On Wednesday, April 17th, 1996, at 4:00PM (MST) at the ARC, Dr. Wilbur Brown will disucss his research on "Modeling Atmospheric Propagation on Parallel Computers." This talk will stress the physics and mathematical approach to the problem and will compliment the discussion on the use of parallel FFTs to implement a solution, to be given in the FFT Applications Workshop. We strongly encourage all those interested in the applications of FFTs to their research to attend this seminar. For more information about the seminar series, please contact: Paul Alsing - alsing@arc.unm.edu Paul Bennett - bennett@arc.unm.edu We also invite those participants who would like to have an opportunity to present their work to submit requests to give a seminar. The present and future ARC workshops on parallel FFTs will compliment these seminars and address topics which researchers would like to see covered in more depth. **************************************************************************** LOCATION: UNM Galles Building, 1601 Central Ave., NE, Albuquerque, NM 87131 PARKING: FREE! Parking lot is on the southwest corner of the Galles Building (Central & Ash). Please obtain a parking permit from the receptionist. ---------------------------------------------------------------------- Marlene M. Wallace Phone # 505 277-8249 wallacem@arc.unm.edu Direct # 505 277-8299 UNM High Performance Computing, Fax # 505 277-8235 Education & Research Center ALBUQUERQUE RESOURCE CENTER Galles Building ~ 1601 Central Ave., NE Albuquerque, NM 87131 ---------------------------------------------------------------------- [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From amber-request@cgl.ucsf.EDU Mon Mar 4 17:09:00 EST 1996 Date: Mon, 4 Mar 1996 15:43:09 -0500 To: jeanne@tc.cornell.edu From: jeanne@tc.cornell.edu (Jeanne C. Butler) Subject: 96.04.28 Cornell Theory Center IBM SP Workshop Workshop on Parallel Programming on the IBM RS/6000 SP Sunday April 28 - Thursday May 2, 1996 Cornell Theory Center Cornell University Ithaca, NY The Cornell Theory Center (CTC), a nationally funded high performance computing center, is offering four days of lecture and laboratory sessions on parallel programming for the IBM SP. CTC's SP, which consists of 512 RISC processors connected by a high performance switch, is the largest of its kind in the world. The SP programming model is distributed memory. This workshop will offer sessions on the following topics: -Introduction to CTC's IBM SP and Parallel Programming -Introduction to Performance Issues on CTC's IBM SP -Parallel Programming Using the Message Passing Interface (MPI) Library -Parallel Programming Using High Performance FORTRAN (HPF) (presented through a case study of a tariff modeling program) All topics will be presented using a mix of lectures and programming exercises, giving participants hands-on experience with parallel programming. A full agenda is appended to this announcement. The "Introduction to CTC's IBM SP and Parallel Programming" sessions are intended for beginning parallel programmers and users who are new to CTC. They cover basic information for running on the IBM SP, as well as the fundamentals of parallel processing and distributed memory computing. Experienced CTC users may wish to skip these sessions. All others should take these sessions, as the remainder of the workshop assumes participants are familiar with this information. The "Introduction to Performance Issues on CTC's IBM SP" sessions are intended for both beginning and intermediate distributed memory programmers. Participants will become familiar with the basic concepts and tools for performance modeling, timing, profiling, and tracing on the IBM SP. Basic strategies for improving the performance of a program on the IBM SP will also be presented. The workshop sessions on "Parallel Programming Using the Message Passing Interface (MPI) Library" will focus on the MPI standard library, as implemented by IBM. These sessions will start with the six fundamental MPI procedure calls and will proceed to some more advanced issues, such as derived data types and persistent communication. The final sessions will present a case study of parallelizing a serial program using MPI. The sessions on "Parallel Programming Using High Performance FORTRAN (HPF)" will demonstrate parallelizing a serial program, using a case study approach. The program for the case study will be the same as that used for the MPI case study sessions. Performance analysis and optimization of a parallel program will also be demonstrated. (All trade names referenced are trademarks or registered trademarks of their respective companies.) REGISTRATION INFORMATION To apply, please complete the registration form, found at: http://www.tc.cornell.edu/Events/SP.Apr96.html An ASCII text registration form is available for FTP from: ftp.tc.cornell.edu Change to the pub directory and get file Apr96.workshop Send payment separately to arrive no later than March 25, 1996, to: Jeanne Butler Conference Assistant 427 Frank H. T. Rhodes Hall Ithaca, NY 14853-3801 Fees: per day full workshop Academic/Gov. $50 $200 Corporate $225 $795 CPP* $175 $595 (* members of Corporate Partnership Program) Make checks payable to Cornell University. Local applicants may charge the registration fee to the appropriate Cornell University account number. Registrations will not be acted upon until the payment arrives. Refunds will be made to those applicants not accepted to the workshop. Refunds cannot be made after an applicant is accepted. Course attendance is limited. Preference will be given to those who have already received a CTC allocation, to Corporate Partnership Program (CPP) members, and to those who have an application pending. It might be necessary to limit the number of attendees from any one research project. OTHER TRAINING OPPORTUNITIES Applicants should also be aware that CTC will be offering a Virtual Workshop (VW) over the summer months. The VW offers World Wide Web versions of most of the material covered in this workshop, and it includes interactive logins on the CTC IBM SP for completion of exercises. CTC staff members offer consulting support to the VW participants through e-mail and through the CTC MOO. More information on this offering will be posted through CTC's Education Calendar of Events on the World Wide Web. More information and a preview of the Virtual Workshop can be found at: http://www.tc.cornell.edu/Edu/VW/ For general information on current and future CTC workshops, go to: http://www.tc.cornell.edu/Edu/Upcoming/workshops.html SPRING 1996 IBM SP WORKSHOP AGENDA Sunday, April 28 (starting at 1:00 p.m.) Introduction to CTC IBM SP and Parallel Programming Registration and Logging In Introduction to the Workshop Introduction to the IBM SP at CTC Introduction to Parallel Processing Monday, April 29 Introduction to Parallel Programming, cont. Introduction to Distributed Memory Programming Parallel Program Design Introduction to Performance Issues on the CTC IBM SP Performance Basics Single-Processor Performance Tools Single-Processor Performance Considerations Tuesday, April 30 Parallel Programming with Message Passing Using MPI Introduction to MPI Basics of MPI Programming Point-to-Point Communication Collective Communication Advanced Topic: Derived Data Types Wednesday, May 1 Message Passing Using MPI, cont. Advanced Topic: Groups and Communicators Advanced Topic: Persistent Communication Advanced Topic: More on Collective Communication Parallel Processing Performance Tools Tariff Case Study: Introduction and MPI VERSION Part I: Problem Description and Serial Implementation Part II: MPI Implementation Tariff Case Study Using HPF Part III: HPF Introduction and Automatic Parallelization Part IV: Tuning Thursday, May 2 Tariff Case Study Using HPF, cont. Part V: F90 and HPF Directives Part VI: The HPF Data Model Part VII: Parallel Loops in HPF Part VIII: Summary and Conclusions (Concludes at 12:00 noon) (An open lab session will be offered during the afternoon.) ...end/sp.workshop.announce [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Wed Apr 3 06:20:00 EST 1996 Message-ID: <31614E15.72D3@docadchem.com> Date: Tue, 02 Apr 1996 16:56:05 +0100 From: Uwe Schmitz X-Mailer: Mozilla 2.0 (Win95; I) To: chemistry@infomeister.osc.edu Subject: 96.04.29 FIRST GERMAN SPARTAN KOLLOQUIUM FIRST GERMAN SPARTAN KOLLOQUIUM 29. April 1996, Uni Bochum (Germany) organised by Rechenzentrum of University Bochum (Germany) in association with ALTENHOFF+SCHMITZ, Silicon Graphics and Siemens Nixdorf. Dr. Warren Hehre, Wavefunction Inc. will talk about organic reactivity and method development in computational chemistry. Probably this information is only of interest for CCLers in Germany. If you live outside of Germany and are interested yet, feel free to join us at University of Bochum. All prospects are kindly invited. For more detailed information and registration please have a look at URL http://www.docadchem.com/rub1.htm See you in Bochum. Uwe ................................................................. Dr. Uwe Schmitz Email: schmitz@docadchem.com ALTENHOFF+SCHMITZ Westfalendamm 35 Tel: +49 (231) 421575 D-44141 Dortmund FAX: +49 (231) 414963 Germany WWW: http://www.docadchem.com/ [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemind-l@derwent.co.uk Thu Mar 7 07:10:00 EST 1996 Date: Thu, 7 Mar 96 12:05 GMT From: waw22@xtrn.org (Wendy Warr) To: Multiple recipients of list Subject: 96.05.02 DEVELOPMENT OF SMALL MOLECULE MIMETIC DRUGS DEVELOPMENT OF SMALL MOLECULE MIMETIC DRUGS A Cambridge Healthtech Institute Conference May 2-3, 1996 Washington Court Hotel, Washington DC. Speakers from DuPont Merck, ArQule, R W Johnson PRI, Vertex Pharmaceuticals, 3-Dimensional Pharmaceuticals, Monsanto, National Cancer Institute, Arris Pharmaceutical Corporation, Chiron, Merck, University of Kansas and others. Contact CHI, 1037 Chestnut Street, Newton Upper Falls, MA 02164, tel 617 630 1300 fax 617 630 1325, e-mail chi@healthtech.com [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Tue Apr 2 20:01 EST 1996 Received: from postbox.acs.ohio-state.edu for chemistry-request@infomeister.osc.edu by bedrock.osc.edu (8.7.1/950822.1) id UAA10077; Tue, 2 Apr 1996 20:01:08 -0500 (EST) Received: from infomeister.osc.edu by postbox.acs.ohio-state.edu (8.6.9/5.901231) id UAA28431; Tue, 2 Apr 1996 20:01:09 -0500 Received: for chemistry-request@infomeister.osc.edu by infomeister.osc.edu (8.7.1/950822.1) id RAA14393; Tue, 2 Apr 1996 17:26:11 -0500 (EST) Received: from bedrock.osc.edu for owner-chemistry@osc.edu by infomeister.osc.edu (8.7.1/950822.1) id QAA14199; Tue, 2 Apr 1996 16:48:33 -0500 (EST) Received: from B.PSC.EDU for HECKATHO@B.PSC.EDU by bedrock.osc.edu (8.7.1/950822.1) id QAA07445; Tue, 2 Apr 1996 16:48:31 -0500 (EST) From: Date: Tue, 2 Apr 1996 16:48:31 -0500 (EST) To: chemistry@osc.edu Message-Id: <960402164831.2040a12c@B.PSC.EDU> Subject: CCL:Supercomputing Techniques Workshop Sender: Computational Chemistry List Errors-To: ccl@infomeister.osc.edu Precedence: bulk Content-Type: text Content-Length: 7345 Status: RO The Pittsburgh Supercomputing Center (PSC) is offering a new kind of supercomputing techniques workshop for biomedical researchers this May. We invite you to review the description below and consider returning an application for it. If you have any questions, please contact Nancy Blankenstein Biomedical Assistant biomed@psc.edu ******************************************************************************* SUPERCOMPUTING TECHNIQUES FOR BIOMEDICAL RESEARCHERS Pittsburgh Supercomputing Center May 5-9, 1996 This newly developed Supercomputing Techniques workshop is aimed at researchers who want to determine if they need supercomputing resources to solve their biomedical research problem(s). It differs from both the Biomedical Applications workshops, which focus on science, and other PSC Techniques workshops, which focus on programming details. The emphasis here will be on practical concepts and assumes no prior supercomputing experience. Applicants should have a working knowledge of either Fortran or C. Participants will learn what resources are potentially available to them through PSC's Biomedical Initiative, including hardware, software and PSC staff expertise. By participating in this course, you should be able to answer the following questions as they pertain to your research computing needs: How can my application benefit from supercomputing? What must I examine to determine this? Is my application massively parallel in nature? Is it more vector oriented? Should I consider a heterogeneous solution involving both vector and massively parallel machines? Are there ways to restructure my application to get more computing power out of the machines already at my disposal? How much effort would be involved to accomplish the necessary modifications, and what are the potential payoffs? Is it worth pursuing at this time? Where do I go from here? The workshop will include informal discussion times to encourage participants to collaborate with one another as well as PSC researchers and scientific support staff. A panel discussion will be held on the final day to further promote discussions between participants and members of the Biomedical Supercomputing Initiative. This workshop is NOT intended to provide detailed information on the use of any one computer system. Other techniques workshops are available that address the details of programming either the C90 or the T3D. Expenses/Registration Fees: Researchers affiliated with a U.S. academic institutions will have their hotel accommodations paid and receive complimentary breakfasts and lunches the days of the workshop. No registration fee will be charged but participants are responsible for all other expenditures connected with attending the workshop, i.e., travel, meals outside the workshop, ground transportation, parking, etc. A few openings may be available for government and industrial researchers: U.S. Government researchers will be charged a registration fee to cover their documentation and workshop meals. They will be responsible for all expenses incurred in travel, accommodations, other meals, etc. Industrial researchers will be charged a registration fee to cover their service units, documentation and the workshop meals. They are responsible for all expenses incurred in travel, accommodations, other meals, etc. This program is sponsored by a National Institutes of Health grant. Enrollment is limited to 20 participants. Deadline for applications: April 5, 1996 A tentative agenda and an on-line application are below. ******************************************************************************* SUPERCOMPUTING TECHNIQUES FOR BIOMEDICAL RESEARCHERS May 5-9, 1996 TENTATIVE AGENDA Sunday: May 5, 1996 Introduction to PSC and the Biomedical Supercomputing Initiative Introduction to PSC Environment (Interactive) Optional computer lab time (each evening of the workshop) Monday: May 6, 1996 Introduction to Supercomputing Parallel Computing Concepts and Hardware C90 and T3D Architecture Overview Parallel Computing Paradigms Tuesday: May 6, 1996 PVM Basics MPI Basics Heterogeneous Computing Westinghouse Tour Wednesday: May 7, 1996 Performance Monitoring Optimization Techniques Practical Considerations Thursday: May 8, 1996 Heterogeneous Scientific Applications Panel Discussion Collaborations/Optional Lab Time ******************************************************************************* PITTSBURGH SUPERCOMPUTING CENTER BIOMEDICAL INITIATIVE SUPERCOMPUTING TECHNIQUES FOR BIOMEDICAL RESEARCHERS May 5-9, 1996 APPLICATION Name: ________________________________________________________________ Affiliation: ________________________________________________________________ Address: ________________________________________________________________ (Business) ________________________________________________________________ ________________________________________________________________ (Home) ________________________________________________________________ Telephone: ____________________________ ______________________________ (Business) (Home) *Social Security Number: _______-_____-_______ Citizenship:___________________ Electronic Mail Address:_______________________________________________________ Status: ___Graduate ___Post-doctoral Fellow ___Faculty ___Other (specify) Please indicate specifically any special housing, transportation or dietary arrangements you will need: ___________________________________________________ How did you learn about this workshop:_________________________________________ REQUIREMENTS: Applicants must submit a completed application form and a cover letter. The letter should describe, in one or two paragraphs, your current research, and how participating in the workshop will enhance this research. Please include a brief statement describing your level of experience with computers and with FORTRAN or C programming language. Faculty members, staff and post-docs should provide a curriculum vitae. Graduate students must have a letter of recommendation from a faculty member. Please return all application materials by April 5, 1996 to: Biomedical Workshop Applications Committee Pittsburgh Supercomputing Center 4400 Fifth Avenue, Room 230C Pittsburgh, PA 15213 For additional information: http://www.psc.edu/biomed/workshops.html Direct inquiries to Nancy Blankenstein, biomed@psc.edu or (412) 268-4960. *Disclosure of Social Security Number is voluntary. PSC does not discriminate on the basis of race, color, religion, sex, age, creed, national or ethnic origin, or handicap. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Tue Apr 2 17:29:00 EST 1996 From: Date: Tue, 2 Apr 1996 16:48:31 -0500 (EST) To: chemistry@osc.edu Message-Id: <960402164831.2040a12c@B.PSC.EDU> Subject: 96.05.05 Supercomputing Techniques For Biomed. Researchers The Pittsburgh Supercomputing Center (PSC) is offering a new kind of supercomputing techniques workshop for biomedical researchers this May. We invite you to review the description below and consider returning an application for it. If you have any questions, please contact Nancy Blankenstein Biomedical Assistant biomed@psc.edu ******************************************************************************* SUPERCOMPUTING TECHNIQUES FOR BIOMEDICAL RESEARCHERS Pittsburgh Supercomputing Center May 5-9, 1996 This newly developed Supercomputing Techniques workshop is aimed at researchers who want to determine if they need supercomputing resources to solve their biomedical research problem(s). It differs from both the Biomedical Applications workshops, which focus on science, and other PSC Techniques workshops, which focus on programming details. The emphasis here will be on practical concepts and assumes no prior supercomputing experience. Applicants should have a working knowledge of either Fortran or C. Participants will learn what resources are potentially available to them through PSC's Biomedical Initiative, including hardware, software and PSC staff expertise. By participating in this course, you should be able to answer the following questions as they pertain to your research computing needs: How can my application benefit from supercomputing? What must I examine to determine this? Is my application massively parallel in nature? Is it more vector oriented? Should I consider a heterogeneous solution involving both vector and massively parallel machines? Are there ways to restructure my application to get more computing power out of the machines already at my disposal? How much effort would be involved to accomplish the necessary modifications, and what are the potential payoffs? Is it worth pursuing at this time? Where do I go from here? The workshop will include informal discussion times to encourage participants to collaborate with one another as well as PSC researchers and scientific support staff. A panel discussion will be held on the final day to further promote discussions between participants and members of the Biomedical Supercomputing Initiative. This workshop is NOT intended to provide detailed information on the use of any one computer system. Other techniques workshops are available that address the details of programming either the C90 or the T3D. Expenses/Registration Fees: Researchers affiliated with a U.S. academic institutions will have their hotel accommodations paid and receive complimentary breakfasts and lunches the days of the workshop. No registration fee will be charged but participants are responsible for all other expenditures connected with attending the workshop, i.e., travel, meals outside the workshop, ground transportation, parking, etc. A few openings may be available for government and industrial researchers: U.S. Government researchers will be charged a registration fee to cover their documentation and workshop meals. They will be responsible for all expenses incurred in travel, accommodations, other meals, etc. Industrial researchers will be charged a registration fee to cover their service units, documentation and the workshop meals. They are responsible for all expenses incurred in travel, accommodations, other meals, etc. This program is sponsored by a National Institutes of Health grant. Enrollment is limited to 20 participants. Deadline for applications: April 5, 1996 A tentative agenda and an on-line application are below. ******************************************************************************* SUPERCOMPUTING TECHNIQUES FOR BIOMEDICAL RESEARCHERS May 5-9, 1996 TENTATIVE AGENDA Sunday: May 5, 1996 Introduction to PSC and the Biomedical Supercomputing Initiative Introduction to PSC Environment (Interactive) Optional computer lab time (each evening of the workshop) Monday: May 6, 1996 Introduction to Supercomputing Parallel Computing Concepts and Hardware C90 and T3D Architecture Overview Parallel Computing Paradigms Tuesday: May 6, 1996 PVM Basics MPI Basics Heterogeneous Computing Westinghouse Tour Wednesday: May 7, 1996 Performance Monitoring Optimization Techniques Practical Considerations Thursday: May 8, 1996 Heterogeneous Scientific Applications Panel Discussion Collaborations/Optional Lab Time ******************************************************************************* PITTSBURGH SUPERCOMPUTING CENTER BIOMEDICAL INITIATIVE SUPERCOMPUTING TECHNIQUES FOR BIOMEDICAL RESEARCHERS May 5-9, 1996 APPLICATION Name: ________________________________________________________________ Affiliation: ________________________________________________________________ Address: ________________________________________________________________ (Business) ________________________________________________________________ ________________________________________________________________ (Home) ________________________________________________________________ Telephone: ____________________________ ______________________________ (Business) (Home) *Social Security Number: _______-_____-_______ Citizenship:___________________ Electronic Mail Address:_______________________________________________________ Status: ___Graduate ___Post-doctoral Fellow ___Faculty ___Other (specify) Please indicate specifically any special housing, transportation or dietary arrangements you will need: ___________________________________________________ How did you learn about this workshop:_________________________________________ REQUIREMENTS: Applicants must submit a completed application form and a cover letter. The letter should describe, in one or two paragraphs, your current research, and how participating in the workshop will enhance this research. Please include a brief statement describing your level of experience with computers and with FORTRAN or C programming language. Faculty members, staff and post-docs should provide a curriculum vitae. Graduate students must have a letter of recommendation from a faculty member. Please return all application materials by April 5, 1996 to: Biomedical Workshop Applications Committee Pittsburgh Supercomputing Center 4400 Fifth Avenue, Room 230C Pittsburgh, PA 15213 For additional information: http://www.psc.edu/biomed/workshops.html Direct inquiries to Nancy Blankenstein, biomed@psc.edu or (412) 268-4960. *Disclosure of Social Security Number is voluntary. PSC does not discriminate on the basis of race, color, religion, sex, age, creed, national or ethnic origin, or handicap. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From amber-request@cgl.ucsf.EDU Wed Jan 3 14:45:00 EST 1996 From: "Marcela Madrid" Date: Wed, 3 Jan 1996 14:22:52 -0500 To: amber@cgl.ucsf.EDU Subject: 96.05.06 Supercomputing Techniques for Biomedical Researchers Biomedical Workshops typically consist of theoretical lectures taught by leaders in the respective scientific discipline, and extensive hands-on computer sessions. During the computer sessions, participants are able to work on the examples provided or on their own experimental data. Attendance is limited to 20 participants to allow one-on-one instruction and encourage scientific interactions and discussions. Application deadlines are six weeks prior to the workshop. Researchers nationwide are invited to apply. The following four workshops will be offered during 1996. For additional information on Biomedical Workshops, please refer to the online material at URL http://www.psc.edu/biomed/workshops.html Supercomputing Techniques for Biomedical Researchers; May 6-10, 1996. The purpose of this workshop is to introduce attendees to the concepts of supercomputing. The main goal is to provide researchers a firm basis from which to analyze their applications for implementation in a supercomputing environment. After a brief introduction to PSC's supercomputing environment, including the architectures of the CRAY C90 and T3E, various vector and massively parallel programming models, their differences and similarities, their strengths and weaknesses will be discussed. Message passing, performance monitoring, optimization techniques, and heterogeneous supercomputing will be introduced with emphasis on practical considerations. Specific real-world biomedical supercomputing applications will be presented to illustrate these concepts. Finally, a panel discussion will attempt to address researchers' individual application questions. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From info@anny.psgvb.com Wed Apr 17 13:09:00 EDT 1996 Date: Wed, 17 Apr 96 09:55:32 -0700 From: info@anny.psgvb.com (Info at Schrodinger Inc.) To: chemistry@infomeister.osc.edu Subject: 96.05.07-09 Schrodinger, Inc. Seminar series, Europe Schrodinger, Inc. announces a seminar series: Recent Advances in Many Body Quantum Mechanics Performance of the PS-GVB ab initio Electronic Structure Program Speakers: Professor William A. Goddard III, Caltech Professor Richard A. Friesner, Columbia Dr. Murco Ringnalda, President, Schrodinger, Inc. Dates and Locations: Tuesday, May 7 : Paris, France Wednesday, May 8 : Frankfurt, Germany Thursday, May 9 : London, England For more information, contact: Paris: Guy Desmarquets, guy@psgvb.com, 33-88-95-6852 Frankfurt: Heinz Hofmann, heinz@psgvb.com, 49-9241-91216 London: Ed Baily, ed@psgvb.com, 44-1823-681006 -- Schrodinger, Inc. / phone 503-299-1150 / fax 503-299-4532 121 SW Morrison, Suite 1212, Portland, OR 97204 / info@psgvb.com [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ejs@iris203.msi.com Fri Apr 12 20:24:00 EDT 1996 Date: Thu, 11 Apr 96 From: tvd@msi.com (Ton van Daelen, Product Manager, SDK) Subject: 96.05.13 C2*SDK Hands-on Workshop (San Diego) Reply-To: seminars@msi.com To: jkl@osc.edu Molecular Simulations Inc. and Silicon Graphics Present The Software Developer's Kit A Toolkit for Integrating Chemistry Applications in a Standard Environment A Hands-On Scientific Workshop Maximize the Value of In-House Chemistry Code If you use or write computational chemistry applications, then you will appreciate the advantages that a standard user interface can provide. Cerius2 and the Software Developer's Kit (C2*SDK) from Molecular Simulations Inc. can help you increase your development efficiency by allowing you to integrate your chemistry application in a user friendly graphical interface. Receive Hands-On C2*SDK Training * Explore how your research group can benefit from easier access to external code developed from academic collaborations using C2*SDK. * See how the visibility of your integrated applications is increased because they "plug-and-play" into any Cerius2 installation. * Learn how to interface your code into a common environment for visualization and data exchange with scientific applications from MSI and third-parties. * Experience how the Software Developer's Kit in Cerius2 is used to develop scientific applications and solve research problems in areas such as polymer science, rational drug design, catalysis, chemical reactions, combinatorial chemistry, and crystal growth. * See Cerius2*SDK demonstrated on the latest Silicon Graphics workstations. Silicon Graphics is the leading manufacturer of high-performance visual and enterprise computing systems. ------------------------------ Seminar Dates ------------------------------ Monday, May 13 San Diego, CA Wednesday, May 15 Chicago, IL Friday, May 17 Parsippany, NJ Monday, May 20 London, England Wednesday, May 22 Paris, France Thursday, May 23 Frankfurt, Germany ------------------------------ Seminar Day ------------------------------ 9:30 a.m. Registration and Coffee 10 a.m. to 3:30 p.m. Seminar and hands-on sessions ------------------------------ How to Register ------------------------------ Fax or e-mail this registration form today. We will fax you a confirmation notice and directions for your workshop. Registration is required, as space is limited. Lunch will be provided. In Europe Fax: Severine Capely Fax: +33 1 69419909 (Paris, France) In the United States Fax: Mike Weitz Fax: (619) 597-9777 (San Diego, CA) __ I am unable to attend, but I would like to receive more information. __ Please register me for this free workshop: Workshop Location (city/date): Name: Title: Company: Address: City: State: Zip: Country: E-mail: Phone: Fax: For more information, visit our web site at http://www.msi.com, e-mail seminars@msi.com, or call Severine Capely at +33 1 694 19908 (Paris), or Mike Weitz at (619) 597-9709 (San Diego, CA). [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Fri Apr 5 05:54:00 EST 1996 Date: Fri, 5 Apr 1996 12:48:17 +0100 To: chemistry@infomeister.osc.edu From: Daniel.Vercauteren@fundp.ac.be (Daniel Vercauteren) Subject: 96.05.13 Fuzzy Sets and Fuzzy Logic in Biosciences The Soci=E9t=E9 Royale de Chimie and Laboratoire de Physico-Chimie Informatique =46acult=E9s Universitaires Notre-Dame de la Paix, Namur propose in the framework of the "Advanced Lectures in Computational Chemistry and Physics" of the Namur SCF Center a series of specialized lectures on AN INTRODUCTION TO FUZZY SETS AND FUZZY LOGIC WITH APPLICATIONS IN THE CHEMICAL BIOSCIENCES By Dr. Gerald Maggiora Pharmacia & Upjohn, Inc. - Computer-Aided Drug Discovery Kalamazoo, Michigan (USA) Auditorium CH1, rue J.Graf=E9, 2 B-5000 Namur Monday, May 13th, 1996, 15h30-18h00 (including coffee break) Introduction - Brief Overview of classical ("crisp") sets - Fuzzy sets - Geometry of fuzzy sets - Continuous Fuzzy sets - Subsethood and similarity of fuzzy sets - Relating crisp and fuzzy sets: alpha-cuts, alpha-level sets and the Decomposition Theorem - Extension Principle: mapping fuzzy sets to fuzzy sets- Linguistic variables - Fuzzy sets as possibility density functions - Fuzzy numbers: interval and fuzzy arithmetic Tuesday, May 14th, 1996, 15h30-18h00 (including coffee break) =46uzzy clustering - Predicting protein structural classes with fuzzy clustering - Classical ("crisp") relations - Fuzzy relations - Composition of fuzzy relations - Binary fuzzy relations on a single set: similarity and fuzzy equivalence relations Wednesday, May 15th, 1996, 15h30-18h00 (including coffee break) Molecular electron densities as fuzzy sets - Representing chemical functional groups as fuzzy sets - Fuzzy associative memories (FAMs) and fuzzy, rule-based function estimation - Example of FAM-based function estimation - Relating FAM-based function estimation and the Extension Principle - Proposal: Application of a FAM-based energy evaluator to the protein folding problem - Summary and conclusions Informations: Prof. D.P.Vercauteren, Dr. L. Leherte Laboratoire de Physico-Chimie Informatique =46acult=E9s Universitaires Notre-Dame de la Paix Rue de Bruxelles, 61 B-5000 NAMUR T=E9l.: +32-81-724534 -- FAX: +32-81-724530 e-mail: vercau,leherte@scf.fundp.ac.be [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ejs@iris203.msi.com Fri Apr 12 20:24:00 EDT 1996 Date: Thu, 11 Apr 96 From: tvd@msi.com (Ton van Daelen, Product Manager, SDK) Subject: 96.05.15 C2*SDK Hands-on Workshop (Chicago) Reply-To: seminars@msi.com To: jkl@osc.edu see: 96.05.13 C2*SDK Hands-on Workshop (San Diego) [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-chemistry@osc.edu Fri Apr 12 16:39:00 EDT 1996 Date: 12 Apr 1996 16:36:50 -0400 From: "posting" Subject: 96.05.15 Gas Chromatography (GC) To: chemistry@osc.edu POSTING: High Performance Liquid Chromatography (HPLC) and Gas Chromatography (GC) Intensive Short Courses Visit the HPLC and GC Web site: http://www.cde.psu.edu/C&I/HPLC.GC.html The Penn State Scanticon Conference Center Hotel State College, Pennsylvania Basic HPLC: May 15-17, 1996 Advanced HPLC: May 18-19, 1996 Basic GC: June 3-5, 1996 Advanced GC: June 6-7, 1996 a continuing and distance education service of The Eberly College of Science at The Pennsylvania State University Presented in a small-group setting with a limited enrollment, these four intensive short courses combine hands-on lab experience, using commercial instruments from leading manufacturers, with lectures presented in an informal atmosphere conducive for asking questions and exchanging ideas. The short courses are designed to meet the needs of: -Industrial chemists, technicians, and managers who want to know more about analytical separation techniques; -Academic faculty and staff members who use chromatography as a research tool; -Graduate and undergraduate students who want practical experience; and -New users who have been limited to following others' methods and experienced users who want to be updated. For More Information To receive a brochure with registration materials, nationwide, call 1-800-PSU-TODAY (1-800-778-8632), or send us an e-mail with your name, address, phone number, fax number, and Internet address to ConferenceInfo1@cde.psu.edu--Please be sure to reference High Performance Liquid Chromatography (HPLC) and Gas Chromatography (GC) Intensive Short Courses in all correspondence. About program content Richard A. Henry Eberly College of Science The Pennsylvania State University 211 Whitmore Lab University Park PA 16802-6101 Phone: (814) 863-0796 E-mail: rxh10@psuvm.psu.edu About registration Roberta Moore, Conference Planner The Pennsylvania State University 219 Penn State Scanticon University Park PA 16802-7002 Phone: (814) 863-5100 Fax: (814) 863-5190 E-mail: ConferenceInfo1@cde.psu.edu For information about all of Penn State's upcoming programs, Visit our Website: http://www.cde.psu.edu [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ejs@iris203.msi.com Fri Apr 12 20:24:00 EDT 1996 Date: Thu, 11 Apr 96 From: tvd@msi.com (Ton van Daelen, Product Manager, SDK) Subject: 96.05.17 C2*SDK Hands-on Workshop (Parsippany, NJ) Reply-To: seminars@msi.com To: jkl@osc.edu see: 96.05.13 C2*SDK Hands-on Workshop (San Diego) [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ejs@iris203.msi.com Fri Apr 12 20:24:00 EDT 1996 Date: Thu, 11 Apr 96 From: tvd@msi.com (Ton van Daelen, Product Manager, SDK) Subject: 96.05.20 C2*SDK Hands-on Workshop (London) Reply-To: seminars@msi.com To: jkl@osc.edu see: 96.05.13 C2*SDK Hands-on Workshop (San Diego) [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From iiv@mmlds1.pha.unc.edu Thu Mar 28 23:27:00 EST 1996 Date: Thu, 28 Mar 1996 23:38:03 -0500 (EST) From: Iosif Vaisman To: CCL Subject: 96.05.21 ACS Course in Molecular Modeling: Methods and Techniques The American Chemical Society Short Course Molecular Modeling: Methods and Techniques Two Sessions: May 21-24, 1996 and August 20-23, 1996 Laboratory for Molecular Graphics and Theoretical Modeling College of Pharmacy, University of Texas at Austin Eleven previous four-day "hands-on" short courses have been offered with over 275 registrants from diverse backgrounds in the chemical, biological, and biomedical fields of research and teaching. Each student will have their own Silicon Graphics workstation and access to desktop computers for the duration of the short course. There will be daily "hands-on" laboratory sessions so YOU can work with state-of-the-art hardware and software. Topics: Molecular Mechanics Calculations, Molecular Mechanics Parameterization, Quantum Mechanics Calculations, Conformational Searching, Drug Design, Pharmacophore Development, 3D Databases, 3D Searching Strategies, and Combinatorial Chemistry Concepts Who Should Attend? Anyone wanting to know more about molecular structure calculations, pharmacophore design, 3D database searching, and structure-function relationships. The course has been designed primarily for experimental scientists in industry or academics with a background in the chemical, biological, and/or biomedical sciences. Software: MM2/MM3, SYBYL, INSIGHT/DISCOVER, QUANTA/CHARMm, SPARTAN, ISIS, CONCORD, CAChe, and more Lecturers J. Phillip Bowen (University of Georgia) Norman L. Allinger (University of Georgia) Dennis Liotta (Emory University) Alex Tropsha (University of North Carolina) Warren Hehre (Wavefunction, Inc.) Bob Pearlman (University of Texas at Austin) Osman Guner (Molecular Design) Call the ACS Education Services/Short Course Office at (800) 227-5558 or (202) 872-4508 or FAX (202) 872-6336 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ejs@iris203.msi.com Fri Apr 12 20:24:00 EDT 1996 Date: Thu, 11 Apr 96 From: tvd@msi.com (Ton van Daelen, Product Manager, SDK) Subject: 96.05.22 C2*SDK Hands-on Workshop (Paris) Reply-To: seminars@msi.com To: jkl@osc.edu see: 96.05.13 C2*SDK Hands-on Workshop (San Diego) [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ejs@iris203.msi.com Fri Apr 12 20:24:00 EDT 1996 Date: Thu, 11 Apr 96 From: tvd@msi.com (Ton van Daelen, Product Manager, SDK) Subject: 96.05.23 C2*SDK Hands-on Workshop (Frankfurt) Reply-To: seminars@msi.com To: jkl@osc.edu see: 96.05.13 C2*SDK Hands-on Workshop (San Diego) [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Wed May 1 19:05:00 EDT 1996 Date: Wed, 1 May 96 15:01:58 PDT From: rickr@scripps.edu (Rick Ross) To: chemistry@osc.edu, neomig@polymer.uakron.edu Subject: 96.05.24 Pittsburgh Molecular Modeling Group Meeting Pittsburgh Molecular Modeling Group Spring 1996 Meeting May 24, 1996 Room 135, Department of Chemistry Chevron Science Center University of Pittsburgh Pittsburgh, PA All Interested Folks Welcome for All or Part Agenda: 9:15-9:45 Informal Discussion 9:45-9:50 Welcome - Dr. Richard B. Ross - PPG Industries, Inc. 9:50-10:25 Prof. Kenneth Jordan (U. of Pitt.) Ab Initio and Force Field Simulations of Water Clusters (with M. Pedulla) 10:25-11:00 Prof. Janet Del Bene (Youngstown St. U.) Tracking Down the Elusive Proton in Hydrogen Bonded Complexes 11:00-11:35 Prof. David Ewing (John Carrol U.) Quantum Chemical Modeling of the Interaction of Perfluorethers with Aluminum Surfaces (with S. Slaby) 11:35-12:45 Lunch Break 12:45-1:20 Prof. Craig Wilcox (U. of Pitt.) Experiments on Polar Group Effects in Binding and Reactivity 1:20-1:55 Mr. Brian Lynton (U. of Pitt.) Synthetic Approaches to the Design of Artificial Receptors 1:55-2:40 Dr. Michael Doyle (Molecular Simulations, Inc.) Molecular Modeling - An Historical Perspective and Future Directions 2:40-3:00 Break 3:00-3:50 Dr. George Famini (U.S. Army Edgewood Research, Development and Engineering Center) Using Molecular Orbital Based Parameters to Predict Properties 3:50-4:30 Dr. Michael Doyle (Molecular Simulations, Inc.) Structure Activity and Atomistic Modeling of Corrosion Inhibitors 4:30-6:00 Informal Discussion/Molecular Modeling Demonstrations Hosted by Professor Kenneth Jordan (U. of Pittsburgh) and Dr. Richard B. Ross (PPG Industries, Inc.) To reserve a seat in advance or for more information send email to Dr. Richard B. Ross at rickr@ppg.scripps.edu or call 412-492-5359. -------This is added Automatically by the Software-------- -- Original Sender Envelope Address: owner-chemistry@osc.edu -- Original Sender From: Address: rickr@scripps.edu CHEMISTRY@ccl.osc.edu: Everybody | CHEMISTRY-REQUEST@ccl.osc.edu: Coordinator MAILSERV@ccl.osc.edu: HELP CHEMISTRY or HELP SEARCH | Gopher: ccl.osc.edu 73 Anon. ftp: ccl.osc.edu | CHEMISTRY-SEARCH@ccl.osc.edu -- archive search Web: http://ccl.osc.edu/chemistry.html [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Tue Dec 5 04:46:00 EST 1995 Message-Id: <9512050929.AA02923@omega.univ-lille1.fr> Date: Tue, 05 Dec 1995 10:32:17 +0100 To: chemistry@infomeister.osc.edu From: vergoten@POP.univ-lille1.fr (Gerard Vergoten) Subject: 96.05.27 NATO-ASI on Biomolecular structure and dynamics "NATO Advanced Study Institute" "BIOMOLECULAR STRUCTURE AND DYNAMICS: RECENT EXPERIMENTAL AND THEORICAL ADVANCES" ASI LOUTRAKI, Greece May 27-June 6,1996 Contact: Professor G. VERGOTEN Address: Universit=E9 des Sciences et Technologies de Lille CRESIMM ( U 279 INSERM ) UFR de Chimie B=E2t C8 - 1er =E9tage 59655 VILLENEUVE D'ASCQ FRANCE FAX : (33) 20 33 72 79 E mail : vergoten@pop.univ-lille1.fr Designated Publisher: KLUWER [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From cpsosa@cray.com Fri Mar 29 15:37:00 EST 1996 From: "Carlos P. Sosa" Date: Fri, 29 Mar 1996 14:37:32 -0600 Subject: 96.05.30 Intro to Gaussian (Spain) To: jkl@osc.edu With the sponsoring of Cray Research, Inc. Spain, Centre de Computacio i Comunicacions de Catalunya (C4) and Universitat de Barcelona announce INTRODUCTION TO GAUSSIAN: THEORY AND PRACTICE Date: May 30 - 31 Location: Centre de Supercomputacio de Catalunya ( CESCA ) Cray Research Spain in conjunction with C4 and Universitat de Barcelona are pleased to sponsor "Introduction to Gaussian: Theory and Practice." This workshop will be held in Barcelona. This beautiful and friendly city lies on the Mediterranean Sea in the north-eastern portion of Spain in a region called Catalonia. The location of the workshop will be at the supercomputing center ( CESCA ) from May 30 to May 31, 1996. The workshop will cover the full range of methods available in the Gaussian package with emphasis on new methods and features which make Gaussian applicable to an ever widening spectrum of questions. The workshop is structured to provide an introduction to electronic structure theory as well as a hands-on review for researchers, students, and scientists in industry. The workshop will have emphasis on performace and utilization of Cray Research, Inc. supercomputers. In addition, practical strategies for doing CASSCF calculations will be presented. Prof. Robb will discuss new CASSCF features along with some practical examples for planning and executing a CASSCF study. The language of the workshop is English. Instructors: Prof. Michael Robb King's College London Dr. Carlos Sosa Cray Research, Inc. Prof. Juan J. Novoa Universitat de Barcelona Dr. Alicia Martinez CESCA Dr. Jose L. Andres Universitat de Girona Tentative Agenda Topics: Introduction to Electronic Structure Theory Building Gaussian Input Decks Simple Model Chemistries SCF Methods (RHF/UHF/ROHF, GVB, MCSCF) Geometry Optimization Techniques Electron Correlation Methods Density Functional Theory Methods Thermochemistry via Model Chemistries Interpretation of Results and Molecular Properties Solvent Effects on Molecular Electronic Structure Gaussian Utilities Gaussian Performance on Cray Research Supercomputers & Estimating Resource Requirements The workshop will run from 9:00 AM to 1:00 PM and from 3:00 PM to 7:00 PM. Tentatively, lectures will run from 9:00 AM to 11:00 AM and 3:00 PM to 5:00 PM and Labs from 11:10 PM to 1:00 PM and from 5:10 to 7:00 PM. There will be 10 minutes recess between lectures. Additional hands-on sessions will be available. Workshop participants will be provided with access to the Cray to complete exercises, experiment and/or conduct short research topics. Each workshop participant will also be provided a copy of the Gaussian 94 User's Reference and a copy of Exploring Chemistry with Electronic Structure Methods. APPLICATION PROCEDURE All applicants must submit the attached application form and a cover letter which briefly (one or two paragraphs) describes your current research and how participating in this workshop will enhance your research. The cover letter should also include one or two sentences indicating your level of experience with computers. Seats are limited (max. 20) and the potential applicants are encouraged to send the application material ASAP. Costs: Workshop registration: Academic - 17000 ptas ( $125.00 U.S. Dollars) Commercial/Private - 25000 ptas ( $200.00 U. S. Dollars ) Students may apply for the 3 scholarships that will be awarded Hotel accomodations: A list of hotel accomodations in the vicinity of the CESCA facility will be made available to all registrants. Room reservations will be the responsibility of each participant. Meals: Meals will be the responsibility of each participant. PLEASE RETURN YOUR APPLICATION MATERIALS TO: cursg94@cesca.es (From where additional information can also be obtained) DEADLINES: Receipt of Registration Materials: May 1, 1996 -------------------------------------------------------------------------- APPLICATION FORM: Name: Affiliation: Address: Telephone: Facsimile: E-Mail Address: Nationality: Passport Number (for noncitizens): Please indicate your Research Standing (check one): Faculty _______ Postdoctorate _______ Graduate Student ______ Undergraduate Student _______ University Research Staff _______ University Non-Research Staff ______ Government _______ Industrial ______ Other ______ Remember to include the cover letter with the additional information. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-mol-diversity@LISTSERV.ARIZONA.EDU Thu Mar 7 07:08:00 EST 1996 Date: Thu, 7 Mar 1996 06:51:37 EST From: Wendy Warr Subject: IBC Conference To: AUTOMATION IN THE DISCOVERY OF PHARMACEUTICALS An IBC Conference May 30-31, Wien Renaissance Hotel, Vienna, Austria May 29 Practical workshop repeated on May 31. Key conference contributions from Boehringer Ingelheim, Process Intelligence Ltd. Glaxo Wellcome, Milestone MLS CombiChem, Tripos/Panlabs, Max-Planck Institut, Robocon, Blutzentrale Linz, Wallac Oy, Evotec Biosystems, Aurora Biosciences. Contact Jessicaa Roberson, IBC Technical Services Ltd., Gilmoora House, 57-61 Mortimer Street, London W1N 8JX, UK. Tel. +44 (0) 171 637 4383, fax +44 (0) 171 631 3214, e- mail jessica_robertson@ibcuklon.ccmail.compuserve.com [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From mwtcc@chem.iupui.edu Fri Feb 2 10:56:34 1996 From: Date: Fri, 2 Feb 1996 15:53:57 GMT Message-Id: <199602021553.PAA25898@nitro.chem.iupui.edu> Subject: 29th Midwest Theoretical Chemistry Conference Announcement To: chemistry@ccl.osc.edu First Announcement 29th Midwest Theoretical Chemistry Conference Indiana University-Purdue University Indianapolis Indianapolis, IN May 30-June 1, 1996 This year the 29th Midwest Theoretical Chemistry Conference will be hosted by the Department of Chemistry at IUPUI (Indiana University Purdue University Indianapolis). The conference covers all areas of theoretical chemistry, and contributions are invited from all researchers, including undergraduate students, graduate students, faculty, postdocs, corporate scientists, and government researchers. The meeting traditionally offers a lively collection of posters presentations and short talks and usually has a good cross section of theoretical topics represented. A feature of this year's meeting is extended poster sessions designed to give ample time to hear these presentations and to discuss work colleagues one-on-one. Information and registration materials are in the mail. Additionally, a WWW site at URL http://www.chem.iupui.edu/mwtcc/ has been set up to provide information, registration materials, maps and other conference-related information. If you have not received information by mail within the next month and cannot access the information on the WWW or if you have other, questions concerning this conference please send email to mwtcc@chem.iupui.edu. Please make your plans now to attend this conference and we look forward to seeing you this May. Clifford E. Dykstra, Chair Don Boyd Raima Larter Kenny Lipkowitz David J. Malik Daniel Robertson -------------------------------------------------------------- This year's conference will be held on the IUPUI campus, a few blocks from downtown Indianapolis. A wine and cheese reception will accompany an extended poster session when the conference begins on Thursday, May 30 at 7:30pm. Contributed talks are scheduled for Friday and Saturday. There will be a banquet on Friday evening. Registration is $20.00 if received by May 6 or $35.00 on-site. Abstracts from students, postdocs, faculty, and corporate/government scientists should be received by May 6, 1996. Please mark you calendars and plan to attend. Further Information, Registration Forms, and Maps are Available Online. Department of Chemistry 402 N. Blackford St., Indianapolis, IN 46202 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Fri Feb 2 04:40:00 EST 1996 Received: by SECS.UCSC.EDU (MX V3.1C) id 26264; Fri, 02 Feb 1996 00:15:15 PST Date: Fri, 02 Feb 1996 00:15:10 PST From: "W. Todd Wipke" To: chemistry@osc.edu Subject: 96.06.?? Summer Undergraduate Research Fellowships (SURF) Said fellowships for 10 week summer research at UC Santa Cruz are available in Chemistry and Biochemistry. Restricted to US citizens or legal residents, must be an undergraduate (Jr or Sr) that has not graduated by June. A theme of all research programs is "molecule design", and a special seminar series for SURF students will focus on this topic during the summer. Deadline is 15 February. For details, send email to "fileserv@secs.ucsc.edu" and in the BODY of the email, put two words: SEND SURF The material will be automatically emailed to you. This program is sponsored by NSF Undergraduate Research Experience grant support. Computational Chemistry is included in this program, please inform potential candidates. -Todd Wipke Molecular Engineering Laboratory Department of Chemistry and Biochemistry University of California Santa Cruz, CA 95064 wipke@secs.ucsc.edu fax 408-459-2935 voice 408-459-2397 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From eising@igc.phys.chem.ethz.ch Wed Jan 10 07:48:00 EST 1996 Date: Wed, 10 Jan 1996 07:11:50 -0500 Message-Id: To: jeanne@tc.cornell.edu From: jeanne@tc.cornell.edu (Jeanne C. Butler) Subject: 96.06.02 SuperComputers for Undergraduates REGISTRATION DEADLINE: FEBRUARY 28, 1996 --------------------------------------------------------- SUPERCOMPUTING PROGRAM FOR UNDERGRADUATE RESEARCH 1996 (SPUR ) June 2 - August 3, 1996 ****************************** ABOUT SPUR ****************************** This program offers undergraduate students the opportunity to pursue a computational science research project while developing skills in the use of high performance computing technologies. Students apply to work on a specific research project under the guidance of a faculty or staff member at Cornell University. The proposed projects explore current research problems in areas such as acoustics, chemistry, social dynamics, earthquake modeling, pollution remediation, and fractals. Several of the projects include a strong visualization component. Successful applicants will attend a nine-week training and research program at Cornell University and will pursue the research projects using the high performance computing resources of the Cornell Theory Center. Students will receive a $2,000 stipend, travel allowance, room (shared dorm room), and partial board (dinner allowance at campus dining facilities). [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-chminf-l@IUBVM.UCS.INDIANA.EDU Fri Jan 12 18:41:00 EST 1996 Date: Fri, 12 Jan 1996 14:53:14 -0800 Sender: From: GUENTER GRETHE Subject: 96.06.02 IV Int. Conf. on Chemical Structures From owner-mol-diversity@LISTSERV.ARIZONA.EDU Wed Mar 13 11:05:00 EST 1996 Date: Wed, 13 Mar 1996 07:43:16 -0800 From: GUENTER GRETHE Subject: 96.06.02 IV Int. Conf. on Chemical Structures To: FOURTH INTERNATIONAL CONFERENCE ON CHEMICAL STRUCTURES June 2 - June 6, 1996 Leeuwenhorst Congress Center Noordwijkerhout, The Netherlands FINAL CALL PROGRAM AND REGISTRATION FORM Sponsors: Chemical Structure Association (CSA) Chemistry-Information-Computer Division of the Society of German Chemists (GDCh) Division of Chemical Information of the American Chemical Society (ACS) New Swiss Chemical Society (NSCS) Royal Netherlands Chemical Society (KNCV) Royal Society of Chemistry, Chemical Information Group (RSC) Organizing Committee: Dr. Guenter Grethe (Conference Chairman) MDL Information Systems, Inc. 14600 Catalina Street San Leandro, CA 94577 USA Tel: (+1) 510 895 1313 Fax: (+1) 510 614 3652 e-mail:guenter@mdli.com Ms. Janet Ash Herengracht 1015 14E 1015BK Amsterdam The Netherlands Tel/ Fax: (+31) 20 6269610 e-mail: ash@euronet.nl Dr. John M. Barnard Barnard Chemical Information Ltd. 46 Uppergate Road Stannington Sheffield S6 6BX United Kingdom Tel: (+44) 114 233 3170 Fax: (+44) 114 234 3415 e-mail:barnard@bci1.demon.co.uk Mr. John E. Blackmore Infonology Limited 3 Second Avenue Nottingham NG7 6JJ United Kingdom Tel: (+44) 115 969 2669 Fax: (+44) 115 969 2669 e-mail: johnb@infonol.demon.co.uk drs. Charles L. Citroen Library, Delft University of Technology P.O. Box 98 2600 MG Delft The Netherlands Tel: (+31) 152 784 748 Fax: (+31) 152 785 706 or +31 152 158 759 e-mail: citroen@library.tudelft.nl Dr. Vincent J. van Geerestein N. V. Organon P.O.Box 20 5340 BH Oss The Netherlands Tel: (+31) 412 661 882 Fax: (+31) 412 662 539 e-mail:v.geerestein@organon.akzonobel.nl Dr. Reiner Luckenbach Beilstein Institut Varrentrappstrasse 40-42 D-60486 Frankfurt Germany Tel: (+49) 69 7917 250 Fax: (+49) 69 7917 511 e-mail:rluckenbach@beilstein.com Dr. Jacques Weber Departement de chimie physique Universite de Geneve 30, quai Ernest Ansermet CH-1211 Geneve 4 Switzerland Tel: (+41) 22 702 6530 Fax: (+41) 22 702 6518 e-mail: weber@sc2a.unige.ch For information about the exhibition contact: Mr. Harry Collier Infonortics Limited Tel: (+44) 1249 814584 Fax.: (+44) 1249 813656 e-mail: 100142.2211@compuserve.com The International Conference on Chemical Structures brings together an international group interested in handling chemical structures and related topics. Participants discuss research and development in the processing, storage, retrieval and use of chemical structures. The conference fosters cooperation among organizations and researchers involved with chemical structures and chemical information. PROGRAM: The conference will open with a keynote address on Sunday afternoon, June 2, and will continue until lunchtime on Thursday, June 6. The main technical program consists of five plenary sessions that include papers listed below. In addition there will be a new-product review session for commercial presentations, an extended poster session, and an exhibition featuring both commercially available software and services and also software from research projects. There will be ample time for informal discussions. The official conference language is English. LOCATION and ACCOMODATIONS: The conference will take place at the Leeuwenhorst Congress Center, Noordwijkerhout, The Netherlands. This is a modern, comprehensive center, which is easily reached from Schiphol airport and readily accessible from major European cities by train or automobile. The Center, near Leiden and approximately equidistant from Amsterdam and Den Haag, is in a quiet rural setting only 2 km from the dunes and 4 km from the beach. There are a number of recreational facilities available, including tennis courts, an indoor swimming pool, and bicycle rentals. Accommodation at the Center includes single and twin-bedded rooms, each with its own shower and toilet, some have a bath. All rooms have telephones. FINAL PROGRAM Sunday, June 2 9:00 - 17:00 Registration 17:00 Opening Session: Keynote Address:" Virtual Molecular Reality on the Internet", Prof. Dr. Juergen Brickmann, Technische Hochschule Darmstadt, Germany 18:00 Open Bar 18:30 Buffet Dinner Monday, June 3 9:00 Opening Remarks: Guenter Grethe Session A: Diversity Analysis John M. Barnard, Presiding 9:15 Introductory Review: John M. Barnard, Barnard Chemical Information Ltd. 9:30 "Algorithmic Classification of Structures by Functional Groups and Ring Systems", W. Douglas Hounshell, MDL Information Systems, Inc. 10:00 "Investigating Molecular Diversity: Evaluating Descriptors and Clustering Methods", Robert D. Brown, Abbott Laboratories 10:30 Break 11:00 "New Techniques for Dissimilarity-Based Compound Selection", John Holliday, University of Sheffield 11:30 "Novel Uses of Graph Eigenvalues: Application to Database Mining and Combinatorial Chemistry", Andrew Rusinko III, Glaxo Wellcome Inc. 12:00 "Optimal Test Series Design in Structure-Activity Relationship Studies", Daniel Domine, CTIS 12:30 "Chemical Structures are Three-Dimensional: The 3D-MoRSE Code" Johann Gasteiger, Universitaet Erlangen 13:00 Lunch 14:00 - 22:00 Exhibits Open New Product Review Session Jacques Weber, Presiding 14:30 "Chemical Fragment Generation and Clustering Softwar", Geoff M. Downs, Barnard Chemical Information Ltd. 14:55 "Solid-Phase Supported REactions Database (SPORE)", Guenter Grethe, MDL Information Systems, Inc. 15:20 "Surfing the Organic Chemistry Hyperdocument with CrossFire plus Reactions", Martin Hicks, Beilstein Informationssysteme 15:45 "Computer Software for Risk Assessment", Nigel Greene,LHASA UK 16:10 "The Accord Component Software Approach", Glen Hopkinson, Synopsis Scientific Systems 16:35 "StrukEd - The Structural Chemistry Interface", Horst Boegel, Universitaet Halle 19:00 -22:00 Poster Session (see below for titles) 19:00 Open Bar and Buffet Dinner Tuesday, June 4 Session B: Combinatorial Chemistry Vincent van Geerestein, Presiding 9:00 "Combinatorial Chemistry and Molecular Diversity: An Overview", Wendy A. Warr, Wendy Warr & Associates 9:30 " CICLOPS - The Ciba Chemical Library Optimization System" Dieter Poppinger, Ciba Ltd. 10:00 "Managing the Combinatorial Explosion", Dennis Smith, MDL Information Systems, Inc. 10:30 Break 11:00 "Investigating Molecular Diversity of Combinatorial Libraries" Mark G. Bures, Abbott Laboratories 11:30 Techniques for Generating Descriptive Fingerprints in Combinatorial Libraries", Geoff M. Downs, Barnard Chemical Information Ltd. Session C: General Papers John Blackmore, Presiding 12:00 "Handling Genericity in Chemical Structures Using the Markush Darc Software", Pierre Benichou, Orbit-Questel 12:30 "GMA: A Generic Match Algorithm for Structural Homomorphism, Isomorphism, Maximal Common Substructure Match and Its Applications", Jun Xu, BIO-RAD Laboratories 13:00 Lunch 14:00 - 17:00 Poster Session (see title below) 14:00 - 22:00 Exhibition Open 17:00 EGM of Chemical Structure Association 18:30 Dinner Wednesday, June 5 Session D: Molecular Modeling and Managing Three-Dimensional Structures Scott Kahn, Presiding 8:45 Introductory Remarks: Scott Kahn, Biosym / Molecular Simulations 9:00 "Similarity Searching in Databases of 3-D Structures Using Molecular Field Information", Peter Willett, University of Sheffield 9:30 "Three-Dimensional Shape-Based Searching of Conformationally Flexible Compounds", Mathew A. Hahn, Biosym / Molecular Simulations 10:00 "Determination of Maximum Common Three-Dimensional Substructures Using a Genetic Algorithm", Markus Wagener, Universitaet Erlangen 10:00 - 12:00 Exhibition Open 10:30 Break 11:00 "The Selectivity Principle and Its Use in Developing Queries for 3D Database Searching", John H. van Drie, The Upjohn Company 11:30 "Fast Ligand Docking from an Infinite 3D Database", Zsolt Zsoldos, University of Leeds 12:00 "Drug Design Using the Minireceptor Concept", Johanna M. Jansen, Uppsala University 12:30 Lunch 13:30 Excursion to Amsterdam 18:00 Sightseeing tour by boat through the canals of Amsterdam 19:30 Reception and Conference Dinner at Grand Hotel, Amsterdam's old Town Hall Thursday, June 6 Session E: Chemical Synthesis Reiner Luckenbach, Presiding 9:00 An Overview: Engelbert Zass, ETH Zuerich 9:15 "Beilstein CrossFire Plus Reactions - A New Reaction Database in Comparison", Engelbert Zass, ETH Zuerich 9:45 "Finding Reactions in a Large Database", Paul E. Blower, Chemical Abstracts Service 10:15 Break (and check-out) 11:00 "Long-Range Strategies in the Lhasa Program: The Quinone Diels Alder Transform", Martin A. Ott, University of Nijmegen 11:30 "Reaction Databases and Synthesis Planning - Combined Application and Synergistic Effects", Rainer Moll, CASAF Gesellschaft f=FCr Computerchemie mbH 12:00 26 "Organic Synthesis Planning: Some Hints From Similarity", Guido Sello, Universita=92 di Milano 12:30 Panel Discussion - Conference Summary 13:00 Closing Remarks: Guenter Grethe 13:15 Lunch Posters P1 "Modelling Synthetic 1,2,4-Trioxanes. Correlation of Structure and Antimalarial Activity", Martin G. Grigorov, University of Geneva P2 "Rapid Quantification of Molecular Diversity For Selective Database Acquisition", Simon Tyrrell, University of Sheffield P3 "Similarity Searching Using Data Fusion Methods", Claire Ginn, University of Sheffield P4 "Evaluation of the EVA Method for Property Predicition and Similarity Searching", David Turner, University of Sheffield P5 "Descriptor Types for Similarity Analyses of Cellular-Uptake of Chemicals", Sonia Ranade, University of Sheffield P6 "The =91Electronic Chemistry Library=92 at the ETH Z=FCrich", Engelbert Zass, ETH Z=FCrich P7 "Electronic and Printed Information Sources for Inorganic and Organometallic Compounds", Engelbert Zass, ETH Z=FCrich P8 "Synthesis and Conformational Analysis of a Macrocyclic Ring System Derived From (R)-2-Amino-Indane-2-Carboxylic Acid", Christian Lehmann, Universit=E9 de Lausanne P9 "Reaction Classification Based on Electronic Features and Utilization of the Results in an Organic Reaction Prediction System SOPHIA", Hiroko Satoh, Toyohashi University of Technology P10 "Research at a Chemical Computer Service Center", Jan H. Noordik, University of Nijmegen P11 "CAESA: Computer-Assisted Estimation of Synthetic Accessibility", Jon C. Baber, University of Leeds P12 "Beyond the Structure Diagram: Recent Advances in the CLiDE Project", Aniko Simon, University of Leeds P13 "The Hierarchical Classification Scheme For Chemical Reactions", Serge S. Tratch, Moscow State University P14 "Chemical Structure Conventions and Searching in the CAS Registry File Via SciFinder", Lisa M. Staggenborg, Chemical Abstracts Service P15 "The IUCLID Database - Collection of Data from the Chemical Industry for Risk Assessment", Ole Norager, European Chemicals Bureau P16 "Determination of Topo-Geometric Equivalence Classes of Atoms", Daniel Cabrol-Bass, University of Nice-Sophia Antipolis P17 "Design and Synthesis of Oligonucleopeptide - A Potential Antisense Reagent", N. V. Sumbatyan, Moscow State University P18 "Some Practical Aspects of Chemical Reaction Information Searches >From Beilstein Databases", Jaroslav Silhanek, Institute of Chemical Technology Prague Technicka P19 "Active-Site Directed 3D Database Searching: Pharmacophore Extraction and Validation of Hits", David E. Clark, Proteus Molecular Design Ltd. P20 "Study on the Prediction of Long-Term Mechanical Behavior of Polymers", Lijing Hu, PANDA (USA) Enterprises, Inc. P21 "SYBIL Line Notation: Full Markush, Combinatorial and Query Specification in a Single Language", Sheila Ash, Tripos, Inc. P22 "Validated =91Molecular Diversity=92 in Library Design", Richard D. Cramer, Tripos, Inc. P23 "Scaffold Identification and Classification For Combinatorial Chemistry and de novo Design", Claude Luttmann, Rh=F4ne-Poulenc Rorer S.A. P24 "Automatic Extraction of Analytical Chemical Information: Results, Implications and Future Applications", Geert J. Postma, Katholieke Universiteit Nijmegen P25 "Graph-Theoretical Design and Experimental Search For Novel Degenerated Rearrangements For Quinoline", Eugene V. Babaev, Moscow State University P26 "A Comparative Study On Structure - Activity Relationship of Phenolic Compounds by Artificial Neural Network and Conventional Discrimination Analysis Methods", Li-Xian Sun, Friedrich Schiller University Jena P27 "Supporting Systematic Structure Elucidation by Mass Spectral Classifiers", Kurt Varmuza, Technical University Vienna P28 "Representation of Chemical Structures in Knowledge Base Systems", Christian Tonnelier, University of Leeds P29 "Finding the Needle in the Haystack - The State of Pharmaceutical Information in the 1990=92s", Tim Miller, Derwent P30 "Systematical Search For New Types of Chemical Interconversions: Combinatorial Models, Generation Algorithms and Enumeration Techniques", Serge S. Tratch, Moscow State University P31 "Analysis of Large Data Bases by Means of a New Nonlinear Neural Mapping Method", James Devillers, CTIS P32 "Polymer Nomenclature and Structure: A Comparison of Systems Used by Chemical Abstracts Service, The International Union of Pure and Applied Chemistry, MDL Information Systems, Inc., and Du Pont - Part I: Regular Single-Strand Organic Polymers, Regular Double-Strand (Ladder and Spiro) Organic Polymers, and Siloxanes", Edward S. Wilks, E.I. Du Pont de Nemours & Co. P33 "Polymer Nomenclature and Structure: A Comparison of Systems Used by Chemical Abstracts Service, The International Union of Pure and Applied Chemistry, MDL Information Systems, Inc., and Du Pont - Part II: Irregular Singl-Strand Organic Polymers - Alternating/Other Periodic; Block; Comb/Graft; Crosslinked; Dendritic; Hyper-Branched/-Crosslinked; Star; and Posttreated Types", Edward S. Wilks, E.I. Du Pont de Nemours & Co. P34 "Visualization of Regional Properties of Hard- and Softness in Molecules", Horst Boegel, University of Halle P35 "Prediction of Sweet Taste of Phenyl-Ureas by Means of Computer Chemistry", Romnald I. Zalewski, University of Economics, Poznan P36 "REACTION: Complex Reaction System Modeling and Prediction", Edward S. Blurock, Johannes Kepler University, Linz P37 "Discovery of New Metabolism Pathways of Prostaglandines Using CAD Enhanced by Common Sense Reasoning", Zolzislaw S. Hippe, University of Technology, Rzeszow P38 "Interoperational Computational Methods From Network Sources - A New Quality of Chemical Information", Wolf-D. Ihlenfeldt, Universit=E4t Erlangen P39 "Exploring a Large Structure Database Using a Ring-Imbedding Index", Alan H. Lipkus, Chemical Abstracts Service P40 "Conformational Analysis of a-Helix Mimetica Drived From (R)- and (S)-2-Amino-tetraline-2-carboxylic Acid", Christian Lehmann, Christian Lehmann, Universit=E9 de Lausanne Registration Name (Dr/Mr/Mrs/Miss/Ms) _______________________________________ Organization___________________________________________________ Address_______________________________________________________ _______________________________________________________ Tel.:___________________________Fax:___________________________ e-mail address:_________________________________________________ =81 Conference Fee (includes registration, proceedings, all meals, excursion, conference dinner) ---- Dfl. 1020 Dfl.______ =81 Companion Fees (includes breakfasts, dinners, excursion, conference dinner) ---- Dfl. 500/per person Dfl.______ Name of Companion(s)__________________________________ ___________________________________ =81 Room Fees (for four nights - Sunday through Thursday) Standard: single / with companion ---- Dfl. 360 / 660 Dfl._______ Large: single / with companion ---- Dfl. 560 / 980 Dfl._______ Extra nights accomodations are available at timely request from the local organizing committee but will have to be paid directly to the Conference Center on departure. You will be invoiced for the amount due or you can fill in the credit card details below =81 American Express =81 VISA =81 MasterCard/Eurocard Your name as it appears on the card_____________________________________ Card Number_____________________________ Expiration Date______________ Signature___________________________________ Date___________________ Registrations should be sent to: Dr. Vincent J. van Geerestein N. V. Organon P. O. Box 20 5340 BH Oss The Netherlands =81 Fax number for registrations : (+31) 412 662 539 --- Dr. Vincent J. van Geerestein [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Mon Jan 22 13:45:00 EST 1996 From: ricart@quimica.urv.es (Josep M. Ricart) Subject: 96.06.02 6th Int.Conf.Theor.Aspects Hetergenous Catalysis To: chemistry@osc.edu Date: Mon, 22 Jan 1996 18:52:39 +0100 (NFT) 6th INTERNATIONAL CONFERENCE ON THEORETICAL ASPECTS OF HETEROGENEOUS CATALYSIS TARRAGONA ,CATALONIA, SPAIN JUNE 2-7, 1996 ------------------------------------------------------------------------- SECOND ANNOUNCEMENT & CALL FOR PAPERS ------------------------------------------------------------------------- IMPORTANT DEADLINES January, 15th, 1996 Submission of Abstracts for papers where oral presentation is requested. February, 15th, 1996 Registration and full board reservation at the conference site. Deadline for registration at the regular fee. March, 15th, 1996 Poster Abstract submission. June, 7th, 1996 Deadline for manuscript submission. ------------------------------------------------------------------------- SCOPE AND BACKGROUND We cordially invite you to participate in the 6th International Conference on Theoretical Aspects of Heterogeneous Catalysis, CAT-96, which will be held 2-7 June 1996 in Tarragona, Spain. CAT-96 follows the five previous bi-annual meetings in Lyon (France), Zakopane (Poland), Berkeley (USA), Crakow (Poland), and Berlin (Germany); it will continue and extend the scientific exchanges established at these meetings. The major focus of CAT-96 will be on theory but there will be several experimental presentations. A key goal of CAT-96 is to enhance existing and to foster new interaction between workers in these two important and complementary aspects of the fundamental science of catalysis. Tarragona was founded by the Romans in about 218 B.C. Many monuments have been well preserved from the time when it was the capital of the Hispania Citerior: praetorium, circus, amphitheatre, aqueduct, forum, walls, etc. Situated on the Mediterraneum coast, Tarragona is an active city of 120,000 inhabitants;it has pleasant avenues, a look-out point over the Mediterranean and an archeological walk round the old city including the Cyclopean Iberian and Roman walls. ------------------------------------------------------------------------------- LOCATION The conference will take place at the "Ciutat de repos i vacances de Tarragona", a vacation resort 200 meters from the wonderful mediterranean beaches of the Catalonian Golden Coast. The resort is on a site of 140,000 m2 (about 300 acres) and is surrounded by gardens and by pine trees. It is located 4.2 Km from Tarragona and can be reached by either bus or taxi. A limited number of rooms for attendees are available at the resort; priority for these rooms will be given to invited lecturers and to people who register early . Tarragona is easily reached by air, rail or car. The closest international airport is at Barcelona, 100 Km from Tarragona. Participants arriving at Barcelona by air can reach Tarragona by train. Trains leave the airport for Barcelona Central station every 30 minutes; from where trains leave almost every hour for the 75 minutes trip to Tarragona. Further information on reaching the conference site will be included in the final announcement which will be sent ONLY to people who have responded to this announcement and have returned their registration form. ------------------------------------------------------------------------------- TENTATIVE SCIENTIFIC PROGRAM The scientific program will include 15 invited lectures of 50 minutes plus 10 minutes discussion, 20 contributed talks of 25 minutes plus 5 minutes discussion and two poster sessions. The schedule has been arranged in this way in order to avoid parallel sessions. People wishing to present oral or poster contributions have to submit an abstract. Those participants requesting oral presentations must submit it before 15 January 1996, while the deadline for poster abstracts is 15 March 1996. Based on the abstracts, the organizing committee will select the papers which will be accepted for oral or for poster presentation. So far 48 requests for contributed lectures have been received. It is clear that many of the requests for oral presentation will have to be accepted as poster contributions. Authors will be informed about the form of their presentations after review by the organizing and local scientific committees. ------------------------------------------------------------------------------- TOPICS The conference will cover both experimental and theoretical aspects related to heterogeneous catalysis; in particular the following topics will be covered: Metal and/or metal oxides in catalytic systems Theoretical concepts and computational methods Reactions on surfaces and clusters Acid-base catalysis Thin films and supported clusters Surface reaction dynamics ------------------------------------------------------------------------------- INVITED LECTURES M. C. Asensio, Instituto de Ciencia de Materiales de Madrid, Spain, & LURE, France. "Electronic and structural determination in situ of interfaces using Synchrotron Radiation: Importance in Heterogeneous Catalysis" P. S. Bagus, University of Groningen, The Netherlands & Universitat de Barcelona, Spain, "Analysis of the interaction of adsorbates with oxide surfaces: ab initio cluster model studies" R. Dovesi, Dipartimento di Chimica Inorganica, Chimica Fisica e Chimica dei Materiali, Universita degli Studi di Torino, Italy, "A comparison of periodic, embedded cluster and cluster results in the study of chemisorption on ionic and covalent oxides" W. A. Goddard III, Materials and Molecular Simulation Center, California Institute of Technology, USA, "Chemical mechanism of catalytic processes from ab initio calculations on clusters and surfaces: Application to selective oxidation by VPO, activation of CH4, and stereoselective Ziegler-Natta polymerization" D. W. Goodman, Department of Chemistry, Texas A&M University, USA "Model Catalytic Studies Using Ultrathin Metal and Metal Oxide Films" O. Gropen, Institute of Mathematical and Physical Science, University of Tromso, Norway, "Methods for calculations of chemisorption of small molecules on heavy metal clusters" M. Grunze, Angewandte Physikaliche Chemie am Physikalisch Chemischen Institut der Universit=E4t Heidelberg, Germany, "Structural Characterization of large organic adsorbates" K. Hermann, Fritz-Haber Instit=FCt der Max Planck Gesellchaft, Germany, "Active sites and reactive chemisorption of molecules at metal and oxide surfaces" D. King, Department of Chemistry, University of Cambridge, United Kingdom, "Mechanistic Control of a biphasic Catalytic Reaction: Ammonia Oxidation on Pt(100)" G. Pacchioni, Dipartimento di Chimica Inorganica, Metallorganica e Analitica, Universita' degli Studi di Milano, Italy, "Quantum Chemistry of supported metal clusters and films on ionic and metallic substrates" F. Ruette, Instituto Venezolano de Investigaciones Cientificas, Venezuela, "Theoretical Modelling of Hydrotreatment Reactions for Oil Components" M. Salmeron, Material Science Division, Lawrence Berkeley Laboratory, USA, "Application of the STM to surface chemistry and catalysis studies" J. Sauer, Max Planck Gesellchaft zur Furderunf der Wissenschaften E.V. Arbeitsgruppe Quantuenchemie und der Humboldt-Universit=E4t, Germany, "Modelling the structure and reactivity of zeolite catalysts with ab initio techniques" H. Sellers, South Dakota State University, USA, "Thermodynamic and ab initio calculations on ion-metal surface interactions" U. Wahlgren, Physikum, University of Stockholm, Sweden, "Model studies of reactions on metal surfaces" ------------------------------------------------------------------------------- CALL FOR PAPERS People who have invited and contributed (oral or poster) presentations at CAT-96 are expected to contribute a paper to the conference proceedings which will be published in a special issue of Journal of Molecular Catalysis. In order to conform to the limits imposed by the journal, authors are requested to limit the size of their papers to less than 20 typed pages for invited presentations and less than 10 pages for contributed presentations. The size limits of the manuscript does not include references and figures. Every effort will made to insure a rapid review of the papers. Although the deadline for manuscript submission is at the conference closure authors are encouraged to submit at their earlier convenience; early submission will speed up the publication of the conference proceedings. Details for manuscript preparation may be found in any issue of Journal of Molecular Catalysis. All participants will receive an issue of the conference proceedings with no extra cost. ------------------------------------------------------------------------------- REGISTRATION FEE The registration fee for active participants will be of 30,000 spanish pts. ($250) if formalized before February 15th 1996 and 50,000 ($400) after this deadline. Conference fee warrants attendance at the scientific sessions, a book of abstracts to be distributed at the conference registration desk, and a free copy of the special issue of the Journal of Molecular Catalysis with the conference proceedings (to be mailed after the conference). It also covers the conference dinner, coffee breaks, excursion and visit to the city. ------------------------------------------------------------------------------- ACCOMMODATION Accommodation at the conference site in fully equipped apartments is available for invited speakers and for about 100 participants. The apartments contain either one or two bedrooms, a living area, a balcony or terrace area and bathroom facilities. Each bedroom contains two single beds but only one participant will normally be assigned to a bedroom. However, there are possibilities for a participant to share a room with a companion or for two participants to share a room; see below. The fee for accommodation at the conference site includes room and full board of three meals, breakfast, lunch and dinner. Conference registration will be on Sunday, 2 June with the sessions beginning on Monday, 3 June and continuing until the conference close at mid-day Friday, 7 June. For the convenience of participants staying at the conference site, it will be possible to arrive on Saturday, 1 June, before lunch and to remain until Saturday, 8 June after breackfast at no extra cost. For those participants who stay at the conference site and who occupy a room to themselves, accommodation and full board for up to 7 days will be 50,000 Pts ($400); the conference fee is an additional 30,000 Pts ($250). Since the number of places is limited they will be assigned on a first come first serve basis. Reservations will be guaranteed only when a check or a bank transfer for the total amount above indicated will be received by the organizers. If the bedroom is shared with an accompanying person or with another conference participant, the cost for room and board for each person will be 40,000 Pts ($325). Reservation for accompanying persons or for participants who wish to share a bedroom must be made at the same time. Those participants wishing to stay downtown Tarragona will need to find their own accommodations. Meal tickets will be available at a cost of 1500 pts for either lunch or dinner. ------------------------------------------------------------------------------- SOCIAL PROGRAMME FOR ACCOMPANYING PERSONS The conference site is walking distance to the beach; weather in June is usually warm and sunbath or swimming in the Mediterranean is a nice possibility. Sport facilities may be used at low cost. Excursions to Tarragona, Barcelona and other interesting locations will be organized daily also at very reasonable prices. ------------------------------------------------------------------------------- GRANTS We plan to have special conditions for a limited number, ~ 30, of Ph. D. students. A formal request accompanied by a recommendation letter from their Ph. D. supervisor and a short curriculum must be addressed to the conference organizers. Students having a conference grant will have free registration and will be accommodated in apartments with three double rooms and sharing the room with another student. The cost of room and board will be 25,000 pts ($200). ------------------------------------------------------------------------------- PAYMENT Payment of the conference fee or for conference registration plus full room and board accommodation (with accompanying person if it is the case) can be made by sending the organizers a check payable to "Universitat de Barcelona - 6th International Conference on Theoretical Aspects of Heterogeneous Catalysis" together with the filled registration form. Participants can also order a bank transfer to "La Caixa" account # 2100-3642-18-2200030511; in this case please send the organizers a copy of the bank transfer, preferably by FAX and, also, the properly filled registration form. Check and bank transfers should be in Spanish Pesetas. For the convenience of participants from outside Europe, checks may be made payable in U.S. $. ------------------------------------------------------------------------------- CONFERENCE COMMITTEE INFORMATION INTERNATIONAL SCIENTIFIC COMMITTEE G. Ertl, Fritz-Haber Institut, Germany D. King, Cambridge University Chemical Laboratory, England R. A. van Santen, Technische Universiteit Eindhoven,The Netherlands H. Sellers, South Dakota State University, USA V. Staemmler, University of Bochum, Germany LOCAL SCIENTIFIC COMMITTEE S. Vic, REPSOL I+D J. L. G. Fierro, Instituto de Catalisis y Petroleoquimica, CSIC, Madrid M. A. Camblor, Instituto de Tecnologia Quimica, CSIC, Valencia J.A. Odriozola, Universidad de Sevilla J. Fernandez-Sanz, Universidad de Sevilla ORGANIZING COMMITTEE P.S. Bagus*, R. Caballol**, J. Casanovas**, A. Clotet**, F. Illas*, A. Povill*, J.M. Ricart**, J. Rubio*, C. Sousa*. *Dept. Quimica Fisica **Dept.Quimica Universitat de Barcelona Universitat Rovira i Virgili C/ Marti i Franques, 1 P. Imperial Tarraco, 1 08028-Barcelona (Spain) 43005- Tarragona (Spain) Phone:34-3-4021229 Phone:34-77-559568 Fax: 34-3-4021231 Fax: 34-77-559563 Conference e-mail: cat96@quimica.urv.es www: http://www.quimica.urv.es/~cat96/cat96.html ------------------------------------------------------------------------------- SPONSORS Universitat Rovira i Virgili. Universitat de Barcelona. Comissionat per a Universitats i Recerca - CIRIT Ministerio de Educacion y Ciencia - DGICYT Asociacion Empresarial Quimica de Tarragona. Societat Catalana de Quimica. Fundacio Catalana per a la Recerca. Grupo Especializado de Catalisis de la Real Sociedad Espanyola de Quimica . REPSOL. HOECHST. DOW. CARBUROS METALICOS. IBM Apple Computer Spain. Col.legi Associacio de Quimics de Catalunya. ------------------------------------------------------------------------------- REGISTRATION FORM If you need a Registration form, please send an email and we will send you a registration form in postscript format. ------------------------------------------------------------------------------- We would like to announce the final program for the "6th International Conference on Theoretical Aspects of Heterogeneous Catalysis", to be held in Tarragona (SPAIN) from 2nd June to 7th June 1996. More information: cat96@quimica.urv.es Web: http://www.quimica.urv.es/~cat96/cat96.html (with abstracts) CAT96 PROGRAM SCHEDULE (PROVISIONAL) Sunday, June 2, 1996 -------------------- 9:00 - 13:00 Registration 13:00 - 15:30 Lunch 15:30 - 19:30 Registration and free time 19:30 - 20:30 Welcome 20:30 - 22:00 Dinner Monday, June 3, 1996 -------------------- Session 1 Chairman: P. S. Bagus 9:00 - 10:00 Conference opening (I0) J. Monge (Madrid, Spain): Heterogeneous catalysis in the oil refining industry: Present and future. 10:00 - 11:00 (I1) W.A. Goddard III(*), F. Faglioni, C. Brandow and C. Kankel (Pasadena, USA): Mechanism of catalytic reactions from ab initio calculations on clusters and surfaces. 11:00 - 11:30 Coffee Session 2 Chairman: J. Sauer 11:30 - 12:30 (I2) U. Wahlgren (Stockholm, Sweden): Model studies of reactions on metal surfaces. 12:30 - 13:00 (C1) G. Blyholder (Fayetteville, USA): Theoretical approach to metal-support interaction on CO/Rh/SiO2. 13:00 - 15:30 Lunch Session 3 Chairman: W. A. Goddard III 15:30 - 16:30 (I3) M. Grunze(*) and A. Pertsin (Heidelberg, Germany): Theoretical and experimental studies of the structure in self-assembling organic adsorbates. 16:30-17:30 (I4) P. S. Bagus (Barcelona, Spain): The electronic structure of oxides and the interaction of oxide surfaces with adsorbates: Analysis of ab initio wave functions. 17:30 - 18:00 Coffee Session 4 Chairman: H. Haber 18:00 - 18:30 (C2) P. Kratzer(*), B. Hammer and J. J. Norskov (Lyngny, Denmark): A theoretical study of CH4 dissociation on pure and gold-alloyed Ni(111) surfaces. 18:30 - 19:00 (C3) M. E. Grillo(*) and M. M. Ramirez de Agudelo (Caracas, Venezuela): Structure and initial interaction of butane and butene isomers in a Pt/H-Mordenite catalyst. 19:00 - 19:30 (C4) I. I. Zakharov(*), I.V. Yudanov and A. N. Startsev (Novosibirsk, Russia): Ab initio study of hydrodesulfurization active centers involving Ni in d6 state. 20:30 - 22:00 Dinner Tuesday, June 4, 1996 --------------------- Session 5 Chairman: D. King 9:00 - 10:00 (I5) D.W. Goodman (Texas, USA): Surface spectroscopic studies of model supported-metal catalysts. 10:00 - 11:00 (I6) P. Paredes-Olivera, E. M. Patrito, H. Sellers(*) and E. Shustorovich (Brookings, USA): Thermodynamic and ab Initio calculations of properties of chemisorbed ions and application to adsorbed sulfur oxide anions. 11:00 - 11:30 Coffee Session 6 Chairman: G. Blyholder 11:30 - 12:00 (C5) P. Sautet(*) and J. F. Paul (Lyon, France): Chemisorption and transformation of hydrocarbons molecules on a Pd(111)surface: a periodic density functional study. 12:00 - 12:30 (C6) M. Witko(*), A. Michalak and K. Hermann (Krakov, Poland): Rehybridization of small hydrocarbon molecules on the Cu(111) surface: ab initio cluster model studies. 12:30 - 13:00 (C7) A. M. Marquez(*) and J. F. Sanz (Sevilla, Spain): Structure of a mononuclear Re catalyst supported on MgO. An ab initio study. 13:00 - 15:30 Lunch Session 7 Chairman: M. Grunze 15:30 - 16:30 (I7) M. Salmeron (Berkeley, USA): Application of the STM to surface chemistry and catalysis studies. 16:30 - 17:00 (C8) K. Jug(*) and G. Geudtner (Hannover, Germany): Comparative studies on the adsorption of small molecules at NaCl and MgO surfaces. 17:00 - 17:30 (C9) H. Yang (Raleigh, USA): Ab initio embedding studies of chemisorption on metal surfaces. 17:30 - 19:30 Poster Session - 1 (P1 - P33) 20:30 - 22:00 Dinner Wednesday June 5, 1996 ---------------------- Session 8 Chairman: D. W. Goodman 9:00 - 10:00 (I8) D. King ( Cambridge, UK): Mechanistic control of a biphasic catalytic reactions: ammonia oxidation on Pt(100). 10:00 - 11:00 (I9) G. Pacchioni (Milano, Italy): Electric field effects in heterogeneous catalysis. 11:00 - 11:30 Coffee Session 9 Chairman: R. Dovesi 11:30 - 12:00 (C10) P. E. Hoggan (Caen, France): Theoretical study of metal oxide catalyst selectivity: hydration versus hydrolysis of e. g. isopropanol and methylbutynol. 12:00 - 12:30 (C11) E. Broclawik (Krakov, Poland): Quantum chemical description of the activation of a hydrocarbon molecule on a metallic active site. 12:30 - 13:00 (C12) H. Sellers and E. Shustorovich(*) (NY, USA): Chemistry of sulfur oxides on transition metal surfaces: BOC-MP analysis. 13:00 - 15:30 Lunch. 15:30 - 19:30 Excursion to Poblet. 20:30 - 22:00 Dinner. Thursday, June 6, 1996 ---------------------- Session 10 Chairman: G. Pacchioni 9:00 - 10:00 (I10) J. Sauer (Berlin, Germany): Interaction of NH3, H2O and CH3OH with broensted sites on zeolite surfaces. Ab initio studies. 10:00 - 11:00 (I11) K. Hermann (Berlin, Germany): Active sites and reactive chemisorption of molecules at metal and oxide surfaces. 11:00 - 11:30 Coffee Session 11 Chairman: O. Gropen 11:30 - 12:00 (C13) J. D. Head (Haway, USA): Are the adsorbate structures on Al surfaces prototypes for catalytic systems? 12:00 - 12:30 (C14) G. M. Zhidomirov(*), A. L. Yakovlev, K. M. Neyman and N. Rosch (Novisibirsk, Russia): Electron-Deficient metal particles in zeolites: A density functional cluster model study. 12:30 - 13:00 (C15) L. G. M. Pettersson(*), M. A. Nygren and M. Nyberg (Stockholm, Sweden) Modelling of chemisorption and reactions on metal oxide surfaces. 13:00 - 15:30 Lunch Session 12 Chairman: U. Wahlgren 15:30 - 16:30 (I12) F. Ruette(*), A. Sierraalta, M. Sanchez and F. Poveda (Caracas, Venezuela): Theoretical simulation of hydrotreatment reactions for oil components. 16:30 - 17:00 (C16) J. Haber(*) and M. Witko (Krakov, Poland): Activation of C-H bond: Quantum chemical studies. 17:00 - 17:30 (C17) P.M. Esteves, C.J.A. Mota and M.A.Chaer Nascimento(*) (Rio de Janeiro, Brazil): Structure and energetics of carbocations adsorbed on zeolites. 17:30 - 19:00 Poster Session - 2 (P34 -P67) 21:00 - ... Conference Dinner Friday, June 7, 1996 -------------------- Session 13 Chairman: K. Hermann 9:00 - 10:00 (I13) R. Dovesi (Torino, Italy): A periodic ab initio approach to chemisorption and its comparison with cluster models. 10:00 - 11:00 (I14) O. Gropen (Tromso, Norway): Methods for calculations of chemisorption of small molecules on heavy metal clusters. 11:00 - 11:30 Coffee Session 14 Chairman: M. Salmeron 11:30 - 12:00 (C18) F. Delbecq(*) and P. Sautet (Lyon, France): Electronic and chemisorptive properties of transition metal alloys: a general trends. 12:00 - 12:30 (C19) A. P. J. Jansen (Eindhoven, The Netherlands): Monte Carlo simulations of oscillations. 12:30 - 13:00 (C20) A. Alvarado (Parsippany, USA): Recent Advances in the application of computational chemistry techniques to industrial catalysis research. 13:00 - 15:30 Lunch Session 15 Chairman: K. Jug 15:30 - 16:30 (I15) M. C. Asensio (Madrid, Spain & Orsay, France): Adsorbate structure determination using Synchrotron Radiation Photoelectron Diffraction. 16:30 - 17:00 (C21) F. Cora(*) and C. R. A. Catlow (London, UK): Supported oxide overlayers: a link between macroscopic and microscopic properties. 17:00 - 17:30 (C22) T. Kluner(*), J. J. Freund, J. Freitag and V. Staemmler (Bochum, Germany): Laser-induced desorption of NO from NiO(100): ab initio- and wave packet calculations. 17:30 - 20:00 Guided visit to Tarragona. 20:00 - 21:00 Concluding remarks and reception at the URV University. 21:30 - Dinner _______________________________________________________________________ [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From GUENTER@mdli.com Wed Sep 6 19:19:00 EDT 1995 Date: Wed, 06 Sep 1995 16:04:04 -0800 (PST) From: GUENTER GRETHE Subject: 96.06.02 4th Int. Conf. Chem. Structures To: chminf-l@iubvm.ucs.indiana.edu, ccl@osc.edu Cc: chemind-l@derwent.co.uk Message-Id: <01HUYMNAI2O2IIS03O@mdli.com> This is reminder that the deadline for submitting abstracts is November 15, 1995. If you intend to present a paper or poster at the conference and have not send in your abstract please use e-mail (guenter@mdli.com) to mail your 200-word abstract to me. Interest is great and abstracts are coming in, don't delay! FOURTH INTERNATIONAL CONFERENCE ON CHEMICAL STRUCTURES Sunday, June 2, through Thursday, June 6, 1996 Leeuwenhorst Congress Center, Noordwijkerhout, The Netherlands Sponsors: Chemical Structure Association (CSA) Chemistry-Information-Computer Division of the Society of German Chemists (GDCh) Division of Chemical Information of the American Chemical Society (ACS) New Swiss Chemical Society (NSCS) Royal Netherlands Chemical Society (KNCV) Royal Society of Chemistry, Chemical Information Group (RSC) The International Conference on Chemical Structures brings together an international group interested in handling chemical structures and related topics. Participants discuss research and development in the processing, storage, retrieval and use of chemical structures. The conference fosters cooperation among organizations and researchers involved with chemical structures and chemical information. Program: The conference will open with a keynote address on Sunday afternoon, June 2, and will continue until lunchtime on Thursday, June 6. The main technical program will be divided into separate plenary sessions, taking place each morning. Each session will start with a review of the subject, given by an invited speaker, followed by a series of related papers; suggested topics are shown elsewhere in this flyer. In addition there will be a new-product review session for commercial presentations, and an extended poster session and exhibition featuring both commercially available software and also software from research projects. These will form an integral part of the conference. The official conference language is English. Location and Accommodation: The conference will take place at the Leeuwenhorst Congress Center, Noordwijkerhout, The Netherlands. This is a modern, comprehensive center, which is easily reached from Schiphol airport and readily accessible from major European cities by train or automobile. The Center, near Leiden and approximately equidistant from Amsterdam and Den Haag, is in a quiet rural setting only 2 km from the dunes and 4 km from the beach. There are a number of recreational facilities available, including tennis courts, an indoor swimming pool, and bicycle rentals. Accommodation at the Center includes single and twin-bedded rooms, each with its own shower and toilet, some have a bath. All rooms have telephones. Registration and Fees: Registration for the entire conference, including full board and four nights lodging, conference dinner, and conference proceedings, is expected to be about Dfl 1450 (currently about $950 U.S., 600 pounds sterling, 1300 DM,or 1080 Swiss Francs). A limited amount of partial student grants will be available. Call for Papers: We invite papers and posters in the areas listed below and in related subject areas. If you would like to submit papers or posters, please send your abstract of maximum 150 words on official ACS Abstract Forms to Guenter Grethe by September 15, 1995. To receive forms for submitting abstracts please check the attached form. Abstracts may be sent by mail (original form), fax or e-mail. The e-mail copy must contain all data required on the original form. Abstracts will be reviewed by a Scientific Review Committee. Once notified of acceptance, you may be asked to prepare a manuscript for the conference proceedings. If you are interested in presenting a new-product review at a special afternoon session you should submit a title and a short summary by December 15, 1995, to Guenter Grethe. For Information: If you are interested in submitting a paper, poster, new-product review, or in exhibiting, please fill out the form in this announcement and return it to Guenter Grethe. For more information about the conference, contact: Dr. John M. Barnard Barnard Chemical Information Ltd. 46 Uppergate Road Stannington Sheffield S6 6BX United Kingdom Tel:44 114 233 3170 Fax:44 114 234 3415 e-mail:barnard@bci1.demon.co.uk Dr. Vincent J. van Geerestein N. V. Organon P.O.Box 20 5340 BH Oss The Netherlands Tel:31 4120 61882 Fax:31 4120 62617 e-mail:v.geerestein@organon.akzonobel.nl Dr. Guenter Grethe MDL Information Systems, Inc. 14600 Catalina Street San Leandro, CA 94577 USA Tel:1 510 895 1313 Fax:1 510 614 3652 e-mail:guenter@mdli.com Dr. Reiner Luckenbach Beilstein Institut Varrentrappstrasse 40-42 D-60486 Frankfurt Germany Tel:49 69 7917 250 Fax:49 69 7917 511 e-mail:rluckenbach@beilstein.com Program Topics: We are seeking papers for the following plenary sessions: Combinatorial chemistry and diversomer technology - manipulation of large libraries of structures and associated data - generic/Markush structures - impact on synthetic methodology - clustering and diversity analysis Techniques for representing and managing large chemical structures - biomacromolecules and polymers Molecular modeling and managing three-dimensional databases - use of modeling in new compound discovery - computational methods - representation and searching of conformationally flexible compounds Chemical synthesis - representation and searching of chemical reactions - prediction of chemical syntheses and reaction products - classification of chemical reactions Posters can be submitted for any of the above and related areas, additionally the following topics can be addressed: - Representation and manipulation of inorganic compounds, including ceramics and composites - Structure-activity and structure-property relationships - Predicting and searching molecular properties - New algorithms for searching chemical structures - Discovering relationships between chemical structures and textual and numeric data - Structure elucidation - Future of chemical information, including electronic publishing and exchange formats Previous conferences were held at the same site in June of 1987, 1990 and 1993. Proceedings of those conferences have been published by Springer Verlag (1988,1993) and in the Journal of Chemical Information and Computer Sciences (1994). Organizing Committee: Dr. Guenter Grethe, Chairman MDL Information Systems, Inc. USA Mrs. Janet E.Ash United Kingdom Dr. John M. Barnard BCI Ltd. United Kingdom Mr. John E. Blackmore Infonology Ltd. United Kingdom drs. Charles L. Citroen Delft University of Technology The Netherlands Dr. Vincent J. van Geerestein B. V. Organon The Netherlands Dr. Reiner Luckenbach Beilstein Institut Germany Dr. Jacques Weber University of Geneva Switzerland ========================================================================= Please mail this part to Guenter Grethe: e-mail guenter@mdli.com ------------------------------------------------------------------------- - I am interested in the Fourth International Conference on Chemical Structures. ____ Please keep me on the mailing list. ____ I would like to present a paper. ____ Please send me an abstract form. ____ I would like to present a poster. ____ Please send me an abstract form. ____ I would like to present a new-product review. ____ I (we) would like to have a stand in the exhibition. Name: _________________________________________________________________ Address: ______________________________________________________________ ______________________________________________________________ ______________________________________________________________ ______________________________________________________________ Telephone Number: _____________________________________________________ Fax Number: ___________________________________________________________ E-mail service and id: ___________________________________________________________ [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-chemistry@osc.edu Fri Apr 12 16:39:00 EDT 1996 Date: 12 Apr 1996 16:36:50 -0400 From: "posting" Subject: 96.06.03 Gas Chromatography (GC) To: chemistry@osc.edu, High Performance Liquid Chromatography (HPLC) and Gas Chromatography (GC) Intensive Short Courses Visit the HPLC and GC Web site: http://www.cde.psu.edu/C&I/HPLC.GC.html The Penn State Scanticon Conference Center Hotel State College, Pennsylvania Basic HPLC: May 15-17, 1996 Advanced HPLC: May 18-19, 1996 Basic GC: June 3-5, 1996 Advanced GC: June 6-7, 1996 a continuing and distance education service of The Eberly College of Science at The Pennsylvania State University Presented in a small-group setting with a limited enrollment, these four intensive short courses combine hands-on lab experience, using commercial instruments from leading manufacturers, with lectures presented in an informal atmosphere conducive for asking questions and exchanging ideas. The short courses are designed to meet the needs of: -Industrial chemists, technicians, and managers who want to know more about analytical separation techniques; -Academic faculty and staff members who use chromatography as a research tool; -Graduate and undergraduate students who want practical experience; and -New users who have been limited to following others' methods and experienced users who want to be updated. For More Information To receive a brochure with registration materials, nationwide, call 1-800-PSU-TODAY (1-800-778-8632), or send us an e-mail with your name, address, phone number, fax number, and Internet address to ConferenceInfo1@cde.psu.edu--Please be sure to reference High Performance Liquid Chromatography (HPLC) and Gas Chromatography (GC) Intensive Short Courses in all correspondence. About program content Richard A. Henry Eberly College of Science The Pennsylvania State University 211 Whitmore Lab University Park PA 16802-6101 Phone: (814) 863-0796 E-mail: rxh10@psuvm.psu.edu About registration Roberta Moore, Conference Planner The Pennsylvania State University 219 Penn State Scanticon University Park PA 16802-7002 Phone: (814) 863-5100 Fax: (814) 863-5190 E-mail: ConferenceInfo1@cde.psu.edu For information about all of Penn State's upcoming programs, Visit our Website: http://www.cde.psu.edu [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From MASONJS@rpr.rpna.com Mon Jun 3 21:24:00 EDT 1996 Date: Mon, 03 Jun 1996 21:17:00 -0400 (EDT) From: "Jonathan S. MASON 610-454-3078" Subject: Delaware Valley Modeling meeting To: CHEMISTRY@ccl.osc.edu ======================================================================== Final Announcement for Upcoming DVM Meeting Title: Practical Applications of Ab Initio Calculations Speakers: Bill Glauser, Schrodinger, Inc. Ken Merz, Pennsylvania Stae University Location: Rhone-Poulenc Rorer Collegeville, PA Date: Tuesday, June 4, 1996 Time: 6:30 PM --------------------------------------------------------------- Directions to Rhone-Poulenc Rorer (Collegeville): >From PA Turnpike (I76 or I276) at King of Prussia/Valley Forge exit (Exit 24 on both I76 and I276; Exit 26B on Schuylkill Expressway) take Route 202 South (towards West Chester) about 1/2 mile to the Route 422 West exit. Take Route 422 West to Collegeville/Phoenixville Exit (after Oaks). At the end of exit ramp, bear Right on Route 29 North. Proceed to next traffic light and turn Right on Arcola Road. RPR entrance is 1/4 mile on Left. After security cabin, follow road (keeping right) to main parking lot - the barn is on the right. __ M. Dominic Ryan (610)-270-6529 SmithKline Beecham Pharmaceuticals Internet: ryanmd@mms.sbphrd.com King of Prussia, PA [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-chemistry@osc.edu Thu May 2 15:02:00 EDT 1996 From: heather@xhost1.tripos.com (Heather Hunter) To: chemistry@osc.edu Subject: 96.06.05 Chemical Discovery On Your PC (Chicago) See annoncement at 96.06.19 Chemical Discovery On Your PC (RedwoodCy) [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From root@iris203.msi.com Wed May 29 22:39:00 EDT 1996 Message-Id: <9605300239.AA03024@iris203.msi.com> Date: Wed, 29 May 96 From: mweitz@msi.com (Mike Weitz, MSI) Subject: 96.06.07 Macromolecular X-ray Crystallography Seminars To: jkl@osc.edu ================================================================== Molecular Simulations Inc. & Silicon Graphics Present Macromolecular X-ray Crystallography From Map to Model For more info see: 96.06.11 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-chemistry@osc.edu Tue May 7 15:20:00 EDT 1996 Date: Tue, 7 May 1996 15:18:36 -0400 (EDT) From: Marcella Madrid To: chemistry@osc.edu Subject: 96.06.09 Sequence Analysis workshops -- PSC NUCLEIC ACID AND PROTEIN SEQUENCE ANALYSIS WORKSHOPS FOR BIOMEDICAL RESEARCHERS PITTSBURGH SUPERCOMPUTING CENTER Biomedical Workshops offered by the Pittsburgh Supercomputing Center typically consist of theoretical lectures taught by leaders in the respective scientific discipline, and extensive hands-on computer sessions. During the computer sessions, participants are able to work on the examples provided or on their own experimental data. Attendance is limited to 20 participants to allow one-on-one instruction and encourage scientific interactions and discussions. Researchers nationwide are invited to apply. For additional information, please refer to http://www.psc.edu/biomed/workshops.html CONTACT INFORMATION: Nancy Blankenstein, Biomedical Program Assistant, (412)268-4960, blankens@psc.edu The following two Sequence Analysis workshops will be offered this summer: *********NUCLEIC ACID AND PROTEIN SEQUENCE ANALYSIS: June 9-14.************** Emphasis will be on alignment of and pattern extraction from multiple sequences. Topics to be discussed include Comparing and aligning sequences Identifying informative patterns in a set of sequences Using extracted informative patterns to identify related sequences. Leaders are: Dr. Gary Churchill, Cornell University; Dr. Michael Gribskov, San Diego Supercomputer Center and Dr. Hugh B. Nicholas Jr., Pittsburgh Supercomputing Center. Financial Information: A limited number of grants to cover travel and/or hotel accommodations are available for U.S. academic participants. ALL PARTICIPANTS ARE REQUIRED TO PAY A $135 REGISTRATION FEE UPON ACCEPTANCE INTO THE WORKSHOP. Complimentary breakfast and lunches will be provided. APPLICATION DEADLINE: May 17, 1996. ********** PITTSBURGH SUPERCOMPUTING CENTER WORKSHOPS FOR BIOMEDICAL RESEARCHERS APPLICATION Workshop I am interested in attending:_______________________________________ Name: ______________________________________________________________ Affiliation: ______________________________________________________________ Address: ______________________________________________________________ (Business) ______________________________________________________________ ______________________________________________________________ (Home) ______________________________________________________________ Telephone: ____________________________ ____________________________ (Business) (Home) *Social Security Number: _______-_____-_______ Citizenship:_________________ Electronic Mail Address:_____________________________________________________ Status: ___Graduate ___Post-doctoral Fellow ___Faculty ___Other (specify) Please indicate specifically any special housing, transportation or dietary arrangements you will need: __________________________________________ How did you learn about this workshop:_______________________________________ REQUIREMENTS: Applicants must submit a completed application form and a cover letter. The letter should describe, in one or two paragraphs, the sequence analysis problems encountered in your research, and how participating in the workshop will enhance this research. Please include a brief statement describing your level of experience with computers. Faculty members, staff and post-docs should provide a curriculum vitae. Graduate students must have a letter of recommendation from a faculty member. Please return all application materials to: Biomedical Workshop Applications Committee Pittsburgh Supercomputing Center 4400 Fifth Avenue, Suite 230C Pittsburgh, PA 15213 Direct inquiries to: Nancy Blankenstein, blankens@psc.edu or 412/268-4960. *Disclosure of Social Security Number is voluntary. PSC does not discriminate on the basis of race, color, religion, sex, age, creed, national or ethnic origin, or handicap. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Thu Jan 18 18:05:00 EST 1996 Date: Thu, 18 Jan 96 14:28:58 EST From: trohals@Picard.ml.wpafb.af.mil (Steven . Trohalaki MLPJ LAI) To: CHEMISTRY@infomeister.osc.edu Subject: 96.06.09 28th CENTRAL REGIONAL ACS Meeting Final Call for Papers for the 28th CENTRAL REGIONAL MEETING ***Chemistry in the 90's and Beyond*** June 9 - 12, 1996 Dayton Convention Center, Dayton, Ohio Chemists, chemical engineers, chemistry students, educators, and interested scientists are cordially invited to attend this meeting and to present papers in any of the featured or general areas listed below. More than twenty Symposia and General Sessions, an Exposition, and Special Events are featured in conjunction with the Dayton Bicentennial. ABSTRACTS DUE JANUARY 31, 1996 FEATURED SYMPOSIA - 200 Years of Chemistry in Dayton - Chemistry in Solution - Electronic and Optical Polymers - Halon Thermochemistry and Kinetics - Industrial Chemistry - Interfacing Chemistry and Toxicology - Materials by Design: Nanohybrids, Self-Assembled Films, and Liquid Crystal Polymers - Materials for Aerospace - Metal-Hydrogen Systems - Modeling of Charge Carriers and Transport in Organic Materials - Molecular Modeling of Polymers - Modern Methodologies in Organic Chemistry - Photochemistry and Photophysics - Pre-College Chemical Education - Structure and Dynamics at Fluid Interfaces - Symposium Honoring D.H. Busch - Technology Transfer in Small Business - Undergraduate Symposium GENERAL SESSIONS - Analytical - Inorganic - Biochemistry - Organic - Computers in Chemistry - Physical - Environmental - Polymer PARTIAL LIST OF INVITED SPEAKERS - D. H. Busch - James E. Mark - Leo Paquette - David Campbell - Paul Marshall - Lawrence Pratt - Harvey J. Clewell, III. - Ronald P. Mason - T. V. Rajanbabu - Emanuel Giannelis - Wayne Mattice - Paul Schoen - Mark Gordon - David R. Mattie - Sherwin Singer - Bernie Kirtman - Doug Neckers - Samuel Stupp - Joe Lichtenhan - Geoffry Ozin - Don Truhlar MAIL ABSTRACTS TO: FAX OR EMAIL TITLES ASAP TO PROF. JOHNSON AT: Prof. David Johnson Department of Chemistry Fax: (513) 229-2635 University of Dayton E-Mail: johnson@udavxb.oca.udayton.edu Dayton, OH 45469-2357 OBTAIN ABSTRACT FORMS FROM ACS: - by calling: 1-800-227-5558 (press 9-4-0) - by writing: American Chemical Society 1155 Sixteenth Street, N.W. Washington, D.C. 20036 - via the World-Wide Web: htpp:January 18, 1996/www.acs.org/memgen/meetings/abrqst.htm OTHER MEETING NOTABLES CAREER DEVELOPMENT AND EMPLOYMENT AIDS - Regional Employment Clearing House - Workshops by ACS Career Services - Younger Chemists Committee Career Development Programs SPECIAL EVENTS - Banquet with keynote address by Shuttle Astronaut and Materials Scientist Captain Cady Coleman - Sci-Mix & Evening with Exhibitors - Unveiling of Thomas Midgley Exhibit - ACS Program: Science with a Scientist TOURIST ATTRACTIONS - US Air Force Museum and Imax Theater - Carillon Park Historic Buildings - Oregon District & Courthouse Square - Fort Ancient Indian Mounds - Kings Island Amusement Park EXPOSITION A scientific and educational exposition of equipment, instruments, and publications will be held concurrently with the meeting. Manufacturers, distributors, and publishers wishing to exhibit should contact the exhibits chairman: Dr. Tom Cooper WL/MLPJ, Builing 651 Voice: (513) 255-4555 x-3155 3005 P Street, Suite 1 FAX: (513) 255-1128 WPAFB, OH 45433-7702 e-mail: coopertm@ml.wpafb.af.mil PROGRAM CO-CHAIRS: Prof. David Johnson Dr. Ruth Pachter Department of Chemistry WL/MLPJ, Bldg 651 University of Dayton 3005 P St., Suite 1 Dayton, OH 45469-2357 Wright-Patterson AFB, OH 45433-7702 Voice: (513) 229-2947 Voice: (513) 255-6671 x3158 FAX: (513) 229-2635 FAX: (513) 255-3717 johnson@udavxb.oca.udayton.edu pachterr@ml.wpafb.af.mil [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] Buffers Files Tools Edit Search Help From root@iris203.msi.com Wed May 29 22:39:00 EDT 1996 Message-Id: <9605300239.AA03024@iris203.msi.com> Date: Wed, 29 May 96 From: mweitz@msi.com (Mike Weitz, MSI) Subject: 96.06.11 Macromolecular X-ray Crystallography Seminars To: jkl@osc.edu ================================================================== Molecular Simulations Inc. & Silicon Graphics Present Macromolecular X-ray Crystallography From Map to Model For more info see: 96.06.11 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Thu Mar 28 05:33:00 EST 1996 From: ricart@quimica.urv.es (Josep M. Ricart) Subject: 96.06.10 LARGE SCALE COMPUTATIONS IN CHEMISTRY To: chemistry@osc.edu (Computational Chemistry) Date: Thu, 28 Mar 1996 09:56:54 +0100 (NFT) "LARGE SCALE COMPUTATIONS IN CHEMISTRY: APPLICATIONS TO MATERIAL SCIENCE" 10, 11 and 12 June 1996 Department of Physical Chemistry University of Barcelona Barcelona, Spain The organizing committee of the "6TH INTERNATIONAL CONFERENCE ON THE THEORETICAL ASPECTS OF HETEROGENOUS CATALYSIS", CAT-96, is pleased to announce the above workshop as a satellite of CAT-96. The workshop is organized by the Department of Physical Chemistry of the University of Barcelona and the Department of Chemistry of the Rovira i Virgili University and it is possible thanks to the help of the "Centre de Supercomputacio de Catalunya" (CESCA). The workshop will be held at the Physics Faculty of the University of Barcelona from Monday to Wednesday, June 10-12 1996, immediately following the CAT-96 Tarragona meeting on June 2 to 7. The workshop is addressed to graduate students with a background in quantum chemistry, condensed matter physics, or other areas related to material science. The sessions will consist of a series of talks of about 50 or 20 minutes followed by an open discussion of about 10 minutes. Active participation of the students is highly encouraged. The schedule program for the three days workshop is the following: Monday, 10 0.- Introduction 9:00 P. S. Bagus, University of Barcelona 1.- Theoretical Approaches 9:30 E. J. Baerends, Free University of Amsterdam "An Introduction to DFT" 10:30 Coffee Break 11:00 R. Dovesi, University of Torino "Introduction to Ab Initio Methods for Periodic Systems" 12:00 O. Gropen, University of Tromso "Introduction to Relativistic Quantum Chemistry" 13:00 Lunch 15:00 U. Wahlgren, University of Stockholm "Comparison of DFT and Ab Initio Methods" 16:00 P. S. Bagus, University of Barcelona "New Techniques for Wave Function Analysis" Tuesday, 11 2.- Computational Tools For Large Scale Calculations 9:00 J. Rubio, University of Barcelona "Use of Pseudopotentials" 9:30 A. Marquez, University of Sevilla "Parallel Computation in Chemistry" 10:30 Coffee Break 11:00 R. Dovesi, University of Torino "The Crystal Program For Extended Systems: Hartree-Fock and DFT Schemes with Local Basis Sets" 3.- Visualization Programs 12:00 K. Hermann, Fritz-Haber Institute "Using BALSAC to Build and Analyze Surfaces and Molecules" 13:00 Lunch 15:00 A. Marquez, University of Sevilla "KGNGRAF" 4.- Applications 16:00 K. Hermann, Fritz-Haber Institute "Adsorbate Binding and Reactions at Surfaces" 17:00 Demonstration of BALSAC and KGNGRAF Wednesday, 12 9:00 P. S. Bagus, University of Barcelona "Cluster Models for Surfaces and Solids" 10:00 E. J. Baerends, Free University of Amsterdam "Applications of DFT to Surfaces" 11:00 Coffee Break 11:30 F. Illas, University of Barcelona "Magnetic Coupling in Ionic Solids" 12:00 J. M. Ricart, University of Tarragona "Chemisorption on Oxide Surfaces" 12:30 U. Wahlgren, University of Stockholm "Transition Metal Surfaces" 5.- Summary 13:30 Round Table Registration Information There will be no registration fee. The number of students at the workshop will be limited to about 60 people. Participants have to look for its own accommodation but you can contact us if help and/or advice is needed. Different options for the meals are available in the University campus. Please send this form by fax, mail or e-mail to the following address, Carmen Sousa Departament de Quimica Fisica Universitat de Barcelona Marti i Franques 1 08028 Barcelona (Spain) Phone: 34-3-4021229 Fax: 34-3-4021231 E-mail: carme@hal6000.qf.ub.es Complete in block capitals Last Name: First Name: Position: Organization: Address: City and Postal Code: Country: Phone: Fax: E-mail: ---------------------------------------- [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From morokuma@euch4e.chem.emory.edu Sat Feb 3 14:05:27 1996 Subject: 96.06.10 Emory U. Undergrad Computational Chem. To: chemistry@infomeister.osc.edu Date: Sat, 3 Feb 1996 14:05:19 -0500 (EST) EMORY UNIVERSITY UNDERGRADUATE SUMMER RESEARCH FELLOWSHIP PROGRAM In Computational Chemistry & Physics June 10, 1996-August 16, 1996 Cherry L. Emerson Center For Scientific Computation EMORY UNIVERSITY OBJECTIVE Provide intensive research training in computational chemistry/physics including electronic structures, molecular dynamics and modeling; gain experience using an IBM SP2 supercomputer and IBM RS6000 workstations; all of which, will enhance the student's career development in computational chemistry and physics. Fellows will pursue individual research projects under the direction of faculty members associated with the Center. Lectures, seminars by faculty, and student seminars will supplement the research program. QUALIFICATIONS Completion of junior undergraduate year with a major in chemistry or physics. Criteria used in determining fellowship will include college grades, relevant experience and interest, and letters of recommendation from faculty members. APPLICATION DEADLINE March 31, 1996 STIPEND $3500/10 week program. Up to $300 towards travel expenses is available upon request. HOUSING Double room occupancy is available for approx. $15/night and would be deducted from stipend. To Apply Please Contact: Professor Keiji Morokuma, Director Cherry L. Emerson Center for Scientific Computation Emory University 1515 Pierce Drive Atlanta, Georgia 30322 Phone: (404) 727-2380 Fax: (404) 727-6586 E-mail: CLEC@.euch3g.chem.emory.edu WWW: http://www.chem.emory.edu./summergrad.html Emory University is an equal opportunity/affirmative action employer [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From root@iris203.msi.com Wed May 29 22:39:00 EDT 1996 Message-Id: <9605300239.AA03024@iris203.msi.com> Date: Wed, 29 May 96 From: mweitz@msi.com (Mike Weitz, MSI) Subject: 96.06.11 Macromolecular X-ray Crystallography Seminars Reply-To: seminars@msi.com ================================================================== Molecular Simulations Inc. & Silicon Graphics Present Macromolecular X-ray Crystallography From Map to Model A Worldwide Scientific Seminar Series Accelerate the Structure Determination Process Are delays in structure determination becoming the bottleneck in your research efforts? Crystallographers are under constant pressure to produce rapid results. Macromolecular crystallography software from Molecular Simulations Inc. can help you increase your productivity by providing comprehensive, integrated software tools to bring you from initial map to final model. Technology for Protein Crystallography * See first hand how MSI's Xsight provides the macromolecular crystallographer with a fast, efficient environment in which to perform many of the difficult and tedious tasks associated with macromolecular structure elucidation. * Learn how X-BUILD and X-AUTOFIT can help you speed up the fitting of your electron density maps, and how X-LIGAND can help you automatically fit ligands into maps. * Hear about new developments and applications in your field from MSI's key collaborators. * See MSI's X-ray crystallography software demonstrated on the latest Silicon Graphics workstations. Silicon Graphics Inc. is the leading manufacturer of high-performance visual and enterprise computing systems. Guest Speakers: Professor Wayne Hendrickson, Columbia University (New Jersey site only) "Analysis of Macromolecular Structure from Multi-wavelength Anomalous Diffraction (MAD) Data" Dr. Duncan McRee, Scripps Research Institute (CA sites only) "Density Modification Methods - Clean Up Your MIR" Professor Rod Hubbard, York University (All sites) "Towards Automation of Fitting Electron Density Maps" ------------------------------- Seminar Dates ------------------------------- June 7 Somerset, NJ June 10 San Diego, CA June 11 San Francisco, CA --------------------------------------------------- How to Register or Receive More Information --------------------------------------------------- Complete and fax this registration form today or email to seminars@msi.com. We will fax you a confirmation notice and directions for your seminar. Registration is required, as space is limited. Fax to: Mike Weitz, Molecular Simulations Inc., 619-597-9777 (San Diego, CA) __ I am unable to attend, but I would like to receive more information. __ Please register me for this free seminar. Location (city/date): Name: Title: Company: Address: City: State: Zip: Country: E-mail: Phone: Fax (must provide to receive confirmation): For more information visit our web site at http://www.msi.com, e-mail at seminars@msi.com, or call Mike Weitz at 619-597-9709. ****************** [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-chemistry@osc.edu Thu May 2 15:02:00 EDT 1996 From: heather@xhost1.tripos.com (Heather Hunter) To: chemistry@osc.edu Subject: 96.06.11 Chemical Discovery On Your PC (Boston) See annoncement at 96.06.19 Chemical Discovery On Your PC (RedwoodCy) [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From states@ibc.WUStL.EDU Thu Dec 7 17:43:56 1995 Message-Id: <30C76E28.30B@ibc.wustl.edu> Date: Thu, 07 Dec 1995 16:43:52 -0600 From: "David J. States" Organization: Institute for Biomedical Computing To: chemistry@infomeister.osc.edu Cc: states@ibc.wustl.edu Subject: 96.06.12 Intelligent Systems for Molecular Biology '96 The Fourth International Conference on Computational Biology Intelligent Systems for Molecular Biology '96 June 12-15, 1996 Washington University, St. Louis, Missouri, USA http://ibc.wustl.edu/ismb96 Call For Papers An electronic mailing list can be joined by sending a message to ismb96@ibc.wustl.edu with the word "subscribe" as the body of the message. Key Dates Meeting: June 12-15, 1996 Paper Submissions Papers due: Feb 1, 1996 Replies to authors: Mar 15, 1996 Revised papers due: Apr 1, 1996 Open Poster Submissions Abstracts due: Apr 1, 1996 Tutorial Proposals Full proposals due: March 18, 1996 Replies to authors: April 1, 1996 Draft handouts due: April 15, 1996 Final handouts due: May 13, 1996 Tutorials presented: June 12, 1996 The purpose of the ISMB conference is to disseminate the latest developments in computational molecular biology and biophysics and to stimulate new work on the application of intelligent computational systems to problems in molecular biology. ISMB is a multidisciplinary conference bringing together scientists from computer science, mathematics, statistics, and molecular biology. Its scope extends to any computational method or system supporting a biological task that is algorithmically, cognitively, or conceptually challenging, involves a synthesis of heterogeneous information, or exhibits the emergent properties of an "intelligent system." From a computational perspective, areas of interest include adaptive systems, intelligent experimental control, data modeling, machine learning, artificial intelligence, combinatorics, stochastic optimization, string and graph algorithms, linguistic methods, and parallel computer technologies. Biological areas of interest include molecular structure, genomics, molecular sequence analysis, evolution and phylogenetics, adaptive experimental systems, and molecular biology. Emphasis is placed on the validation of methods using real data sets and on practical application in the biological sciences. The ISMB conference has attracted a large and enthusiastic audience comprising scientists involved in application areas such as artificial intelligence, structural biology, DNA, RNA and protein sequence analysis and structure prediction, genome mapping, gene identification, molecular biology data and knowledge bases, and the modeling of biochemical processes. We are continuing the tradition of soliciting original papers, which will be rigorously refereed and published (by AAAI Press and the MIT Press) in proceedings available at the conference. The conference proceedings are indexed in the Medline database. The previous ISMB meetings were 1993: National Library of Medicine, USA 1994: Stanford University, USA 1995: Cambridge University, UK The four-day conference will feature introductory and advanced tutorials on June 12th and presentations of original refereed papers, posters, and invited talks (June 13-15). There will be special sessions at the conference on "Whole Genomes: Challenges and Implications," and on the "Interconnection of Molecular Biology Databases (MIMBD)." A test suite of raw data will be set aside to evaluate base-calling and gene-finding programs. A job fair and a vendor fair are also being organized. Organizing committee David States (states@ibc.wustl.edu) Terry Gaasterland (gaasterl@mcs.anl.gov) Randall Smith (rsmith@imgen.bcm.tmc.edu) Keynote Speakers Robert Waterston, Washington Univ., St. Louis David Haussler, Univ. of California, Santa Cruz Russell Doolittle, Univ. of California, San Diego Chris Sander, EMBL, Heidelberg Contact address ISMB '96 Institute for Biomedical Computing Washington University School of Medicine 700 South Euclid Avenue St. Louis, MO 63110-1012 USA Phone: (314) 362-2134 FAX: (314) 362-0234 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-chemistry@osc.edu Thu May 2 15:02:00 EDT 1996 From: heather@xhost1.tripos.com (Heather Hunter) To: chemistry@osc.edu Subject: 96.06.12 Chemical Discovery On Your PC (Somerset, NJ) See annoncement at 96.06.19 Chemical Discovery On Your PC (RedwoodCy) [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From huang@mazda.wavefun.com Wed Apr 10 21:37:00 EDT 1996 From: "Wayne Huang" Message-Id: <9604101723.ZM8150@mazda.wavefun.com> Date: Wed, 10 Apr 1996 17:23:47 -0700 Reply-To: huang@wavefun.com To: CHEMISTRY@infomeister.osc.edu, sparlist@mazda.wavefun.com Subject: 96.06.12 Computational Chemistry Workshops Hello all, Workshop time again! We are continuing to offer three-day intensive Computational Chemistry Workshops to our chemistry community. Due to the popular demand on June workshop, I have scheduled a second workshop in June (June 26-28), in addition to the one in June 12-14. Drop me a line at workshop@wavefun.com for a complete brochure. Meanwhile, happy computing! --Wayne Attachment is the information on the workshop and course materials. The complete brochure can be sent via fax/mail upon request. ====================================================================== ------------------------------------ | COMPUTATIONAL CHEMISTRY WORKSHOP | ------------------------------------ Intensive 3-day workshops focus on application of modern electronic structure methods to chemistry. Lectures will describe underlying theory, assess performance of modern electronic structure methods, outline practical strategies for doing calculations, and illustrate results of applications to diverse chemical problems. Laboratories provide hands-on experience using a wide selection experiments, as well as ample time to explore your own chemistry. Visualization and animation will also be presented for both educational demonstration and research presentation. Here are the summary of workshop information: _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ _/ _/ _/ COMPUTATIONAL CHEMSITRY WORKSHOPS _/ _/ _/ _/ Format: 3-day intensive workshop on electronic structure _/ _/ methods and applications, and hands-on molecular _/ _/ modeling laboratory on individual workstations. _/ _/ It will provide: _/ _/ _/ _/ o Concise summary of modern electronic structure _/ _/ methods _/ _/ o Assessment of range and performance of their _/ _/ applications _/ _/ o Hands-on experience in molecular modeling _/ _/ o Graphical Analysis of results _/ _/ o Visualization and animation of structures and _/ _/ reactions _/ _/ _/ _/ Schedule: June Workshop (1): June 12-14, 1996 _/ _/ June Workshop (2): June 26-28, 1996 _/ _/ September Workshop: September 4-6, 1996 _/ _/ November Workshop: November 6-8, 1996 _/ _/ _/ _/ Instructors: Lecture Section - Dr. Warren Hehre _/ _/ Lab Section - Dr. Wayne Huang _/ _/ _/ _/ Location: Wavefunction, Inc. Irvine, California, USA _/ _/ _/ _/ Fee: $1000 (50% off for academics, $500), which _/ _/ includes course registration, five computational _/ _/ textbooks and one animated CD-ROM, all breakfasts _/ _/ and lunches. _/ _/ _/ _/ Textbooks: o "Chemistry with Computation", Warren Hehre & _/ _/ Wayne Huang, 1995. _/ _/ _/ _/ o "A Laboratory Book of Computational Organic _/ _/ Chemistry", Warren Hehere, Alan Shusterman & _/ _/ Wayne Huang, 1996. _/ _/ _/ _/ o "Experiments in Computational Organic Chemistry"_/ _/ Warren Hehre, Lonnie Burke, Alan Shusterman and _/ _/ William Pietro, 1993. _/ _/ _/ _/ o "A Short Course in Modern Electronic Structure _/ _/ Methods", Warren Hehre, 1995. _/ _/ _/ _/ o Educational CD-ROM "SpartanLive - Visualization _/ _/ of Chemical Structures and Reactions", Tom Hehre_/ _/ Lonnie Burke, Wayne Huang & Warren Hehre, 1995. _/ _/ _/ _/ o "Practical Strategies for Electronic Structure _/ _/ Calculations", Warren Hehre, 1995. _/ _/ _/ _/ Information: Workshop WWW: http://www.wavefun.com/workshop.html_/ _/ or contact Wayne Huang for further information _/ _/ including detailed brochure and course curriculum._/ _/ Tel: (714)955-2120 Fax: (714)955-2118 _/ _/ E-mail: workshop@wavefun.com _/ _/ _/ _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-chemistry@osc.edu Fri May 10 06:46:00 EDT 1996 From: "modesto" Message-Id: <9605101235.ZM1014@luz.bq.ub.es> Date: Fri, 10 May 1996 12:35:09 -0700 To: chemistry@osc.edu Subject: 96.06.16 Molecular Modeling of Solvation in Biochem. Systems INTERNATIONAL WORKSHOP MOLECULAR MODELING OF SOLVATION IN BIOCHEMICAL SYSTEMS Barcelona, 16-18 June 1996 *************************************************************************** *************************************************************************** The workshop will be held in Barcelona from the 16th-18th of June. The workshop is sponsored by the Catalonian Network of Theoretical Chemists, with the support of the Catalonian Network of Molecular Modelers and the University of Barcelona (among others). The congress is dedicated to Prof. Joan Bertran on his 65th birthday. You will find enclosed the second draft of the scientific programme, and additional information on the workshop. Our aim is to have an informal, relaxed atmosphere in order to facilitate the scientific discussion. Indeed, you can also take this opportunity to enjoy Barcelona, which has many attractive places which you might choose to visit. *************************************************************************** *************************************************************************** ORGANIZING COMMITTEE Dr. Modesto Orozco Dept. Bioquimica i Biologia Molecular Fac. Quimica, Univ. Barcelona Marti i Franques 1, 08028 Barcelona Phone: + 34 3 402 1719 FAX: + 34 3 402 1219 e-mail: modesto@luz.bq.ub.es Dr. F.J. Luque Dept. Farmacia, Unitat Fisicoquimica Fac. Farmacia, Univ. Barcelona Av. Diagonal s/n, 08028 Barcelona Phone: + 34 3 402 4556 FAX: + 34 3 402 1886 e-mail: javier@far1.far.ub.es Dr. J. J. Perez Dept. Enginyeria Quimica Escola Tecnica Superior Enginyers Industrials, Univ. Politecnica de Catalunya Av. Diagonal 647, 08028 Barcelona Phone: + 34 3 401 6679 FAX: + 34 3 401 6600 e-mail: upceqt01@ebcesca.es SCIENTIFIC PROGRAMME SUNDAY, June 16. 18:00 Welcome 18:15 Opening Lecture Prof. J. Bertran "Some fundamental questions on the role of solvent in chemical reactions" MONDAY, June 17. 9:00 Prof. J. Gao "Solvent effects in organic chemistry from combined QM/MM simulations" 10:00 Prof. K. Merz "Enzyme solvation of small molecules" 11:00 Coffee-Break 11:30 Prof. M. F. Ruiz Lopez "Hybrid QM-MM methods in the study of chemical and biochemical reactive processes in solution" 12:30 Prof. J. L. Rivail "Hybrid QM-CM treatment of Part of Large Covalent Systems: The local self consistent field approach" 13:30 Lunch 15:30 Prof. F. J. Luque "New semi-classical approaches for the description of solvent effects" 16:30 Dr. A. Klamt "COSMO-RS. A novel view of continuum solvation. Overcoming the severe limitations of the dielectric approximation" 17:30 Coffee-Break 18:00 Prof. J. L. Pascual Ahuir "Molecular Surface and Hydrophobicity" TUESDAY, June 18. 9:00 Prof. J. Tomasi "Electric response properties induced upon solvation" 10:00 Prof. C. J. Cramer "The evolution of SMx models: algorithms and applications" 11:00 Coffee-Break 11:30 Prof. F. J. Olivares del Valle "ASEP: a new approximation for the study of solvent effects on the electronic properties of solutes" 12:30 Lunch 15:00 Prof. M. Orozco "The effect of solvent in molecular recognition of biochemical systems" 16:00 Dr. J. Tirado-Rives "Simulation Studies of the Effect of Temperature and Urea on the Solvation of Proteins during Unfolding" 17:00 Coffee-Break 17:30 Prof. J. A. Padro "Molecular dynamics simulations of ions in solution" 18:30 Closing remarks LOCATION Sessions will be done at the "Aula Capilla" in the "Escola Tecnica Superior d'Enginyers Industrials" on the University Campus of Barcelona (Av. Diagonal 647). LANGUAGE The conference language is English. No translation services are available. ACCOMODATION (Non-speakers) Participans are expected to arrange their accomodation. Few hotels with reduced fares which are close to conference room are listed below, but many other hotels exist near the university area. Participans shoud contact directy to the hotel. 1) Hotel Rallye (***) Av. Travesera de les Corts,150 08028 Les Corts (Barcelona) Phone: + 34 3 339 90 50 Fax: + 34 3 411 07 90 Orientate Price: 11.500 pesetas/day 2) Hotel Alguer (**) Pasage Pedro Rodriguez 20 08028 Les Corts (Barcelona) Phone: + 34 3 334 60 50 Fax: + 34 3 333 83 65 Orientate Price: 6000 pesetas/day 3) Col.logis Majors Penyafort-Montserrat-Llull Avinguda Diagonal,643 08028 Les Corts (Barcelona) Phone: + 34 3 330 87 11 Fax: + 34 3 330 87 11 Orientate Price: 5000 pesetas/day FARE Non speakers participans are request to pay 12.000 spanish pesetas (6.000 pesetas for participians under 30) to help us to cover the workshop expenses. Payment: Bank draft payable in Spain (spanish pesetas) made out to "Workshop on molecular solvation-Universitat de Barcelona" Company or personal checks will not be accepted WEATHER Just perfect: warm-hot, sunny and calm. You will be able to take a bath or swim in the "Mare Nostrum". Don't forget your sunglasses. SPONSORS The Organizing Committee acknowledges financial support from: Catalonian Network of Theoretical Chemists Catalonian Network of Molecular Modeling Universitat de Barcelona Universitat Politecnica de Catalunya MAILING ADDRESS Dr. Modesto Orozco Departament de Bioquimica i Biologia Molecular Facultat de Quimica Universitat de Barcelona Marti i Franques 1 Barcelona 08028 Spain REGISTRATION Fill the attached form, and return it by E-mail. It will be effective when the payment arrives ________________________________________________________________________________ ________________________________________________________________________________ Please complete in BLOCK CAPITALS: ********************************************************************* Last Name: First Name: Position: Organization: Address: City and Postal Code: Country: Phone: Fax: e-mail: ****************************************************************** [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Mon Jan 8 17:14:00 EST 1996 Date: Mon, 8 Jan 1996 14:52:03 -0500 From: Daniel Ripoll To: chemistry@infomeister.osc.edu Subject: 96.06.17 Symposium on Protein Folding International Symposium on THEORETICAL AND EXPERIMENTAL ASPECTS OF PROTEIN FOLDING June 17 - 21, 1996 Universidad Nacional de San Luis, San Luis - Argentina Organizing Committee Scheraga, H.A. (Cornell) Skolnick, J. (California) Vila, J. (San Luis) Ripoll, D. (Cornell) Ciuffo, G. (San Luis) Alessandrini, J. (La Plata) Benegas, J. (San Luis) San Luis, December 1995 Dear Colleague: This is our second announcement with information about the International Symposium on Theoretical and Experimental Aspects of Protein Folding to be held in San Luis, Argentina, during June 17-21, 1996. We have already received an important number of contributions indicating that the Symposium has raised great interest in the Biophysical Chemistry community. Posters sessions will be an important means for attendees to share ideas and techniques. We encourage you to submit a manuscript by the deadline of April 15, 1996. The registration fee has been fixed at U$ 350 for participants and accompanying persons. This includes lodging and meals at the international Hotel Potrero de Los Funes during the Symposium. To help us to obtain a better organization, please read carefully the enclosed information. We look forward to meet you in San Luis. Sincerely yours The Organizing Committee _______________________ For Information Contact: Prof. J. Vila Protein Folding - UNSL Instituto de Matematica Aplicada San Luis Ejercito de Los Andes 950 (5700) San Luis - Argentina or through Email to: protein@unsl.edu.ar More detailed information can also be found at our WWW page: http://linux0.unsl.edu.ar/sym/ GENERAL INFORMATION The goal of this Symposium is to provide an objective assessment of our current ability to predict protein three dimensional structure from amino acid sequence. The main subjects to be cover by the invited speakers are: Prediction of Secondary and Tertiary Structure - Empirical Potentials - Multiple Minima Problem - Molecular Dynamics and Molecular Mechanics Simulations - NMR and CD Applications - Structural Basis of Drug Design - Site Directed Mutagenesis. The Symposium is organized by the Universidad Nacional de San Luis on behalf of the International Centre for Genetic Engineering and Biotechnology (ICGEB) Trieste, Italy. Co-sponsoring institutions and agencies are: the Gobierno de La Provincia de San Luis (Argentina), Fundacion Antorchas (Argentina), Consejo Nacional de Investigaciones Cientificas y Tecnicas (CONICET), Instituto de Matematica Aplicada San Luis (IMASL), International Union for Pure and Applied Chemistry (IUPAC). At his time is under consideration the co-sponsorships of the Third World Academy of Sciences (TWAS) and of the International Union for Pure and Applied Biophysics (IUPAB). "IUPAC sponsorship implies that entry visas will be granted to all bona fide chemists provided application is made not less than three months in advance. If a visa is not granted one month before the meeting, the IUPAC Secretariat should be notified without delay by the applicant". GUEST SPEAKERS Cohen, F.E., University of California at San Francisco -USA `Protein Structure Prediction: Prions and Parasitic Disease' Dill, K. A., University of California at San Francisco-USA `A Simple Model Perspective on Protein Folding' Erijman, L., Instituto de Investigaciones en Ingenieria Genetica y Biologia Molecular CONICET-ARGENTINA (*) Ermacora, M., Instituto de Quimica y Fisico-Quimica Biologicas CONICET-ARGENTINA `Mapping the Structure of Protein Nonnative States Using Reactive Oxygen Species as a Probe' Fersht, A., University of Cambridge- ENGLAND (*) Go, N., Faculty of Science, Kyoto University- JAPAN `Harmonic and Anharmonic Aspects of Conformational Dynamics of Native Protein' Grigera, R., Instituto de Fisica de Liquidos y Sistemas Biologicos CONICET-ARGENTINA `Electrical Interactions in Proteins and the Folding Process' Kidera, A., Biomolecular Engineering Research Institute - JAPAN `Enhanced Conformational Sampling in Monte Carlo and Molecular Dynamics Simulations: Applications of Multicanonical (entropy sampling) algorithm' Liwo, A., University of Gdansk - POLAND `A Knowledge-Based United-Residue Force Field for Off-Lattice Calculations of Protein - Structure that Recognizes Native Folds' Maigret, B., University of Nancy - FRANCE `Computer Modeling of G Protein-Coupled Receptors: Promises and Drawbacks' Montelione, G., Rutgers University - USA `Dynamics in Protein-Protein Complexes' Sander, C., European Molecular Biology Laboratory - GERMANY `From Genome Sequence to Protein Function' Scheraga, H.A., Cornell University - USA `Approaches to the Multiple-Minima Problem in Global Optimization' Skolnick, J., Scripps Research Institute - USA `Design Principles of Globular Proteins' Sussman, J.L., Weizmann Institute of Science - ISRAEL and Protein Data Bank, Brookhaven National Laboratory - USA `AChE in 3D: New Mysteries Revealed from the Crystal Structure' Vasquez, M., Protein Design Laboratory - USA `Monte Carlo Methods for Peptides and Protein Modeling' Warshel, A., University of Southern California - USA `On the Relationship Between Folding Energy and Enzyme Catalysis' Wodak, S., Universite Libre de Bruxelles - BELGIUM `The Role of Local Interactions in Protein Structure Prediction and Protein Folding' Wuthrich, K., Swiss Federal Institute of Technology, Zurich - SWITZERLAND `NMR studies of the chaperone DnaJ(2-108): Implications for the action of the Hsp70 chaperone machine' REGISTRATION FORM (You can submit your application via Email to: protein@unsl.edu.ar) Deadline for applications: March 15, 1996. International Symposium on Theoretical and Experimental Aspects of Protein Folding June 17 - 21, 1996 Universidad Nacional de San Luis, Argentina Last Name First Name Agency/Institution Street Address City State Zip/Postal Code Country Telephone Fax E-mail Address A limited number of fellowships will be available for young participants from Latin American countries to cover lodging and meals at the International Hotel Potrero de Los Funes during the Symposium. Request of Fellowship : Yes / No . If affirmative, please submit also a detailed Curriculum Vitae (in English). [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-chemistry@osc.edu Thu May 2 15:02:00 EDT 1996 From: heather@xhost1.tripos.com (Heather Hunter) To: chemistry@osc.edu Subject: 96.06.18 Chemical Discovery On Your PC (LaJolla) See annoncement at 96.06.19 Chemical Discovery On Your PC (RedwoodCy) [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-chemistry@osc.edu Thu May 2 15:02:00 EDT 1996 From: heather@xhost1.tripos.com (Heather Hunter) To: chemistry@osc.edu Subject: 96.06.19 Chemical Discovery On Your PC (RedwoodCy) You are invited to a FREE half-day workshop on computational applications for chemical discovery with the new integrated Alchemy 2000 chemical discovery system. Learn how you can use your current chemistry software with this new, advanced system for chemical research. Discover new personal computing technologies for: % chemical property prediction % molecular structure analysis % accurate energy calculations % advanced graphics Alchemy 2000Us optional add-on modules for special applications such as QSAR, polymer prediction, protein analysis and LogP will be discussed with examples and demonstrations. Register now for the Alchemy 2000 Preview! Location In the United States Chicago, IL June 5 Boston, MA June 11 Somerset, NJ June 12 LaJolla, CA June 18 Redwood City, CA June 19 In Europe: Manchester, London, Frankfurt, Basel, and Paris. For more information, please contact mcain@tripos.com Register now for the Alchemy 2000 Preview! Name Affiliation Address City State Zip Tel Fax Email Indicate which preview session you will attend: Location Date DEADLINE IS ONE WEEK PRIOR TO YOUR CHOICE OF PREVIEW DATE Call, fax, or email us to register or find out more. Refreshments and additional application materials will be provided. Tel 1-800-323-2960, Ext. 3242 email mcain@tripos.com Web Tripos Home Page Fax Tripos, Inc. 314-647-9241 URL: http://www.webcom.com/~tripos2/ [Support, Events, Alchemy 2000 Tour) Confirmation and location details will be sent upon receipt of your registration. Thank you. Heather Hunter [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-mol-diversity@LISTSERV.ARIZONA.EDU Sun Mar 17 13:11:00 EST 1996 Date: Sun, 17 Mar 1996 12:56:54 EST From: Wendy Warr Subject: 96.06.19 Combinatorial Chemistry and Automation - IBC Conference To: COMBINATORIAL CHEMISTRY AND AUTOMATION: APPLICATIONS FOR ACCELERATED DRUG DISCOVERY June 19-21, 1996, Hotel Intercontinental, Geneva, Switzerland Contact Caroline Elliott, IBC UK Conferences, Gilmoora House, 57-61 Mortimer Street, London W1N 8JX, England, tel. +44 (0) 171 637 4383 fax +44 (0) 171 631 3214, e-0mail caroline_elliott@ibcuklon.ccmail.compuserve.com [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-chemistry@osc.edu Tue Feb 13 15:34:29 1996 Date: Tue, 13 Feb 1996 19:25:08 GMT To: CHEMISTRY@osc.edu From: h.rzepa@ic.ac.uk (Rzepa, Henry) Subject: 96.06.24 ECHET96: Electronic Conf Heterocyc Chem ECHET96: Electronic Conference on Heterocyclic Chemistry. An Electronic conference for discussing Heterocyclic Chemistry will be held from 24 June - 22 July 1996, Both the World-Wide Web and electronic mail will serve as delivery mechanisms. The meeting is a joint collaboration between the International Society for Heterocyclic Chemistry and the Royal Society of Chemistry Perkin Division Heterocyclic Group. The latter two groups normally organize an international conference every two years. In 1996, it was decided to sponsor an electronic conference in the alternate year between face-to-face meetings, following the success of the ECTOC (Electronic Trends in Organic Chemistry) conference last June. We suspect you will find this format both chemically compelling and surprisingly easy to use. Perhaps, collaborations that result from participating in ECHET96 can be followed up at the face-to-face 1997 meeting! With the exception that reported work is expected to have some relationship to heterocyclic chemistry, no limitations are placed on the scientific content of accepted papers. For example, we anticipate contributions from synthesis, combinatorial and medicinal chemistries, organometallics, spectroscopy, structure elucidation, computational chemistry and combinations of these topics. In a continuation of the ECTOC spirit, a "best-poster" prize will be awarded. Please encourage graduate students and all co-workers to contribute to this conference in order to make it a success we can build on. Keynote Plenary Contributions will include work from the following Research Groups: 1. Clayton Heathcock (Berkeley) 2. Philip Magnus (Texas at Austin) 3. Ken Houk (UCLA) 4. Victor Snieckus (Guelph-Waterloo) 5. Hisashi Yamamoto (Tohoku) 6. Eiichi Nakamura (Tokyo) 7. Daniel Comins (North Carolina) 8. Laurence Harwood (Reading) 9. Donald Craig (Imperial College) 10. Reinhard Neier (Neuchatel) 11. James Coxon (Canterbury, NZ) ECHET96 will continue the innovative style introduced with ECTOC-1 in offering a low cost and near-instant mechanism for discussing chemistry, with features such as full color structure diagrams, "clickable" or editable reaction schemes, rotatable 3D molecular images, index searches of conference proceedings, contributed discussions by participants, a conference "molecular hyperglossary", up to date access statistics for articles, photographs submitted by participants and a prize for the "best poster". We are inviting you to consider contributing an article or poster to this event. The deadline for submitting an abstract is April 26th. Further details can be obtained using any of the following procedures; 1. Connecting to the following World-Wide Web location; http://www.ch.ic.ac.uk/ectoc/echet96/ We hope to have an American mirror up shortly 2. Sending an electronic mail message to listserver@ic.ac.uk containing the single line (no signatures please) info echet96 3. Subscribing to the electronic mail list by sending a message to listserver@ic.ac.uk containing the single line (no signatures please); subscribe echet96 your name During the conference period of 24 June to 22 July 1966, postings to this forum will primarily involve dialog around the papers (Q's, A's, comments). Outside the conference period, we expect postings to be restricted to information about the event only. Discussion will be by e-mail (we find this works best across a range of time zones) by posting messages to echet96@ic.ac.uk At the end of the conference, we anticipate a CD-ROM will be produced that incorporates articles and posters, electronic discussions around them and other useful materials. (See, however, the ECHET96 home page for information directed to authors who do not choose to leave a permanent record.) The first CD of this type which captures the ECTOC experience will be available shortly. Please connect to http://www.ch.ic.ac.uk/ectoc/ for details on how to acquire the disk. We invite you to take part either as a presenter or a socractic participant in this new and evolving format. In either case, we look forward to having you join us on this "off-year" Heterocyclic Conference. Henry Rzepa; Jim Snyder; Ray Jones, Chris Moody and Albert Padwa Executive Committee of ECHET96 Dr Henry Rzepa, Dept. Chemistry, Imperial College, LONDON SW7 2AY; rzepa@ic.ac.uk; Tel (44) 171 594 5774; Fax: (44) 171 594 5804. URL: http://www.ch.ic.ac.uk/rzepa/ [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Fri Jan 12 12:39:00 EST 1996 Date: Fri, 12 Jan 1996 12:26:20 -0500 Message-Id: <199601121726.MAA04026@infomeister.osc.edu> To: chemistry@ccl.osc.edu From: dbabic@olimp.irb.hr (Darko Babic) Subject: 96.06.24 MATH/CHEM/COMP (Dubrovnik) T h e F i r s t A n n o u n c e m e n t MATH/CHEM/COMP '96 THE ELEVENTH DUBROVNIK INTERNATIONAL COURSE & CONFERENCE ON THE INTERFACES AMONG MATHEMATICS, CHEMISTRY AND COMPUTER SCIENCES June 24-29, 1996, DUBROVNIK, CROATIA will be held under the joint auspices of The Inter-University Center, Dubrovnik, Croatia, The Resource Use Institute, Pitlochry, United Kingdom, The International Society for Mathematical Chemistry, and The International Society for Theoretical Chemistry Physics. SCIENTIFIC COMMITTEE A. T. Balaban (Bucharest) H. Kroto (Brighton) V. Batagelj (Ljubljana) J. Ladik (Erlangen) A. Blumen (Freibug i. Br.) M. H. Lee (Athens, GA) J. Cioslowski (Tallahassee, FL) M. Randic (Des Moines, IA) A. Graovac (Zagreb) N. Trinajstic (Zagreb) E. C. Kirby (Pitlochry) G. X. Viennot (Bordeaux) D. J. Klein (Galveston, TX) T. P. Zivkovic (Zagreb) ORGANIZING COMMITTEE D. Babic (Zagreb) T. Pisanski (Ljubljana) S. D. Bosanac (Zagreb) D. Plavsic (Zagreb) Z. Djakovic (Zagreb) W. A. Seitz (Galveston, TX) A. Graovac (Zagreb) co-dir. D. Svrtan (Zagreb) D. Horvat (Zagreb) D. Veljan (Zagreb) E. C. Kirby (Pitlochry) co-dir. D. Vikic-Topic (Zagreb) T. P. Zivkovic (Zagreb) director SCOPE: Any subject pertinent in an interdisciplinary way to mathematics or computer sciences and chemistry is a legitimate topic. Current re- search in the application of computer modelling, combinatorics, graph theory and topology to any area of chemistry and statistical physics is recommended. The participants willing to deliver introductory co- urse or survey lectures on selected topics to nonspecialists should contact the organizer. SITE: The meeting will take place at the reconstructed building of The Inter-University Center in Dubrovnik. TRANSPORTATION: The city of Dubrovnik could be reached by air as well as by boat or bus from the ports of Rijeka and Split. For all questions concerning the accomodation and transportation, please contact Darko Babic, the secretary of the MCC '96. REGISTRATION FORM The enclosed registration form and abstract (which should and ABSTRACT: not exceed one typewritten page) should be received by the organizer before the February 29, 1996. PROCEEDINGS: All participants are invited to submit papers which are expect- ed to be published as a special issue of Croatica Chemica Acta. The participants unable to attend the meeting are invited to send their manuscripts to the organizer by mail. REGISTRATION FEE: The registration fee is USD 150, and for students USD 30. The fee is payable at latest upon the registration in Dubrovnik. Personal checks should be payable to Tomislav Zivkovic, MATH/CHEM/COMP '96. CORRESPONDENCE: All correspondence concerning the meeting should be addres- sed to the secretary of the Conference: Darko Babic Institute "Rudjer Boskovic" HR-10001 Zagreb, P.O.B. 1016 Croatia E-mail: dbabic@olimp.irb.hr, dbabic@faust.irb.hr phone: (+385)-(1)-4561-013 fax: (+385)-(1)-425-497 =========================================================================== Please, send to the organizer till February 29, 1996! REGISTRATION FORM MATH/CHEM/COMP '96 THE ELEVENTH DUBROVNIK INTERNATIONAL COURSE & CONFERENCE ON THE INTERFACES AMONG MATHEMATICS, CHEMISTRY AND COMPUTER SCIENCES June 24-29, 1996, DUBROVNIK, CROATIA Name: ______________________________________________________ Accompanying persons: ______________________________________ Institution: _______________________________________________ Mailing address: ___________________________________________ Phone: ____________________ Fax: __________________________ E-mail: ____________________________________________________ ( ) I am interested in attending the MATH/CHEM/COMP '96. ( ) I enclose the Abstract. ( ) Keep my name on your mailing list. ( ) I am unable to attend, but I will send a manucript. ( ) I am a student. ( ) Please, reserve me 1-bed / 2-bed room in a hotel for the period: ________________________________________________________ ( ) Please, reserve me an airplane ticket from Zagreb to Dubrovnik and back. Other wishes regarding air or other means of trans- portation: ____________________________________________________ _______________________________________________________________ ============================================================================= [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From huang@mazda.wavefun.com Wed Apr 10 21:37:00 EDT 1996 From: "Wayne Huang" Message-Id: <9604101723.ZM8150@mazda.wavefun.com> Date: Wed, 10 Apr 1996 17:23:47 -0700 Reply-To: huang@wavefun.com To: CHEMISTRY@infomeister.osc.edu, sparlist@mazda.wavefun.com Subject: 96.06.26 Computational Chemistry Workshops Hello all, Workshop time again! We are continuing to offer three-day intensive Computational Chemistry Workshops to our chemistry community. Due to the popular demand on June workshop, I have scheduled a second workshop in June (June 26-28), in addition to the one in June 12-14. Drop me a line at workshop@wavefun.com for a complete brochure. Meanwhile, happy computing! --Wayne Attachment is the information on the workshop and course materials. The complete brochure can be sent via fax/mail upon request. ====================================================================== ------------------------------------ | COMPUTATIONAL CHEMISTRY WORKSHOP | ------------------------------------ Intensive 3-day workshops focus on application of modern electronic structure methods to chemistry. Lectures will describe underlying theory, assess performance of modern electronic structure methods, outline practical strategies for doing calculations, and illustrate results of applications to diverse chemical problems. Laboratories provide hands-on experience using a wide selection experiments, as well as ample time to explore your own chemistry. Visualization and animation will also be presented for both educational demonstration and research presentation. Here are the summary of workshop information: _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ _/ _/ _/ COMPUTATIONAL CHEMSITRY WORKSHOPS _/ _/ _/ _/ Format: 3-day intensive workshop on electronic structure _/ _/ methods and applications, and hands-on molecular _/ _/ modeling laboratory on individual workstations. _/ _/ It will provide: _/ _/ _/ _/ o Concise summary of modern electronic structure _/ _/ methods _/ _/ o Assessment of range and performance of their _/ _/ applications _/ _/ o Hands-on experience in molecular modeling _/ _/ o Graphical Analysis of results _/ _/ o Visualization and animation of structures and _/ _/ reactions _/ _/ _/ _/ Schedule: June Workshop (1): June 12-14, 1996 _/ _/ June Workshop (2): June 26-28, 1996 _/ _/ September Workshop: September 4-6, 1996 _/ _/ November Workshop: November 6-8, 1996 _/ _/ _/ _/ Instructors: Lecture Section - Dr. Warren Hehre _/ _/ Lab Section - Dr. Wayne Huang _/ _/ _/ _/ Location: Wavefunction, Inc. Irvine, California, USA _/ _/ _/ _/ Fee: $1000 (50% off for academics, $500), which _/ _/ includes course registration, five computational _/ _/ textbooks and one animated CD-ROM, all breakfasts _/ _/ and lunches. _/ _/ _/ _/ Textbooks: o "Chemistry with Computation", Warren Hehre & _/ _/ Wayne Huang, 1995. _/ _/ _/ _/ o "A Laboratory Book of Computational Organic _/ _/ Chemistry", Warren Hehere, Alan Shusterman & _/ _/ Wayne Huang, 1996. _/ _/ _/ _/ o "Experiments in Computational Organic Chemistry"_/ _/ Warren Hehre, Lonnie Burke, Alan Shusterman and _/ _/ William Pietro, 1993. _/ _/ _/ _/ o "A Short Course in Modern Electronic Structure _/ _/ Methods", Warren Hehre, 1995. _/ _/ _/ _/ o Educational CD-ROM "SpartanLive - Visualization _/ _/ of Chemical Structures and Reactions", Tom Hehre_/ _/ Lonnie Burke, Wayne Huang & Warren Hehre, 1995. _/ _/ _/ _/ o "Practical Strategies for Electronic Structure _/ _/ Calculations", Warren Hehre, 1995. _/ _/ _/ _/ Information: Workshop WWW: http://www.wavefun.com/workshop.html_/ _/ or contact Wayne Huang for further information _/ _/ including detailed brochure and course curriculum._/ _/ Tel: (714)955-2120 Fax: (714)955-2118 _/ _/ E-mail: workshop@wavefun.com _/ _/ _/ _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From posting@omnibus.ce.psu.edu Mon Apr 8 10:12:00 EDT 1996 Date: 8 Apr 1996 10:10:57 -0400 From: "posting" Subject: 96.06.30 Resonance Ionization Spectroscopy (RIS-96) To: CHEMISTRY-REQUEST@CCL.OSC.EDU RIS-96: Resonance Ionization Spectroscopy & Its Applications June 30-July 5, 1996 The Penn State Scanticon Conference Center Hotel State College, Pennsylvania, USA Visit Penn State's RIS 96 conference website: http://www.cde.psu.edu/C&I/RIS96.html a continuing and distance education service of the Eberly College of Science General Information We have received a very positive response from interested delegates from around the world to the First Circular--sent out at the beginning of September, 1995--and the Second Circular--sent out at the beginning of January, 1996. A preliminary conference program has now been drawn up, and we would like to ask you to register for the symposium. Should you wish to participate in the conference, please follow the registration instuctions below. Aproximately 110 papers will be presented at this year's symposium, in both oral and poster format. Shortly, we will be posting the complete conference schedule, including paper titles and authors. Please return to this site often for the latest information about this year's exciting program. We also encourage you to visit the conference organizer's site at http://nimitz1.chem.psu.edu/RIS96.html. Scientific Program Topics for the symposium are as follows: The Theory of Light Matter Interaction Pico and Femtosecond Spectroscopy Atomic Ionization Spectroscopy Molecular Ionization Spectroscopy Analytical and Environmental Applications Ultra-Sensitive Methods Nuclear Applications Surface and Bulk Analysis Chemical Applications Biological and Medical Applications Atomic, Molecular and Ion Sources Laser Sources New Techniques and Exotic Applications. The scientific program will consist of keynote and invited lectures as well as contributed oral and poster presentations. The following keynote speakers have agreed to speak at RIS#220#96. The titles of some of the presentations are tentative and will be confirmed after the classification of abstracts in April 1996: An Ultrafast Look at Cluster Ionization A. Welford Castleman, Jr., USA Laser Techniques for Art Conversion Costas Fotakis, Greece Ultra-Short Pulsed Laser Spectroscopy Gerard Mourou, USA Atom Interferometers and Atomic Coherence David Pritchard, USA Coherent Control of Chemical Processing Using Lasers Moshe Shapiro, Israel Quantum Optics of Single Atoms Herbert Walther, Germany Awards Two awards mentioned in the First Circular will be given at the conference. The RIS Research Award for a Graduate Student will be awarded to the graduate student judged to have performed the best research work in RIS presented at RIS#220#96. Students must be nominated by their professor and the work must be presented at RIS#220#96. The RIS Poster Award will be awarded to the researcher or group of researchers presenting the most outstanding RIS research and development work in a poster session at RIS#220#96. Posters will be judged during the conference. The deadline for nominations is June 1, 1996. Further details are available on request. For More Information To receive a brochure with registration materials, nationwide, call 1-800-PSU-TODAY (1-800-778-8632), or send us an e-mail with your name, address, phone number, fax number, and Internet address to ConferenceInfo1@cde.psu.edu--Please be sure to reference RIS-96 in all correspondence. About program content: Sabrina Glasgow, Conference Secretary Department of Chemistry The Pennsylvania State University 184 Materials Research Building University Park PA 16802-7003 Phone: (814) 865-0200 Fax: (814) 863-0618 Internet: scg4@psuvm.psu.edu URL: http://nimitz1.chem.psu.edu/RIS96.html About conference attendance: Judy Hall, Conference Planner The Pennsylvania State University 225 Penn State Scanticon University Park PA 16802-7002 Phone: (814) 863-5130 Fax: (814) 863-5190 Internet: ConferenceInfo1@cde.psu.edu [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-mol-diversity@LISTSERV.ARIZONA.EDU Tue Apr 23 11:02:00 EDT 1996 Date: Tue, 23 Apr 1996 07:54:09 -0700 From: Zhan Zhao Subject: 96.07.07 Gordon Conference - Biocatalysis To: MOL-DIVERSITY@LISTSERV.ARIZONA.EDU ============================================== Gordon Research Conference B I O C A T A L Y S I S Kimbal Union Academy * Meriden, NH, USA * 7-12 July 1996 ============================================== http://w3.argotech.com/argotech/biocatalysis I have been informed that you are interested in developments and applications of novel chemical and biochemical technologies. In that light, I am writing to let you know of the details of this year's Gordon Research Conference on Biocatalysis. The Conference will be held 7-12 July 1996 at Kimbal Union Academy in Meriden, New Hampshire, USA. The Conference brings together an interdisciplinary group of biologists, chemists, and engineers for a full week of intense discussion and examination of the frontiers of Biocatalysis. Romas and I welcome your application for participation in year's conference. Also, we would be grateful if you would forward a copy of this message to people that you think might be interested in attending. The subject of the Biocatalysis Conference is synthetically useful reactions and processes catalyzed by enzymes or whole cells. We will address three main themes: new uses of existing enzymes (e.g., lipases, oxidases, and aldolases); discovery of new enzymes (e.g., epoxide hydrolases, P-450 hydroxylases, xynitrilases, thermophilic organisms); and structure and protein engineering of enzymes (e.g., new structures of proteases, transketolase and oxynitrilase, and combinatorial methods versus site-directed mutagenesis). We have assembled a notable group of speakers, discussion leaders, and poster presenters. Attached is a copy of the program. For additional information on the Conference including the most recent update of the program and the poster sessions we suggest that you connect to our World-Wide Web site at the address on the top of this message. If you do not have access to the World-Wide Web or need additional information, please fill in the attached questionnaire, send it to me by e-mail at the address shown below, and we will update you on the Conference on a regular basis. We look forward to receiving your application to the conference. If you have any questions regarding the conference, please do not hesitate to contact us by e-mail, voice, or fax. We hope to see you at Kimbal Union Academy in July. Sincerely, Paul van Eikeren and Romas Kazlauskas, Co-Chairs ================================================== Paul van Eikeren, Co-Chair Vice President, Chemistry Argonaut Technologies Inc. 887 Industrial Road, Suite G San Carlos, CA 94070 USA Voice: +1 415 598 1350 ext. 217 Fax: +1 415 598 1359 pvaneikeren@argotech.com 74260.1024@compuserve.com Romas Kazlauskas, Co-Chair Universitat Stuttgart Institut Technische Biochemie Allmandring 31 70569 Stuttgart Germany Voice: + 49 711 685 3191 Fax: +49 711 685 3196 cjaf@po.uni-stuttgart.de kazlausk@omc.lan.mcgill.ca Attachments: Preliminary Program Information Questionnaire ===================================================== P R O G R A M I N F O R M A T I O N (Updated on 25 March 1996) == Opening Session: * Stanley Roberts (Liverpool, UK) Enzymic Baeyer Villiger Reaction * J. John Holbrook (U. Bristol, UK) Getting the Products Off Enzymes Used in Bulk Chemoenzymic Synthesis == Structure and Engineering of Hydrolases for Organic Synthesis * Sabine L. Flitsch (U. Edinburgh, UK) Design and Synthesis of Enzyme-Cleavable Linkers for Solid Phase Synthesis * Guy G. Dodson (York U., UK) Nucleophilic Attack at the Carbonyl in Hydrolases: The Varying Stereochemistry at the Nucleophile * Franz Effenberger (U. Stuttgart, Germany) New Results on Preparation and Application of Chiral Cyanohydrins * Robert Menard (NRC Biotechnology Research Institute, Canada) Protein Engineering of Cysteine Proteases: From a Better Understanding of Their Function to Redesigning the Catalytic Activity == Molecular Evolution of Subtilisin * Frances Arnold (California Institute of Technology, USA) Directed Evolution of p-Nitrobenzyl Esterase * Marcus Ballinger (Genentech, USA) Subtilisin BPN Variants Designed for Cleavage of Multibasic Substrates Multibasic Substrates * Volker Schellenberger (Genencor, USA) Directed evolution of a Bacillus protease == New Application of Hydrolases * Herbert Waldmann (Karlsruhe, Germany) Bioorganic Synthesis and Biological Signal Transduction * Milton Zmijewski (Lily, Indianapolis, USA) Enzymatic Removal of Protecting Groups in the Synthesis of Pharmaceuticals * Kazuo Achiwa (Shizuoka U.) Lipase-Catalyzes Asymmetric Synthesis of Optically-Active Medicines: New Strategies and their Application == Discovery versus Engineering of New Enzymes * John Arnett (Recombinant Biocatalysis, USA) Enzymes from Thermophilic Microorganisms * Gunter Schneider (Karolinska Institute, Stockholm, Sweden) Toward Tailoring Enzymes for Asymmetric Synthesis: Protein Engineering of Transketolase == Aldolases and Glycosyl Transfer * Eric Toone (Duke University) Pyruvate Aldolases * Vladimir Kren (Czech Academy of Sciences) Enzymatic Glycosylation of Pharmacologically Active Compounds: Multienzymatic Approaches and New Enzymes == New Hydrolases * Roland Furstoss (U. Aix-Marseille, France) Enantioselective Biotransformations with Epoxide Hydrolases * Kenji Soda (Kyoto, Japan) 2-Haloacid Dehalogenases: Their Functions, Structures, and Applications == Oxidations * Aleksey Zaks (Schering-Plough, Union, NJ, USA) Chloroperoxidase * Bernhard Hauer (BASF AG, Ludwigshafen, Germany) Selection of Biocatalysts for the Preparation of Chiral/Chemical Building Blocks * Roger Sheldon (Delft U. Netherlands) Enantioselective Aminolysis and Selective Oxidations Mediated by Chloroperoxidase == Large Scale Industrial Applications * Kevin DiGregorio (Union Carbide, USA) Polyester Hydrolysis * Robert Dicosimo (Dupont, Wilmington, DE, USA) Scale-Up of a Biocatalytic Route to N-Phosphonomethylglycine (Glyphosate) Using Whole Cell Transformants ================================================= Q U E S T I O N A I R E: Please fill-in the requested information and e-mail to pvaneikeren@argotech.com [ ] I am NOT able to access the Biocatalysis Web site on the World Wide Web. [ ] Yes, I would like to be placed on your mailing list to receive regular updates on the Gordon Conference on Biocatalysis. [ ] Yes, I would like to receive an application form to attend the Biocatalysis conference. Please provide the following information: Name: Job Title: Department: Company: Address_1: Address_2: City: State/Province: Postal Code: Country: Voice: Fax: e-mail: [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Tue Jan 16 18:37:00 EST 1996 Date: Tue, 16 Jan 96 15:44 +0200 Message-id: <16010096154407@HUJIVMS> From: To: amber@cgl.ucsf.edu, anneal@chaco.com, c2-l@msi.com, CAChe@pacificu.edu, Subject: 96.07.07 IV World Congress of Theoretically Oriented Chemists WATOC96 The following is taken from the brochure for WATOC '96. Those who wish to receive the brochure should write to watoc96@vms.huji.ac.il ASAP. The registration forms may be filled also on the WATOC server- URL http://www.ch.ic.ac.uk/watoc_israel.html (starting approx. January 16) You may also print the appropriate forms from this text, complete them and mail to the Secretariat. The registration form is at about the middle of the following brochure (~line 500), after "transportation to Jerusalem" and before "complimentary congress tours" ---------------------------------------------------------------------- FOURTH WORLD CONGRESS OF THEORETICALLY ORIENTED CHEMISTS - WATOC '96 JERUSALEM, ISRAEL, JULY 7 - 12, 1996 CALL FOR PAPERS AND REGISTRATION BROCHURE DEADLINE FOR THE SUBMISSION OF ABSTRACTS: MAY 15, 1996 --------------------------------------------------------- INTERNATIONAL SCIENTIFIC COMMITTEE M. Berman, Israel C. Cohen, Switzerland P. Gund, USA P. Hiberty, France J. Michl, USA V. Minkin, Russia E. Osawa, Japan L. Radom, Australia H.F. Schaefer III, USA P.v.R. Schleyer, Germany H. Weinstein, USA NATIONAL ORGANIZING COMMITTEE Y. Apeloig, Technion - Israel Institute of Technology, Haifa Chairman of Program Committee D. Arad, Tel Aviv University D. Gibson, The Hebrew University of Jerusalem A. Goldblum, The Hebrew University of Jerusalem S. Hoz, Bar-Ilan University, Ramat Gan D. Kost, Ben-Gurion University of the Negev, Beer-Sheva S. Lifson, The Weizmann Institute of Science, Rehovot S. Shaik, The Hebrew University of Jerusalem CONGRESS CHAIRMAN Prof. A. Goldblum Dept. of Pharmaceutical Chemistry, School of Pharmacy The Hebrew University of Jerusalem Jerusalem, Israel 91120 Tel: 972 2 758701; Fax: 972 2 410740 E-mail: amiram@vms.huji.ac.il CONGRESS ORGANIZERS AND SECRETARIAT Kenes Organizers of Congresses and Tour Operators Ltd. P.O. Box 50006, Tel Aviv 61500, Israel Tel: 972 3 5140000; Fax: 972 3 5175674 / 5140077 E-mail: watoc@kenes.ccmail.compuserve.com E-mail for Compuserve users: ccmail:watoc@kenes ---------------------------------------------------------------------- LETTER TO PARTICIPANTS Dear Colleague, On behalf of the Local Organizing Committee we take great pleasure in inviting you to join us in Jerusalem in July 1996 for the 4th Congress of the World Association of Theoretically Oriented Chemists. The purpose of the Congress is to bring together scientists interested in the development of various theoretical and computational methods, including molecular modeling, and their application to organic, inorganic, organometallic, biochemical, and biomedical problems. The WATOC Congress also aims to attract experimentalists who may wish to employ computational methods in their research. We and our colleagues in the National Organizing Committee are proud to host this important international meeting, to take place in the unique setting of Jerusalem, spiritual center of the three monotheistic religions. The city has a remarkable blend of the ancient - with its numerous holy and historical sites, and the modern - the beauty and convenience of a new city with the best tourist facilities. Jerusalem offers unforgettable views and visits to world-famous sites: the Western Wall, the Dome of the Rock, the Church of the Holy Sepulchre and Via Dolorosa, as well as many more. This year Jerusalem celebrates its 3000th anniversary which is marked by many special events. We hope that you will join us and take the opportunity to participate in the exciting scientific program, as well as to travel throughout this unique land. A specially-arranged program of tours will enable you to visit archaeological and holy sites throughout Israel, including Christian sites in the Galilee, as well as neighboring Egypt and Jordan. A visit to the Red Sea resort of Eilat offers remarkable coral reefs, water-sports and relaxation and a visit to the Dead Sea (the lowest spot on earth) and Masada is a unique experience. We look forward to welcoming you to a stimulating meeting and wish you an enjoyable stay in Jerusalem and in Israel. Yitzhak Apeloig Amiram Goldblum Chairman of Program Committee Congress Chairman --------------------------------------------------------------------- PRELIMINARY TIMETABLE SUNDAY, JULY 7, 1996 Afternoon: Registration and distribution of Congress material General WATOC Meeting Evening: Informal Welcome Reception MONDAY, JULY 8, 1996 Morning: Opening Ceremony and Award of WATOC Prizes All day: Congress Sessions Evening: Poster Session TUESDAY, JULY 9, 1996 Morning and afternoon: Congress Sessions Late Afternoon and Evening: Tour of Jerusalem and Visit to the Israel Museum WEDNESDAY, JULY 10, 1996 Morning: Congress Sessions Afternoon: Tour of Jerusalem Evening: Poster Session THURSDAY, JULY 11, 1996 All day: Congress Sessions Evening: Banquet (optional) FRIDAY, JULY 12, 1995 Morning: Congress Sessions and Closing Ceremony Afternoon: Optional Post-Congress Tours ------------------------------------------------------------------------ CONGRESS TOPICS Research on all aspects of computational chemistry is appropriate for presentation at the Congress. The Program will consist of Plenary Lectures, Invited Talks, Oral Presentations and Poster Sessions (including an electronic Poster Session). Congress Sessions will be roughly divided according to the three main topics below: * DEVELOPMENT OF THEORETICAL METHODS: AB INITIO, SEMIEMPIRICAL, FORCE FIELDS, DENSITY FUNCTIONAL, PSEUDOPOTENTIALS, VALENCE-BOND, ELECTRON CORRELATION, PERTURBATION THEORY, ETC. * APPLICATIONS IN ORGANIC, INORGANIC, AND ORGANOMETALLIC CHEMISTRY: ELECTRONIC STRUCTURE, REACTION MECHANISMS, CATALYSIS, SOLVENT EFFECTS, PHYSICO-CHEMICAL MEASUREMENTS (NMR, IR, UV, ETC.), MOLECULAR PROPERTIES, FRONTIER ORBITALS, CONFORMATIONAL ANALYSIS, THERMODYNAMICS AND KINETICS, ETC. * BIOCHEMICAL/BIOMEDICINAL THEORY AND APPLICATIONS: PROTEIN STRUCTURE/FUNCTION, ENZYME ACTIVITY AND MECHANISMS, NUCLEIC ACIDS, MEMBRANES, RECEPTOR STRUCTURE/FUNCTION, PROTEIN- DNA INTERACTIONS, CARBOHYDRATES, MOLECULAR DYNAMICS, MONTE- CARLO, QUANTUM MECHANICAL/MOLECULAR MECHANICS CALCULATIONS, SOLVATION, DRUG DESIGN, ETC. PLENARY LECTURERS T. Blundell D. Cremer W. F. van Gunsteren K.N. Houk P. Kollman W. Kutzelnigg K. Morokuma J.A. Pople H. Schwarz S. Shaik W. Thiel F. Weinhold H. Weinstein INVITED SPEAKERS J. Almlof D. Avnir T. Bally M.V. Basilevsky M. Berman F. Bernardi J. Bertran J. Brickmann W.T. Borden C. Cohen T. Clark I.G. Czismadia D.S. Dudis R. Elber G. Frenking J. Gauss J. Gerrat P.M.W. Gill R. Grev W.J. Hehre P.C. Hiberty S. Hoz A. Itai U. Kaldor M. Karni W. Koch D. Kost P. Lam R. Lavery G.H. Loew J.P. Malrieu K. Merz V. Minkin K. Muller S. Nagase E. Osawa S.D. Peyerimhoff A. Pross P. Pyykko L. Radom G. Richards H. Rzepa A. Sali J. Sauer H.F. Schaefer III H.B. Schlegel P.v.R. Schleyer B. Schoichet P. Schwerdtfeger G. Scuseria J. Skolnick R. Sustmann A. Warshel ------------------------------------------------------------- GENERAL INFORMATION An internet site for the Congress is at URL: http://www.ch.ic.ac.uk/watoc_israel.html. Please examine it regularly for updates. VENUE The Holiday Inn Crowne Plaza, Jerusalem 91130, Israel Tel: 972 2 6588888; Fax: 972 2 6514555. DATES Sunday, July 7 - Friday, July 12, 1996. LANGUAGE The official language of the Congress is English. REGISTRATION FEES until April 15, 1996 after April 16, 1996 Participant US$400 US$450 WATOC Member US$370 US$420 Student US$100 US$120 Accompanying Person US$150 US$150 Fees for PARTICIPANTS and STUDENTS include: participation in scientific sessions, Congress program and book of abstracts, invitations to the Congress tours and social events (excluding the Banquet on Thursday, July 11). Fees for ACCOMPANYING PERSONS include: two half-day tours and invitations to the Congress tours (two afternoons) and social events (excluding the Banquet on Thursday, July 11). You may register for the Congress using the enclosed form, or with the appropriate form on the WATOC Internet server. CANCELLATION POLICY Refund of registration fees will be made as follows: Airmail post-marked* before May 15, 1996 - full refund less US$40 (for handling expenses). Airmail post-marked* after May 15 until June 7 - 75% refund. Airmail post-marked* after June 8 - 50% refund. * or faxed, or electronically mailed VISAS Visas are guaranteed to all bona fide scientists. A visa to Israel is not necessary for participants from most countries (e.g., USA, Western Europe), but we suggest that you consult your travel agent. For participants from countries without diplomatic relations with Israel, please write directly to the Secretariat no later than TWO MONTHS prior to the Congress giving the following details: full name, date and place of birth, passport number and date and place of issue and expiry date, flight details (arrival date and flight number). The Secretariat will arrange for a visa to await you at Ben-Gurion Internatioanl Airport. LETTER OF INVITATION On request the Secretariat of the Congress will be happy to send a personal invitation to participate. It should be understood that such an invitation is only meant to help participants to raise travel funds or obtain a visa. It is not a commitment on the part of the organizers to provide any financial support. CALL FOR PAPERS The Scientific Committee welcomes scientific contributions dealing with any of the Congress main or related topics. Participants who wish to present papers are requested to submit an abstract to the Secretariat no later than April 15, 1996. Submittal of more than one abstract is wellcome. Abstracts submitted after this date may be scheduled for poster presentation, but their inclusion in the Abstract Book cannot be guaranteed. Scheduling and publication in the Congress publications is dependent on the payment of Registration Fees. For guidelines regarding the preparation of Abstracts please see the appropriate page. WATOC ELECTRONIC POSTERS An electronic poster session will be part of WATOC '96 and will begin one month before the Congress. The Chairman of the poster session is Professor Henry Rzepa of Imperial College, London. Professor Rzepa maintains and updates the WATOC server, and all abstracts for the electronic posters should be submitted through the appropriate form on that server. The URL of the server is http://www.ch.ic.ac.uk/watoc For abstracts submission, the URL is http://www.ch.ic.ac.uk/watoc/abstracts/abstract-form.html Help for submitting an electronic poster may be found under http://www.ch.ic.ac.uk/watoc/posters.html All abstracts for the electronic poster session should be submitted not later than April 15, 1996. They will undergo regular refereeing before being mounted for the electronic Conference. Abstracts to the electronic conference that are submitted by non-registered participants will not appear in full form in the book of abstracts of WATOC '96. However, abstract titles, authors and URL addresses of the electronic posters will be included in the Congress Book of Abstracts. PROCEEDINGS All oral presentations will be published, following regular journal refereeing, in a special issue of the Journal of Molecular Structure (Theochem) which publishes regularly all the plenary and invited lectures of WATOC conferences. Please indicate on the registration form if you are interested in purchasing the Proceedings. The proposed price for participants is DFl. 175,- (approx. US$120). SCHOLARSHIPS A limited amount of funding may be available for young scientists. Applications should be made directly to the Chairman. CLIMATE The weather in Jerusalem in July is warm and dry during the day, and cooler at night. Rain in July is a miracle! Temperatures range between 27 C (81 F) during the day and 17 C (63 F) at night. CLOTHING Informal for all occasions. We suggest that you bring sunglasses, a hat, comfortable walking shoes and a swimsuit. A light jacket may be useful for the evening. OFFICIAL CARRIER El Al Israel Airlines is the official carrier for the Congress. ------------------------------------------------------------------------------ TRAVEL AND ACCOMMODATION KENES TOURS P.O. Box 50006, Tel Aviv 61500, Israel Tel : 972 3 5140014 Fax : 972 3 5140044 / 5175674 Kenes Tours is the official travel agent for the Fourth World Congress of Theoretically Oriented Chemists and will be offering specially reduced rates for accommodation and Congress Tours. Hotel space has been reserved by Kenes Tours at the following hotels: Per person in a Single Room double room one person DELUXE CLASS Holiday Inn Crowne Plaza* Regular Room US$ 91 US$166 Crowne Club Room** US$117 US$216 SUPERIOR CLASS Park Plaza Hotel US$ 46 US$ 86 TOURIST CLASS Jerusalem Gate US$ 45 US$ 84 Tirat Bat-Sheva US$ 41 US$ 76 * Congress venue ** Crowne Plaza Club rooms include access to the Executive Floor Lounge. All above hotels are located within walking distance of the Congress venue except the Tirat Bat-Sheva hotel which is located in the city center with a regular bus service to the Congress venue. Rates are per night, per person including a large Israeli buffet style breakfast and service charge. STUDENT DORMITORIES A limited number of rooms has been reserved at the Hebrew University student dormitories, approximately 4 km from the Congress venue. Regular bus service to the Congress venue is available. Prices are US$20 per person in a double room, US$25 per person in a single room. Prices do not include breakfast. Applications should be made to the Secretariat. YOUTH HOSTELS Prices are between US$18-US$28.00 per person, per night, including breakfast. For reservations, please write directly to: 1. Israel Youth Hostels Association Convention Center, 1 Shazar St., Jerusalem 91060, Israel. Tel: 972 2 6558400; Fax: 972 2 6558432 2. Beth Shemuel Hostel. 6 Shamah St., Beth Shemuel, Jerusalem 94101, Israel Tel: 972 2 203456; Fax: 972 2 203467 Regular bus service to the Congress venue is available. HOW TO BOOK In order to benefit from the special congress rates, kindly send the enclosed Accommodation Form with the required deposit (see below) by AIRMAIL at your earliest convenience. You may also reserve accommodation for the Congress using the appropriate form on the WATOC Internet server. Reservations will be confirmed on a 'first come first served' basis. PAYMENT Payment of services (less deposit) should be made at the Kenes Tours Hospitality Desk upon registration. Kenes Tours accepts Travelers' cheques and Eurocheques (in the currency of the issuing country), Visa, MasterCard, American Express and Diners Club credit cards. Payment in Israeli currency is subject to Value-Added Tax which is currently 17%. IMPORTANT NOTES * Participants requiring single rooms will be accommodated in double rooms for single occupancy, without additional charge. * Kenes Tours reserves the right to change the requested hotels to those of a similar grade or better. * Kenes Tours and their agents shall not be responsible for, and shall be exempt from, all liability in respect of any loss, damage, injury, accident, delay or inconvenience to any person, or his/her luggage or any other property, for any reason whatsoever, for any tourist services provided. * Personal travel and health insurance is highly recommended. * Official check-in time for hotels is 14:00 and check-out time is noon. CANCELLATION POLICY Up to May 15, 1996 - full refund less bank charges Up to July 1, 1996 - cancellation charge of $ 50.00 per room After July 1 - cancellation charge of one night accommodation at your selected hotel. AIRPORT ASSISTANCE All participants advising Kenes Tours of their flight details will be met by a Kenes representative and assisted inside the arrival hall at the Ben-Gurion terminal, upon arrival on Sunday, July 7, 1996. Transfers from the Airport to the Congress hotels can be arrranged on Sunday, July 7, 1996 or any other day at an additional cost of US$30.00 per person, on a car sharing basis. Please forward exact flight information at least three weeks prior to arrival if transfer is required. TRANSPORTATION TO JERUSALEM FROM BEN-GURION INTERNATIONAL AIRPORT For participants arriving at Ben-Gurion International Airport who have not booked their transfer in advance, the following transportation alternatives to Jerusalem are available: "Egged" buses leave the airport regularly for Jerusalem Central Bus Station, from 07.00 to 21.30. Buses run until 15.30 on Friday and service resumes at 18.15 on Saturday (payment in local currency, approximately US$5). "Nesher"(sherut) taxis leave the airport for Jerusalem hotels, 24 hours a day. Taxis are shared with other passengers and they leave only when all places are taken, and cost approximately US$15 per person (payment in local currency). Private taxis (24 hours a day). The fare is fixed and the price list is posted at the taxi station in the airport as well as with the drivers. The price is approximately US$50 per taxi (payment in foreign or local currency). -------------------------------------------------------------------------- FOURTH WORLD CONGRESS OF THEORETICALLY ORIENTED CHEMISTS - WATOC '96 JERUSALEM, ISRAEL, JULY 7-12, 1996 REGISTRATION FORM Please complete and return this form, together with your payment, to: Secretariat WATOC '96 P.O.Box 50006, Tel-Aviv 61500 Israel Tel: 972-3-5140000 or 972-3-5140014 Fax: 972-3-5175674 or 972-3-5140077 Identification -------------- -------------- Please complete this section accurately; the information you provide will allow us to correspond with you efficiently, and it will also be used for your delegate badge at the Congress. Participant (Please TYPE or PRINT IN BLOCK LETTERS) Surname______________________________________________________________________ Initials_____________________ First name __________________________________________________________________ Title [ ] Prof. [ ] Dr. [ ] Mr. [ ] Mrs. [ ] Ms. Department___________________________________________________________________ Institution _________________________________________________________________ Mailing Address [ ] Office [ ] Residence ------------------------------------------------- ------------------------------------------------- No.___________Street___________________________________Suite/Apt.____________ City____________________________State/Province_______________________________ Country_________________________Postal Code__________________________________ Telephone (office hours) Country/city/number_________________________________ Fax Country/city/number_________________________________ E-Mail Address_______________________________________________________________ Accompanying persons -------------------- -------------------- List only those individuals registering for the Accompanying Persons' Program: Surname______________________________First name_________________Title_________ Surname______________________________First name_________________Title_________ Surname______________________________First name_________________Title_________ Surname______________________________First name_________________Title_________ Registration Fees ----------------- ----------------- Please check the appropriate box/s Until April 15, 1996 After April 16, 1996 Participant [ ] US $400 [ ] US $ 450 WATOC Member [ ] US $370 [ ] US $ 420 Student [ ] US $100 [ ] US $ 120 Accompaning Person/s x____ [ ] US $150 [ ] US $ 150 Banquet [ ] US $ 50 [ ] US $ 50 Payment ------- ------- Please indicate amount enclosed and ensure that you send your fully completed registration form together with your payment: Total Fees: $_______________US Method of Payment ----------------- ----------------- Option 1: Credit Card - Payments will be charged in US $ [ ] Visa [ ] MasterCard [ ] Diners [ ] American Express Number_____________________________Expiry Date (month/year)___________________ Name as shown on card: Surname__________________________________First name___________________________ Signature________________________________Date (day/month/year)________________ For payment by Visa, please indicate home address if other than mailing No._____________Street_________________________________Suite/Apt._____________ City____________________________State/Province________________________________ Country_________________________Postal Code___________________________________ Option 2: Bank Transfer - with your name and address indicated on the reverse. If payment is made for more than one person or by a company - please make sure that all names are indicated and send fully completed regsitration forms together with a copy of the bank transfer. Please make drafts payable to: "WATOC '96" and send them to Bank Leumi Le'Israel, Gan Hair Branch, Tel Aviv, Israel, Account number 816-56027/73 Patam. Bank charges are the responsibility of the payee and should be paid in addition to the registration fees. Option 3: Cheque made payable to "WATOC '96" Enclosed cheque number__________________ Bank________________________________ _______________________________________________________________________________ Please include fully completed registration form Cancellation policy ------------------- ------------------- Refund of Registration fees will be made as follows: Post-marked* prior to May 15, 1996 - full refund less US$ 40 handling fee Post-marked from May 15 until June 7 - 75% refund Post-marked after June 8 - 50% refund * or faxed, or electronically mailed [ ] I am interested in ordering the Congress Proceedings (Dfl. 175 ~ US$ 120) DATE__________________ SIGNATURE________________________________________ ------------------------------------------------------------------------------ COMPLIMENTARY CONGRESS TOURS OF JERUSALEM All Congress participants and registered accompanying persons are invited to join the following half-day tours: TUESDAY, JULY 9, 1996 JERUSALEM LEGENDS BY NIGHT Begin your tour at Yemin Moshe, one of the first Jewish neighborhoods in Jerusalem outside the walls of the Old City. Wind through the alleyways of Nahalat Shiva and Ethiopia Street. Continue to the ultra-orthodox neighborhoods of Mea Shearim with a special stop at an all-night bakery. On to the street of the local Jewish open-air market of Mahane Yehuda and Ohel Moshe. Finish the tour with a scenic ride through the area of the Knesset (Israel's parliament) and a visit to the Israel Museum. WEDNESDAY, JULY 10, 1996 JERUSALEM THROUGH THE AGES Drive to the Haas Promenade for a breathtaking view of the ancient Jerusalem from the south, to understand its topography, and how it developed throughout the ages. Continue to Jaffa Gate, one of Jerusalem's gates from the Ottoman period. Walk through the Arab Bazaar to the rooftops of the Old City for an overview of the Christian, Jewish, Moslem and Armenian Quarters. From there on to the Jewish Quarter and visit the Broad Wall, part of Jerusalem's walls from the First Temple period. We also visit the Hurva Synagogue, the center of Jewish life in Jerusalem in the nineteenth century. Descend to the Western Wall for a brief stop and an overview of the Southern Wall excavations. Exit the Old City at the Dung Gate and drive back to the hotels. ACCOMPANYING PERSONS' TOURS Registered accompanying persons are invited to join the following two half-day tours: MONDAY, JULY 8, 1996 TEL MARESHA AND KIBBUTZ BET GUVRIN Depart the lobby of the Holiday Inn Crowne Plaza Hotel for a visit to the unforgettable city of Maresha, the ancestral home of King Herod. This rare opportunity beckons you to explore and excavate in one of the 5,000 man-made cave compelxes which contain frescoed tombs, underground oil presses and remains of impressive villas. Contine to Kibbutz Bet Guvrin, where a kibbutz member will explain their unique way of life. An opportunity to understand the contrasts between ancient and modern Israel. THURSDAY, JULY 9, 1996 IN THE FOOTSTEPS OF JESUS Walk the alleyways and see the exact sites that Jesus journeyed through during his final days in the Jerusalem of 2,000 years ago. The tour begins above David's Tomb in the Crusader Room of the Last Supper. >From this spot on Mount Zion we travel to the Mount of Olives and descend from this majestic spot via the many churches. We stop at the Garden of Gethsemane, where Jesus was betrayed and finish at the tranquil spot of Gordon's Calvary, the Garden Tomb. ---------------------------------------------------------------------------- PRE- AND POST-CONGRESS TOURS The following tours are being offered exclusively to Congress participants PRE-CONGRESS DAY TOURS A. SATURDAY, JULY 6, 1996 BETH SHEAN, NAZARETH, TIBERIAS including the Church of the Anunciation and Sea of Galilee Price per person: US$60.00 Includes entrance fees. B. SUNDAY, JULY 7, 1996 DEAD SEA AND MASADA Price per person: US$65.00 Includes entrance fees and visit to Ein Gedi Spa Pick-up and drop off for day tours will be from Congress Hotels C. WEDNESDAY, JULY 3 - SUNDAY, JULY 7, 1996 EGYPT TOUR - 4 NIGHTS/3 DAYS WEDNESDAY, JULY 3, 1996 Arrival Overnight: Deluxe hotel, Tel Aviv THURSDAY, JULY 4, 1996 Departure from Tel Aviv by Air Sinai flight to Cairo, arrival at approximately 12:00 hrs. Transfer to the Ramses Hilton hotel, Cairo for check in. Half day city tour of Cairo. Dinner and overnight: Ramses Hilton Hotel FRIDAY, JULY 5, 1996 Morning flight to Luxor for a full day tour of Luxor Evening return flight from Luxor to Cairo. Dinner and overnight: Ramses Hilton Hotel SATURDAY, JULY 6, 1996 Full day tour of the Pyramids Dinner and overnight: Ramses Hilton Hotel SUNDAY, JULY 7, 1996 Morning flight from Cairo to Tel Aviv Transfer from Ben Gurion International airport to Congress hotels in Jerusalem. Price: Per person in a double room: US$ 645 Single room : US$ 757 Price includes: One overnight including breakfast in a deluxe hotel in Tel Aviv Three overnights at the Ramses Hilton hotel, including breakfast and dinner Group transfers from Tel Aviv hotel to Ben-Gurion International airport Group transfer from Ben-Gurion International airport to Jerusalem Congress hotels Domestic round trip flight from Cairo to Luxor Airport transfer from and to the hotel in Cairo 2 and a half days of touring in an air-conditioned bus with the services of an English-speaking guide. Entrance fees as per itinerary, porterage Price does not include: Lunches International flight from Tel Aviv to Cairo and return - Current Air Fare is US$ 280.00 per person (for a round trip fare). Reservation can be made with your personal travel agent in your country or by Kenes Tours upon request. Participants wishing to arrive directly in Cairo on Wednesday, July 3 or Thursday, July 4, 1996 (instead of Tel Aviv) are kindly requested to advise Kenes Tours accordingly. POST-CONGRESS TOURS (TOURS D AND E CAN BE COMBINED) D. FRIDAY, JULY 12 - SUNDAY JULY 14, 1996 GALILEE TOUR - 2 NIGHTS FRIDAY, JULY 12, 1996 Capernaum, Beth Shean, Nazareth (including the Church of the Anunciation), Tiberias and Sea of Galilee Overnight: Kibbutz Hotel or similar SATURDAY, JULY 13, 1996 Mount Carmel - Haifa, Acre (Crusader Citadel), Caesarea (ancient Roman port city) Lunch: at Druze Village hosted by Druze family Overnight : Deluxe Hotel, Tel Aviv SUNDAY, JULY 14, 1996 Departure for homebound flights or Tour E Price: Per person in double room: US$ 275.00 Single room : US$ 390.00 Price includes: One overnight in a deluxe hotel in Tel Aviv, including breakfast One overnight in a kibbutz guesthouse including dinner and breakfast One lunch en route Two full days touring in an air-conditioned bus with the services of an English speaking guide Entrance fees as per itinerary, portage E. SUNDAY, JULY 14 - TUESDAY, JULY 16, 1996 JORDAN TOUR - 3 days/2 nights SUNDAY, JULY 14 Ajlun, Jerash, Amman Dinner and overnight: Forte Grand Hotel, Amman (or similar) MONDAY, JULY 15 Full day tour to PETRA Dinner and overnight: Forte Grand Hotel, Amman (or similar) TUESDAY, JULY 16 Morning departure from Amman Mount Nebo and Mataba Evening arrival in Tel Aviv Price: Per person in double room: US$457.00 Single room supplement: US$ 70.00 Price for Jordan Tour includes: Group transfers from Tel Aviv to Jordanian/Israeli border crossing Three days of touring in an air-conditioned bus with the services of an English speaking guide Two overnights in a deluxe hotel in Amman including breakfasts and dinners Entrance fees as per itinerary, porterage Price does not include: Lunches Israeli and Jordanian border taxes (approx. $26 per person) Visa to Jordan and departure transfers from Jerusalem after the tour Hotel accommodations in Israel after the tour IMPORTANT NOTE: A valid entry visa to Jordan should be obtained at the Jordanian embassy/consulate in your home country prior to your arrival to Israel. It is your responsibility to obtain this Jordanian visa, and a re-entry visa (if applicable) to Israel. TOUR RATES ARE BASED ON A MINIMUM OF 15 PARTICIPANTS PER TOUR ----------------------------------------------------------------------------- FOURTH WORLD CONGRESS OF THEORETICALLY ORIENTED CHEMISTS - WATOC '96 Jerusalem, Israel, July 7 - 12, 1996 ACCOMMODATION, TOURS AND ARRIVAL TRANSFER FORM Please TYPE or PRINT in BLOCK LETTERS and AIRMAIL to: KENES TOURS P.O.Box 50006, Tel Aviv 61500, Israel Tel : 972 3 5140004, Fax: 972 3 5140044/5175674 SURNAME __________________ FIRST NAME __________________________ ADDRESS _________________________________________________________ _________________________________________________________________ _________________________________________________________________ COUNTRY __________________ TEL NO. ____________________ FAX NO. ____________________________ E-MAIL ADDRESS_________________________________________________ TYPE OF ROOM REQUIRED: [ ] double [ ] single [ ] other __________________ * I will share my accommodation with __________________________________ I/We require hotel accommodation as follows: First choice: -------------------------------------- Second choice: ------------------------------------ Check-in date:__________Check-out date:_________ No. of Nights__________ TOURS : NO. OF SEATS [ ] A. Beth Shean, Nazareth, Tiberias, Saturday, July 6, 1996 ____________ [ ] B. Dead Sea and Masada, Sunday, July 7, 1996 ____________ [ ] C. Egypt Tour, July 3-7,1996 oSingle oDouble*____________ [ ] D. Galilee Tour,Fri-Sun, July 12-14, 1996 oSingle oDouble*____________ [ ] E. Jordan Tour,Sun-Tues, July 14-16, 1996 oSingle oDouble*____________ * I will share my accommodation with _______________________________ ARRIVAL TRANSFER : Arrival on _______________________ Airline/Flight _________________ at ____________ hours. [ ] Please arrange arrival transfer to Jerusalem Congress hotels at an additional cost of US$30.00 per person on a car sharing basis. HOTEL DEPOSIT : All requests for accommodation must be accompanied by a deposit of one night accommodation of your selected hotel per room. Please make cheque payable to Kenes Tours or charge deposit to credit card, as per below: [ ] Cheque enclosed [ ] Credit card __________________________________ Number _____________________________ Expiration Date________________ SIGNATURE __________________________ DATE ____________________ --------------------------------------------------------------------- FOURTH WORLD CONGRESS OF THEORETICALLY ORIENTED CHEMISTS - WATOC '96 Jerusalem, Israel, July 7 - 12, 1996 JORDAN TOUR FORM Please TYPE or PRINT in BLOCK LETTERS and AIRMAIL to: KENES TOURS P.O.Box 50006, Tel Aviv 61500, Israel Tel : 972 3 5140004, Fax: 972 3 5140044/5175674 Please complete the following information in order to facilitate your border crossing. Note that you should obtain an entry visa to Jordan prior to your arrival in Israel. FULL NAME AS IN PASSPORT:_________________________________________ NATIONALITY:_____________________________________________________ PASSPORT NUMBER:________________________________________________ DATE PASSPORT ISSUED:_____________________________________________ DATE PASSPORT EXPIRES:____________________________________________ DATE OF BIRTH:____________________________________________________ Please complete the above form for each person participating in the Jordan Tour. Kindly note that it is your responsibility to check if you require and to obtain a re-entry visa to Israel. If you would like to arrange accommodation on your return to Israel, please specify when booking your tour. Hotel space has been reserved in the Carlton Hotel, Tel Aviv at the following special rates: o Double Room: (two people) US$194.00 o Single Room: (one person) US$158.00 Above rates are per room, per night including Israeli buffet breakfast. --------------------------------------------------------------------- ABSTRACTS INFORMATION FORM DEADLINE FOR THE RECEIPT OF ABSTRACTS: APRIL 15, 1996 Please state below the name, address and title of presenting author: FAMILY NAME___________________________________________________ FIRST NAME______________________________________________________ TITLE____________________________________________________________ ADDRESS_________________________________________________________ _________________________________________________________________ ________________________________________________________________ COUNTRY________________________ FAX____________________________ TELEPHONE NUMBER_______________________________________________ E-MAIL ADDRESS__________________________________________________ I wish to submit the enclosed abstract for [ ] oral [ ] oral and video [ ] poster presentation 1. Abstracts should be typed on plain white paper in a rectangle 17cm x 23cm. The entire abstract, including title, author(s), institution(s), country and acknowledgments must fit within the rectangle. 2. Abstracts will be printed exactly as submitted. Font size should be equal or larger than 10 pts. Abstracts should be typed on an electric typewriter or be of print quality out-put. A dot-matrix printout is not acceptable. 3. Capitalize and do NOT indent title. Title should be followed by author(s)' name(s) on a separate line and, on the following line - institution, city and country. First names or initials must precede last name. Leave one line between the title and the author's names. Underline the name of the presenting author. Begin body of the abstract on a new line and indent five spaces. 4. PLEASE DO NOT FOLD OR FAX YOUR ABSTRACTS 5. Abstracts should be sent with five (original and four copies) copies to: Secretariat WATOC '96, P.O. Box 50006, Tel Aviv 61500, Israel _______________________________________________________________ Prof. Amiram Goldblum Chairman of WATOC '96 Phone 972-2-758701 Hebrew University of Jerusalem FAX 972-2-410740 School of Pharmacy email watoc96@vms.huji.ac.il Jerusalem 91120 ISRAEL ________________________________________________________________ [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Fri May 24 19:59:00 EDT 1996 From: Date: Fri, 24 May 1996 19:00:27 -0400 To: CHEMISTRY@infomeister.osc.edu Subject: 96.07.08 Electronic Structure Methods in Chemistry Reply-To: Dr. James F. Harrison The Chemistry Department, Michigan State University offers two workshops Concepts, Techniques & Applications of Electronic Structure Methods in Chemistry FOR MORE INFO SEE: 96.07.22 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Fri Apr 26 13:23:00 EDT 1996 Date: Fri, 26 Apr 1996 12:28:51 -0400 To: (Recipient list suppressed) From: lscott@TC.Cornell.EDU (Lisa A. Scott) Subject: 96.07.10 Intro. to Computer-Aided Molec. Design Workshop Cornell Theory Center Introduction to Computer-aided Molecular Design Workshop July 10-13, 1996 Cornell University, Ithaca, NY This workshop provides a broad introduction to computer-aided molecular design. We will describe how computational methods can be appropriately applied to real-world problems in the pharmaceutical, biotechnology, and chemical industries. A variety of methods will be discussed, ranging from statistical methods based on experimental data to high-level ab initio quantum chemical calculations. The methods to be introduced include molecular dynamics, quantum chemistry, and dielectric-continuum solvent models. Sections of the workshop will also introduce homology-based protein modeling and general-purpose optimization methods used across a range of computational chemistry methods. The workshop will combine descriptions of methods with applications to specific areas. Applications will include predictions of physical properties of molecules (solubilities, conformations, pKas, diffusion coefficients, etc.) and predictions of binding properties of drugs (binding geometries and energetics). After each method is introduced, it will be illustrated with a case study. The material in the lectures will be reinforced through hands-on computer laboratory sessions, which will include both introductory software tutorials and more extensive "mini-research projects" using the computer resources at the Cornell Theory Center. WHO SHOULD ATTEND * Faculty, postdocs, and graduate students interested in developing chemical modeling skills * Professionals in the pharmaceutical, biotechnology, or chemical industries who are evaluating the usefulness of molecular modeling * Professionals moving into the area of modeling * Modelers who are expert in one field but who wish to broaden their experti= se COURSE OBJECTIVES * How computer modeling can be used to design molecules * How to choose the appropriate modeling method for specific problems * How to apply standard molecular modeling tools * How to assess the accuracy of predictions made by computer models LECTURERS Dr. Michael Colvin Senior member of the technical staff at Sandia National Laboratories, in Livermore, CA. Colvin's main research interest is the application of quantum chemical methods to understand biochemical processes. The nature of these research problems has involved him in more than a decade of research on quantum chemical methods for massively parallel computers and the development of methods for accurately simulating aqueous solvation. Dr. Richard Judson Senior member of the technical staff at Sandia National Laboratories, in Livermore, CA. Judson has twelve years of experience in molecular modeling using quantum mechanics, molecular dynamics, and statistical and optimization methods. At Sandia he has headed a project in computational drug design that produced new methods for drug-docking predictions, NMR data analysis, and analysis of large databases of molecules. Other projects have included modeling of electron impact on materials, design of laser pulses for control of chemical motion, and the use of genetic algorithms for protein structure prediction. PROPOSED DAILY SCHEDULES Wednesday Overview of Molecular Modeling: Introduction to classical mechanics; force fields; minimization; dynamics; conformation searching; docking; free energy perturbation methods; case study: modeling thermolysin inhibitors polarization; screening; embedded atom method for metals Computer lab session: Introduction to building molecules; calculating energies; conformations; visualization tools; dynamics and minimization Thursday Quantum Chemistry: Molecular Schr=9Adinger equation, Born-Oppenheimer approximation; Hartree-Fock; basis sets; analytical derivatives; electron correlation; accuracy of thermodynamic and electronic properties; general introduction to using QC programs; QC literature; QC resources on the Internet; QC software; case study: chemical properties of environmental carcinogens Computer lab session: Introduction to ab initio quantum chemical software and computational experiments on hydrogen peroxide, disilyne, and hydrogen fluoride dimers =46riday Modeling Solvation Effects: Importance of solvation effects; Born model; self-consistent reaction fields; polarizable continuum models; case study: protonation states of phosphoramide mustard anticancer drugs Protein homology modeling: Need to predict structure from sequence; overview of information available; meaning of homology, low vs. high; high homology models; threading; multiple sequence alignment Computer lab session: Mini-research project using computational chemistry software Saturday Miscellaneous Modeling Topics: Commercially available modeling software; optimization methods; parallel computers Computer lab session: Mini-research project using computational chemistry software REGISTRATION FORM Cornell Theory Center Introduction to Computer-aided Molecular Design Workshop July 10-13, 1996 Cornell University, Ithaca, NY Registration deadline: May 28, 1996 To apply, complete the registration form and return with payment. Priority will be given to registrations received by May 28, 1996. Payment may be sent separately for registrations that are submitted electronically. However, the registration will not be acted upon until the payment arrives. Refunds will be made to those applicants not accepted to the workshop. Refunds cannot be made after applicant is accepted. Return registration form to: Jeanne Butler, 427 Rhodes Hall, Cornell Theory Center, Ithaca, NY 14853-3801, or jeanne@tc.cornell.edu. WORKSHOP REGISTRATION FEES Academic/Government: $100 CPP Member: $250 Corporate: $400 Name: _________________________________________ Company/Institution: _________________________________________ Address: _________________________________________ Email address: _________________________________________ Telephone: _________________________________________ Academic discipline or Corporate Area of Interest: _______________________________ Status (check all that apply): __Corporate Participant __Corporate Research Institute (CRI) Member __Undergraduate Student __Graduate Student __Post-doctoral __Faculty __Smart Node Consultant __Smart Node Advisor __Smart Node Associate __CTC Collaborator (explain): __Other (explain): Do you currently have an allocation at CTC? __Yes __No __Pending If you have an allocation, or an allocation pending, please indicate: Principal Investigator: _________________________________________ If you have an allocation, please indicate: Account number: _________________________________________ Your Userid: _________________________________________ Social Security #:_________________________________________ (for new supercomputer accounts) (Submission of social security numbers is voluntary and will not affect eligibility for access to the Center's facilities. However, they are an integral part of the National Science Foundation's information system and assist in managing the Supercomputer Centers program. SSN solicited under NSF Act of 1950, as amended.) Indicate which of the following best describes you (optional): __African American __Caucasian __Asian American __Hispanic American __Native American or Alaskan Native __Other (please specify): =46or technical information about this course, contact Michael E. Colvin Center for Computational Engineering Sandia National Laboratories Livermore, CA 94551 mecolv@california.sandia.gov Cyrus Umrigar Computational Science & Engineering Research Group Cornell Theory Center Ithaca, NY 14853-3801 cyrus@tc.cornell.edu Information also available at: http://www.tc.cornell.edu/Events/comp.chem.html All trade names referenced are trademarks or registered trademarks of their respective companies. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Fri May 24 19:59:00 EDT 1996 From: Date: Fri, 24 May 1996 19:00:27 -0400 To: CHEMISTRY@infomeister.osc.edu Subject: 96.07.11 Scientific Visualization SEE ANNOUNCEMENT for 96.07.25 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-chminf-l@IUBVM.UCS.INDIANA.EDU Fri Feb 2 12:51:00 EST 1996 Date: Fri, 2 Feb 1996 12:33:40 -0500 From: John Kloss Subject: 96.07.14 National Chemical Information Symposium To: ------------------------------------------------------------------ For more information about NCIS, please visit our Web site at: http://members.aol.com/ncis1996/ ------------------------------------------------------------------ NATIONAL CHEMICAL INFORMATION SYMPOSIUM (NCIS) July 14-18, 1996 College of Charleston, Charleston, SC. A CALL FOR POSTERS ------------------ NCIS is sponsored by the American Chemical Society's Division of Chemical Information (CINF). This symposium will bring together end-users and information professionals from industry, academia, government and the public, in a relaxed and affordable university setting. One objective of the symposium is to provide a basic forum for the free exchange of ideas. To best provide for this exchange, various technical programs and social events have been planned. Posters are invited from researchers and others interested in the area of Chemical Information. Poster presentations are a great way to reach a large audience without losing the intimacy of talking one-on-one. Please send an abstract on an ACS abstract form to: John Kloss Bristol-Myers Squibb P.O. Box 4000 Princeton, NJ 08543-4000 If you need an abstract form, please contact me at the above address, or at [e-mail] kloss@bms.com [phone] 609-252-5284 [fax] 609-252-6280. Vendors interested in participating in the Monday afternoon (July 15) Vendor Exhibition are asked to contact Jacqueline Macia at: Jacqueline Macia Chapman & Hall 115 5th Ave. New York, NY 10003 [e-mail] jamacia@cpcug.org [phone] 301-699-7777 [fax] 301-699-1110 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Fri May 24 19:59:00 EDT 1996 From: Date: Fri, 24 May 1996 19:00:27 -0400 To: CHEMISTRY@infomeister.osc.edu Subject: 96.07.15 Electronic Structure Methods in Chemistry Reply-To: Dr. James F. Harrison The Chemistry Department, Michigan State University offers two workshops Concepts, Techniques & Applications of Electronic Structure Methods in Chemistry FOR MORE INFO SEE: 96.07.22 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Fri May 24 19:59:00 EDT 1996 From: Date: Fri, 24 May 1996 19:00:27 -0400 To: CHEMISTRY@infomeister.osc.edu Subject: 96.07.18 Scientific Visualization SEE ANNOUNCEMENT for 96.07.25 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Fri Oct 20 16:16:00 EDT 1995 Date: Fri, 20 Oct 1995 13:23:08 -0600 (CST) From: "Anthony J. Duben" Subject: 96.07.21 Summer Computer Simulation Conf To: chemistry@ccl.osc.edu Message-id: <20OCT95.14456615.0036.MUSIC@SEMOVM> Call for Papers -- 1996 Summer Computer Simulation Conference "Simulation, The Path through the Forest" July 21 - 25, 1996 Portland Hilton Portland OR sponsored by the Society for Computer Simulation You are cordially invited to participate in the 1996 Summer Computer Simulation Conference. SCSC '96 will feature contributions in all aspects of simulation and modeling related to discrete, continuous, and combined systems. Sessions will be organized to discuss current modeling and simulation practice, innovative approaches and research results. There will be contributed articles, state of the art reviews, tutorials, especially on simulation languages and environments, panels, professional development seminars, and a variety of exhibits by software vendors and publishers. SCSC '96 areas of interest include: Foundations of Simulation AI based simulation Computational Intelligence Distributed / Parallel Simulation Machine Learning Multimedia Object-Oriented Simulation Optimization Simulation Languages, Environments, and Methodologies Verification, Validation, and Accreditation Visualization and Virtual Reality Applications of Simulation Aerospace Land Vehicles Autonomous Systems and Robotics Computer Architecture Computer Systems and Networks Defense Systems Distributed Systems Environmental Applications Manufacturing Applications Physical and Chemical Sciences Engineering Applications Process Control Education and Training Applications Telecommunications Transportation Systems Submit four (4) copies of double-spaced abstracts or papers with a cover letter stating the name, address (postal and electronic), and phone and fax numbers of each author as well as the designated contact author to Society for Computer Simulation (SCSC '96) 4848 Ronson Court Suite L San Diego CA 92111-1810 Timetable: Dec 1, 1995, Two page Abstract due Feb 2, 1996, Notice of acceptance Apr 26, 1996, Camera ready manuscripts due. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Fri May 24 19:59:00 EDT 1996 From: Date: Fri, 24 May 1996 19:00:27 -0400 To: CHEMISTRY@infomeister.osc.edu Subject: 96.07.22 Electronic Structure Methods in Chemistry Reply-To: Dr. James F. Harrison The Chemistry Department, Michigan State University offers two workshops Concepts, Techniques & Applications of Electronic Structure Methods in Chemistry & Scientific Visualization Summer 1996 Schedule Concepts, Techniques & Applications of Electronic Structure Methods in Chemistry July 8, 9 & 10 July 15, 16 & 17 July 22, 23 & 24 Scientific Visualization July 11 &12 July 18 & 19 July 25 & 26 *** The two workshops are independent and may be taken individually *** Workshop Sponsors College of Natural Science Department of Chemistry Center for Fundamental Materials Research Crop and Food Bioprocessing Center MSU is an Affirmative Action/Equal Opportunity Institution ---------------------------------------------------------------------------- Concepts, Techniques & Applications of Electronic Structure Methods in Chemistry An intensive three day workshop on the application of modern electronic structure methods to chemistry. The workshop consists of lectures which provide an overview of theoretical techniques and laboratory sessions in which participants receive hands-on experience on a wide variety of chemical problems using the techniques discussed in lecture. An important goal of this workshop is to develop a sense of which computational techniques are appropriate for a particular problem and when computation may not be the best approach. The capabilities, limitations and characteristics of several electronic structure codes including Gaussian 92, GAMESS, SPARTAN, and DMol will be discussed and demonstrated. This workshop will be of interest to professionals in Chemistry, Biochemistry, or Materials Science who use or make use of the results of computational chemistry in their work. Each participant will have exclusive use of a Silicon Graphics workstation during the workshop and enrollment will be limited to six participants/course, ensuring individual attention. Course Fee $600 Fee includes tuition, lecture and laboratory materials. A limited number of partial tuition scholarships are available to faculty from four-year colleges. Workshop Instructor Dr. James F. Harrison, Professor, Department of Chemistry, Michigan State University received his Ph.D. from Princeton University in 1966, and was an NSF postdoctoral fellow at Indiana University from 1966 to 1968 when he joined the faculty in Chemistry at MSU. He has twenty five years experience in teaching theoretical chemistry at all levels of the chemistry curriculum. He has published 90 papers on various aspects of computational chemistry. Workshop Structure There will be lectures each day from 8:30 a.m. until noon and a laboratory session from 1:30 until 5:30 p.m. Included will be an optional laboratory in the evening from 7:30 until 10:00 p.m. during which participants can work on problems of their own with the guidance of the workshop instructor. Topics to be discussed include: Restricted and unrestricted Hartree-Fock theory and applicability Basis sets and the reliability of a calculation Geometry optimization and vibrational frequencies Density Functional theory and its applications Electron density and electrostatic potentials Semi-empirical methods: when to use one and why Moller-Plesset perturbation theory and configuration interaction: when to use them Multiconfiguration self-consistent field (MCSCF) Comparison of functionality of various codes including Gaussian 92, GAMESS, SPARTAN and DMol ---------------------------------------------------------------------------- 1996 Summer Workshops Registration Form ---------------------------------------------------------------------------- Participants may register by returning the following form or electronically. (http://www.cem.msu.edu/sumws/sumws.html) However, payment must be submitted as described below. Name: --------------------------------------------------------------------- Affiliation: -------------------------------------------------------------- Address (First Line): ----------------------------------------------------- Address (Second Line): ---------------------------------------------------- State: -------------------------------------------------------------------- Zip: ---------------------------------------------------------------------- Telephone: ---------------------------------------------------------------- Email: -------------------------------------------------------------------- Fax: ---------------------------------------------------------------------- Please indicate first, second or third choice: Electronic Structure Fee: $600 Visualization Fee: $400 July 8-10 July 11-12 -------------- --------------- July 15-17 July 18-19 -------------- --------------- July 22-24 July 25-26 -------------- --------------- Make checks payable to: "Michigan State University", in U.S. funds. Workshop fees include tuition, lecture, and laboratory materials. A limited number of partial tuition scholarships provided by the Materials Research Science and Engineering Center (MRSEC) and the office of the Vice Provost for University Outreach are available to faculty from four-year colleges. All workshop sessions are limited to six participants, and spaces are reserved based on receipt of this completed form and prepaid workshop fee(s). All registrations must be received by June 21. Complete housing reservation information and workshop details will follow upon workshop confirmation. For further information or to arrange special handicapper accommodations Mail registration form and please contact: fees to: Professor James F. Harrison MSU College of Natural Science Chemistry Department Outreach Programs Michigan State University 215 North Kedzie Lab East Lansing, MI 48824-1322 East Lansing, MI 48824 Phone: 1-517-355-9715 ext. 295 Fax: 1-517-353-1793 email: harrison@cemvax.cem.msu.edu Deadline: June 21 MSU is an Affirmative Action/Equal Opportunity Institution [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-mol-diversity@LISTSERV.ARIZONA.EDU Wed Feb 28 08:50:00 EST 1996 Date: Wed, 28 Feb 1996 08:37:49 EST From: Wendy Warr Subject: 96.07.22 2nd Combinatorial Synthesis Symposium To: SECOND COMBINATORIAL SYNTHESIS SYMPOSIUM University of Exeter, England, July 22-25, 1996 Speakers include R. Armstrong, D. Campbell, Affymax A. Ferguson, Tripos I. Hughes SB D. Gani, University of St. Andrews C. Newton, RPR D. Rees, Organon A. Smith, Merck, Sharp and Dohme K. Spear, Chiron Unnamed, Glaxo Wellcome M. Bradley, of Southampton P. Doyle, Glaxo Wellcome G. Lowe, Oxford University M. Kurth, University of California J. Peterson, Panlabs S. Shuttleworth, Chiroscience M. Sofia, Transcell N. Turner, University of Edinburgh M. Shapiro, Sandoz A. Mjalli, Ontogen Contact Anne Chammings, C. E. T., University of Exeter, Cotley, Streatham Rise, Exeter, Devon, EX4 4PE, UK tel. +44 (0)1392 411906 fax +44 (0)1392 436082 e-mail A.Chammings@exeter.ac.uk [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From huang@nissan.wavefun.com Mon Apr 29 14:07:00 EDT 1996 From: "Wayne Huang" Message-Id: <9604291106.ZM21324@nissan.wavefun.com> Date: Mon, 29 Apr 1996 11:06:17 -0700 Reply-To: huang@wavefun.com X-Mailer: Z-Mail (3.2.2 10apr95 MediaMail) To: CHEMISTRY@infomeister.osc.edu, sparlist@nissan.wavefun.com Subject: 96.07.24 Computational Chemistry Workshops ------------------------------------ | COMPUTATIONAL CHEMISTRY WORKSHOP | ------------------------------------ Intensive 3-day workshops focus on application of modern electronic structure methods to chemistry. Lectures will describe underlying theory, assess performance of modern electronic structure methods, outline practical strategies for doing calculations, and illustrate results of applications to diverse chemical problems. Laboratories provide hands-on experience using a wide selection experiments, as well as ample time to explore your own chemistry. Visualization and animation will also be presented for both educational demonstration and research presentation. Here are the summary of workshop information: _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ _/ _/ _/ COMPUTATIONAL CHEMSITRY WORKSHOPS _/ _/ _/ _/ Format: 3-day intensive workshop on electronic structure _/ _/ methods and applications, and hands-on molecular _/ _/ modeling laboratory on individual workstations. _/ _/ It will provide: _/ _/ _/ _/ o Concise summary of modern electronic structure _/ _/ methods _/ _/ o Assessment of range and performance of their _/ _/ applications _/ _/ o Hands-on experience in molecular modeling _/ _/ o Graphical Analysis of results _/ _/ o Visualization and animation of structures and _/ _/ reactions _/ _/ _/ _/ Schedule: June Workshop (1): June 12-14, 1996 (full) _/ _/ June Workshop (2): June 26-28, 1996 (full) _/ _/ July Workshop: July 24-26, 1996 _/ _/ September Workshop: September 4-6, 1996 _/ _/ November Workshop: November 6-8, 1996 _/ _/ _/ _/ Instructors: Lecture Section - Dr. Warren Hehre _/ _/ Lab Section - Dr. Wayne Huang _/ _/ _/ _/ Location: Wavefunction, Inc. Irvine, California, USA _/ _/ _/ _/ Fee: $1000 (50% off for academics, $500), which _/ _/ includes course registration, five computational _/ _/ textbooks and one animated CD-ROM, all breakfasts _/ _/ and lunches. _/ _/ _/ _/ Textbooks: o "Chemistry with Computation", Warren Hehre & _/ _/ Wayne Huang, 1995. _/ _/ _/ _/ o "A Laboratory Book of Computational Organic _/ _/ Chemistry", Warren Hehere, Alan Shusterman & _/ _/ Wayne Huang, 1996. _/ _/ _/ _/ o "Experiments in Computational Organic Chemistry"_/ _/ Warren Hehre, Lonnie Burke, Alan Shusterman and _/ _/ William Pietro, 1993. _/ _/ _/ _/ o "A Short Course in Modern Electronic Structure _/ _/ Methods", Warren Hehre, 1995. _/ _/ _/ _/ o Educational CD-ROM "SpartanLive - Visualization _/ _/ of Chemical Structures and Reactions", Tom Hehre_/ _/ Lonnie Burke, Wayne Huang & Warren Hehre, 1995. _/ _/ _/ _/ o "Practical Strategies for Electronic Structure _/ _/ Calculations", Warren Hehre, 1995. _/ _/ _/ _/ Information: Workshop WWW: http://www.wavefun.com/workshop.html_/ _/ or contact Wayne Huang for further information _/ _/ including detailed brochure and course curriculum._/ _/ Tel: (714)955-2120 Fax: (714)955-2118 _/ _/ E-mail: workshop@wavefun.com _/ _/ _/ _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ (Sorry for the bandwidth) -- +---------------------------------------------------------------------+ | Wayne Huang, Ph.D. | 18401 Von Karman, Suite 370 | | Computational Chemist | Irvine, California 92715 | | Wavefunction, Inc. | (714)955-2120 Fax: (714)955-2118 | | huang@wavefun.com | World Wide Web: http://wavefun.com | +---------------------------------------------------------------------+ [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Fri May 24 19:59:00 EDT 1996 From: Date: Fri, 24 May 1996 19:00:27 -0400 To: CHEMISTRY@infomeister.osc.edu Subject: 96.07.25 Scientific Visualization Reply-To: Dr. James F. Harrison The Chemistry Department, Michigan State University offers two workshops Concepts, Techniques & Applications of Electronic Structure Methods in Chemistry & Scientific Visualization Summer 1996 Schedule ---------------------------------------------------------------------------- Scientific Visualization An intensive 2 day workshop on the methods and techniques of scientific visualization. The workshop consists of lectures on visualization topics followed by a laboratory in which participants will gain practical experience in applying the concepts discussed in lecture. The workshop will be especially valuable to scientists and engineers who are interested in using visualization techniques in their data analysis and who want an overview of the procedures, scope, and limitations of scientific visualization. We will focus on the use of the visualization program Iris Explorer, which provides a powerful environment for visualizing 2- and 3-dimensional data sets using procedures that are independent of the means used to generate the data files being visualized. Each participant will have exclusive use of a Silicon Graphics workstation during the workshop and enrollment will be limited to six participants per course, ensuring individual attention. Course Fee $400 Fee includes tuition, lecture and laboratory materials. A limited number of partial tuition scholarships are available to faculty from four-year colleges. Workshop Instructors Mr. David Young, graduate assistant, Department of Chemistry, Michigan State University has degrees from MSU in Computational Mathematics and Chemistry and is working on his Ph.D. in Theoretical Chemistry. He has 4 years experience in using and teaching visualization techniques to undergraduate and graduate students in a variety of disciplines. Mr. Paul Reed, computer specialist, Department of Chemistry, Michigan State University has a B.S. in Computer Science from MSU and is working on his masters degree in Computer Science. He has five years experience in scientific visualization and has played a leading role in the development of the MSU Chemistry Visualization Facility. Dr. James F. Harrison (see previous page). Workshop Structure There will be a one-hour lecture and a three-hour laboratory each morning (8:00-12 noon) and afternoon (1:30-5:30) Topics to be discussed include: Explorer basics (modules, maps, libraries, linking modules, terminology) Building maps (data types, linking, strategy) Rendering (lights, colors, render modes, display modes) DataScribe (templates, glyphs, arrays, lattices, icons, procedure, limitations) Advanced Explorer topics (loops and scripting, building modules, customizing the setup parameter functions) Types of visualizations, (structure, 1D, 2D, 3D, vector quantities, animations) Colorizations (HSV vs. RGB, linear and nonlinear colormaps) ---------------------------------------------------------------------------- 1996 Summer Workshops Registration Form ---------------------------------------------------------------------------- Participants may register by returning the following form or electronically. (http://www.ccem.msu.edu/sumws/sumws.html) However, payment must be submitted as described below. Name: --------------------------------------------------------------------- Affiliation: -------------------------------------------------------------- Address (First Line): ----------------------------------------------------- Address (Second Line): ---------------------------------------------------- State: -------------------------------------------------------------------- Zip: ---------------------------------------------------------------------- Telephone: ---------------------------------------------------------------- Email: -------------------------------------------------------------------- Fax: ---------------------------------------------------------------------- Please indicate first, second or third choice: Electronic Structure Fee: $600 Visualization Fee: $400 July 8-10 July 11-12 -------------- --------------- July 15-17 July 18-19 -------------- --------------- July 22-24 July 25-26 -------------- --------------- Make checks payable to: "Michigan State University", in U.S. funds. Workshop fees include tuition, lecture, and laboratory materials. A limited number of partial tuition scholarships provided by the Materials Research Science and Engineering Center (MRSEC) and the office of the Vice Provost for University Outreach are available to faculty from four-year colleges. All workshop sessions are limited to six participants, and spaces are reserved based on receipt of this completed form and prepaid workshop fee(s). All registrations must be received by June 21. Complete housing reservation information and workshop details will follow upon workshop confirmation. For further information or to arrange special handicapper accommodations Mail registration form and please contact: fees to: Professor James F. Harrison MSU College of Natural Science Chemistry Department Outreach Programs Michigan State University 215 North Kedzie Lab East Lansing, MI 48824-1322 East Lansing, MI 48824 Phone: 1-517-355-9715 ext. 295 Fax: 1-517-353-1793 email: harrison@cemvax.cem.msu.edu Deadline: June 21 MSU is an Affirmative Action/Equal Opportunity Institution [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From amber-request@cgl.ucsf.EDU Wed Jan 3 14:40:00 EST 1996 From: "Marcela Madrid" Message-Id: <9601031424.ZM8253@gardel.psc.edu> Date: Wed, 3 Jan 1996 14:24:22 -0500 To: amber@cgl.ucsf.EDU Subject: 96.08.07 Molecular Mechanics and Dynamics workshop Methods and Applications of Molecular Mechanics and Dynamics to Molecules of Biological Interest; August 7-10, 1996. Instructors include Prof. Peter A. Kollman, UCSF, Dr. David Case, the Scripps Research Institute, Thomas Cheatham, UCSF, and Bill Ross, UCSF. General aspects of molecular mechanics and dynamics theory and software will be discussed. The program AMBER will be utilized extensively in demonstrations. For additional information on Biomedical Workshops, please refer to http://www.psc.edu/biomed/workshops.html [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From moncrief@mailer.scri.fsu.edu Thu May 2 08:30:00 EDT 1996 Date: Thu, 2 May 1996 08:20:29 -0400 To: jkl@osc.edu Subject: 96.08.12 NATO ASI "Computational Molecular Science" Cc: moncrief@mailer.scri.fsu.edu, sw3@unichem.cc.rl.ac.uk NATO Advanced Study Institute ------ Problem Solving in COMPUTATIONAL MOLECULAR SCIENCE Molecules in Different Environments ------ Bad Windsheim, Germany 12th - 22nd August, 1996 Organized by GHF Diercksen, Max-Planck-Institut fur Astrophysik, Garching S. Wilson, Rutherford Appleton Laboratory, Oxon Scientific Programme. This NATO Advanced Study Institute aims to provide researchers in the molecular sciences with the necessary background to make intelligent use of the computational methods available by performing reliable calculations of an appropriate accuracy and making a considered interpretation of the data so obtained. In pursuit of this objective, the traditional methodology-orientated approach to the subject will be abandoned in favour of applications-orientated lecture courses. The lectures will be of two types: (i) descriptions of recipes for practical investigations, (ii) reviews of the physical content of tractable computational methods. The lecture courses describing recipes for attacking particular problems will cover:- * Fine and hyperfine structure; spin properties of molecules * Rydberg spectra of atoms, molecules and clusters * Electronic spectra of large molecules * Molecular properties and spectra in solution * Heterogeneous catalysis * Chemical reactions on surfaces * Nuclear magnetic resonance studies The lecture courses reviewing the physical content of computational methods will include:- * Molecular properties in different environments * Ab initio quantum chemical methods * Semi-empirical quantum chemical methods * Relativistic quantum chemical methods * Models for simulating molecular properties in condensed systems Substantial periods will be made available for discussions and informal seminars since these activities have been found to be an invaluable adjunct to the formal lecture courses at previous Advanced Study Institute in this area. Lecturers The faculty of the Advanced Study Institute will include: * C.R.A. CATLOW, The Royal Institution, London * G.H.F. DIERCKSEN, Max-Planck-Institut fur Astrophysik, Garching * J. GAUSS, Universitat Karlsruhe * J. KARWOWSKI, Nicholas Copernicus University, Torun * M. KARELSON, University of Tartu * C. MARIAN, Universitat Bonn * B.T. SUTCLIFFE, University of York * S. WILSON, Rutherford Appleton Laboratory * M.C. ZERNER, University of Florida Accommodation Accommodation has been arranged at the Kongress_Hotel Residenz, Bad Windsheim. The cost of full board and accommodation in shared double rooms for the entire Advanced Study Instiute is DM1430 per person. For a single room the cost is DM 1760. Bad Windsheim is a small town located about 55 km from Nurnberg and conveniently reached from the international airport at Nurnberg. Participants who plan to be accompanied by their spouse or families should arrange additional accommodation directly with Kongress-Hotel Residenz, Erkenbrechtallee, D-8532 Bad Windsheim (Tel: 0 98 41/91-1; Fax: 0 98 41 9 16 63) Applications All applications and correspondence should be addresses to Dr. S. Wilson, Rutherford Appleton Laboratory, Chilton, Oxfordshire OX11 0QX, U.K.; Fax +44-1235-446626; e-mail: nato@rl.ac.uk; http://violet.cc.rl.ac.uk/sw3/nato.html. Since attendance is limited to about 65 persons, early application is encouraged and should in no case be received later than 31st May, 1996. Applications can be made on the form below. In the case of junior scientists and students at least one letter of recommendation is required. Funds are available to cover part of the subsistence expenses of the participants from NATO Countries and from NATO Co-operation Partner Countries. It is anticipated that participants should be able to obtain grants covering their travel expenses and part of their living expenses from their institutions. There is no registration fee but a deposit of DM100 will be charged in advance on acceptance. Cheques should be made payable to "NATO ASI, Bad Windsheim. U.S. participants may be eligible for travel awards from the National Science Foundation. "To be eligible for a travel award, an individual must be a United States citizen or permanent resident alien, and must not have earned a Ph.D. earlier than three years prior to the ASI. In addition, attendance at the Institute must constitute the nominee's primary purpose for travel to Europe, and nominees must use a U.S. flag carrier when such a service is available." Successful applicants will be informed by the end of June, 1996. Application Form Surname First name(s) Title Age Sex Nationality Address Academic qualifications Field of research Publications Does your participation depend on support from NATO funds ? Yes/No If "Yes", indicate minimum support required Applications should be sent, as soon as possible, and certainly before 31st May, 1996, to nato@rl.ac.uk [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Fri Dec 1 14:47:00 EST 1995 Subject: 96.08.13 3rd UNAM-Cray Supercomputing Conference To: CHEMISTRY@infomeister.osc.edu From: gerardo@houston.cray.com (Gerardo Cisneros) ========== for more info check: ======================== http://www.super.unam.mx/super/symposium/simposio96.html ======================================================== +---------------------------------------------------------------+ | | | ----THIRD UNAM-CRAY SUPERCOMPUTING CONFERENCE---- | | ----------------------------------------- | | | | | | C O M P U T A T I O N A L C H E M I S T R Y | | | | | | A symposium to be held in Mexico City | | from August 13th through the 16th, 1996 | | | | First Announcement (Please post and circulate) | | Abstract deadline: 4 February 1996 | | extended untill March 3, 1996 | +---------------------------------------------------------------+ SCIENTIFIC COMITTEE/INVITED SPEAKERS: Dr. Ren\'e Ba\~nares-Alc\'antara, University of Edinburgh, UK Dr. Ludger Br\"ull, Bayer AG, Germany Dr. Carlos Bunge, Instituto de F\'{\i}sica, UNAM, M\'exico Dr. Michel Dupuis, Pacific Northwest Laboratory, USA Dr. Roger Elliott, Oxford University, UK Dr. Charlotte Froese Fischer, Vanderbilt University, USA Dr. Per-Olov L\"owdin, Uppsala University, Sweden, and U. of Florida, USA Dr. Matti Manninen, University of Jyv\"askyl\"a, Finland Dr. Octavio Novaro, Instituto de F\'{\i}sica, UNAM, M\'exico Dr. Dennis R. Salahub, University of Montreal, Canada Dr. Mark A. Stadtherr, University of Illinois at Urbana-Champaign, USA Dr. Michael D. Zerner, University of Florida, USA ORGANIZING COMITTEE: Dr. Alberto Alonso, Direcci\'on General de Servicios de C\'omputo Acad\'emico (DGSCA), UNAM Dr. Enrique R. Baz\'ua, Facultad de Qu\'{\i}mica, UNAM Dr. Miguel Castro, Facultad de Qu\'{\i}mica, UNAM Dr. Juan Antonio Cogordan, Instituto de Qu\'{\i}mica, UNAM Dr. Gerardo Cisneros S., Cray Research de M\'exico, S.A. de C.V. Dr. Alejandro Pisanty, Comit\'e Asesor de C\'omputo, UNAM Dr. Chumin Wang Chen, Instituto de Materiales, UNAM ----------------------------------------------------------- The goal of the supercomputing conference on Computational Chemistry is to address the state-of-the-art in computational methodologies in chemistry and chemical engineering. Emphasis will be made on the problems that arise when the studied systems are large or when chemically accurate calculations are desired, and when attempts are made to include in the calculations most of the effects (solvent, electric fields, etc.) that surround a molecule or system in a real situation. We hope that this event will offer an opportunity for a critical review of the most recent advances in quantum chemistry and process modelling methodologies as well as help to provide orientation in the search for guidelines and future trends in the field. TOPICS I. Ab initio, DFT, semiempirical, and other methods for the calculation of the electronic structure and properties of atoms, molecules and solids. II. Simulations of molecules and solids by molecular dynamics and MonteCarlo methods. III. Catalysis -- ligand activation in homogenous and heterogeneous systems. IV. Chemical Engineering process modelling. ----------------------------------------------------------- REGISTRATION The conference registration fee is US$300.00 which includes a copy of the proceedings and a ticket for the closing dinner. A limited number of grants for partial support of attendance and/or travel expenses will be available. Please indicate if you need financial assistance before May 3, 1996. Please fill in the following form and return by e-mail to: simposio@servidor.unam.mx +---------------------------------------------------------------+ | REGISTRATION FORM | | | | ----THIRD UNAM-CRAY SUPERCOMPUTING CONFERENCE---- | | ----------------------------------------- | | | | | | C O M P U T A T I O N A L C H E M I S T R Y | | | | | | A symposium to be held in Mexico City | | from August 13th through the 16th, 1996 | | | +---------------------------------------------------------------+ Name (last, first): E-mail address: Institution: Address: Phone: Fax: Do you intend to present a contribution? Yes ____ No ____ Title of contribution: DEADLINE FOR ABSTRACT SUBMISSION: 4 February 1996 (E-MAIL SUBMISSION PREFERRED). DEADLINE FOR FULL PAPERS: 13 August 1996 ---------------------------------------------------------------------- Contact Address: 3rd UNAM-CRAY Supercomputing Conference DGSCA/UNAM Apdo. Postal 20-059 01000 Mexico, D.F. MEXICO Electronic Mail: simposio@servidor.unam.mx Fax: (+52+5) 622-8043 ----------------------------------------------------------------------- Announcement submitted by -- Dr. Gerardo Cisneros |Cray Research de M'exico, S.A. de C.V. Technical Services Mgr. |Tuxpan 10-403, Col. Roma Sur gerardo@cray.com |06760 M'exico, D.F. (+52+5)622-8584 |MEXICO [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Fri Mar 1 14:18:00 EST 1996 From: Date: Fri, 01 Mar 1996 10:10:29 -0500 (EST) Subject: 96.08.14 Molecular Modeling In the Classroom Symposium To: chemistry@osc.edu "Molecular Modeling in the Classroom" A Symposium for Exchange of Ideas, Problems and Success Stories Regarding the Integration of Molecular Modeling into the Chemistry Curriculum To be held at the New England Regional Meeting of the ACS, Wednesday and Thursday, August 14th and 15th. Danbury, Connecticut. Have you begun to use a modeling programs in your organic, biochemistry, physical or inorganic courses? What have you been using? How have your students responded? Would you like to discuss the efforts of others in this area? The Symposium will include formal presentations (What works, What doesnUt work) and RbreakoutS sessions dedicated to simply exchanging ideas. INTERESTED? Want to present a Paper? Send a brief description of your proposed topic to the Program Chair for the NERM Meeting. Include your name, title, contact address and phone, and wether you prefer a paper or poster. Al Adler Department of Chemistry WCSU, Danbury CT 06810 (203) 938-2920 fax (203) 938-9541 OR you can respond directly to the Symposium Chair (email is fine): L. Kraig Steffen Dept. of Chemistry Fairfield University Fairfield, CT 06430 203 254 - 4000 x 2254 203 254 4034 (fax) email: lsteffen@fair1.fairfield.edu CHECK OUT the Western Connecticut WWW page for more information: WWW: http://192.160.244.139/chem/nerm26.html ------------------------------------------------------------- Here is the Final Program for the 3rd UNAM-CRAY Supercomputing Conference, "Computational Chemistry". This information, along with abstracts, is available on the WWW at http://www.super.unam.mx/super/symposium/simposio96.html A registration form and hotel information are included. We hope to see you in Mexico. Saludos, Gerardo -- Dr. Gerardo Cisneros |Cray Research de Mexico, S.A. de C.V. Senior Scientist |Insurgentes Sur 1685-704, Col. Guadalupe Inn gerardo@cray.com |01020 Mexico, D.F. (+52+5)622-8584 |MEXICO ------------------------------------------------------------------------- Monday, August 12 Afternoon-Evening: Registration, Royal Hotel Pedregal 20:00 Welcoming Cocktail, Royal Hotel Pedregal - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Tuesday, August 13 8:30 Opening ceremony Auditorio "Carlos Graef", Amoxcalli, Facultad de Ciencias, Universidad Nacional Aut\'onoma de M\'exico (UNAM) 9:00 (Invited talk) Per-Olov L\"owdin, University of Uppsala and University of Florida "On the Use of Resolvent Methods and Inner Projections in the Development of Computational Quantum Chemistry in the Future" 10:00 Claudia Mancera, J. A. Cogordan and Roberto Martinez, UNAM "Molecular Dynamics Simulations of B-DNA Intercalator Complexes" 10:30 Carlos Kubli-Garfias, UNAM "Ab Initio Study of Testosterone Conformers" 11:00 Coffee Break 11:30 (Invited talk) Dennis R. Salahub, University of Montreal "Opportunities for HPCC Involving DFT" 12:30 Jorge Seminario, University of New Orleans "A Combined DFT/MD Procedure for the Study of Energetic Materials" 13:00 Ang\'elica Zacar\'\i as and Miguel Castro, UNAM "Density Functional Study of Fe-N$_2$, Fe$_2$-N$_2$ and Fe$_2$S$_2$-N$_2$" 13:30 Lunch Break 15:30 (Invited talk) R. J\'auregui, C.F. Bunge and E. Ley-Koo, UNAM "Theory of the N-electron Dirac equation with two-body interactions" 16:30 Coffee Break 17:00 Ajay C. Limaye, University of Pune "Parallel MP2 Energy Evaluation: A Simulated Shared Memory Approach on Distributed Memory Parallel Machines" 17:30 B. Dietz, T. H. Seligman and M. Lombardi, UNAM "The Rydberg Molecule: A Model Case for the Study of Chaos in Structure and Scattering" - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Wednesday, August 14 9:00 (Invited talk) Ludger Br\"ull, Bayer AG "Optimization of entire chemical production plants" 10:00 Diana Guenzburguer, Centro Brasileiro de Pesquisas Fisicas "Electronic structure and hyperfine properties of molecules and solids by cluster methods" 10:30 Andrea Gerson, University of South Australia "The Surface Modification of Kaolinite using Water Vapour Plasma" 11:00 Coffee Break 11:30 (Invited talk) Roger Elliott, Oxfor University "The development of supercomputing in the UK---past, present and future?" 12:30 Marek T. Michalewicz and Roger W. Brown, CSIRO and Cray Research, Inc. "Electronic Structure Computations of Very Large Non-Periodic Atomic Systems on PVP and MPP CRAY Architectures" 13:00 M. Cruz, M. R. Beltr\'an, C. Wang and J. Tag\"ue\~na-Mart\'\i nez, UNAM "Computational Modelling of Electronic and Optical Properties in Porous Silicon" 13:30 Lunch Break 15:30 (Invited talk) Charlotte Froese Fischer, Vanderbilt University "Large Scale Atomic Structure Calculations" 16:30 Coffee Break 17:00 Elena Charro and Inmaculada Mart\'{\i}n, Universidad de Valladolid "Systematic Trends of Silicon Sequence: a Relativistic Quantum Defect Orbital Study" 17:30 Gerardo Cisneros and Carlos F. Bunge, Cray Research de Mexico and UNAM "Analysis and evaluation of CI matrices in terms of indicial structures for singly and doubly excited substitutions from a closed shell determinant" - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Thursday, August 15 9:00 (Invited talk) Mark A. Stadtherr and Jayarama U. Mallya, U. of Notre Dame and Cray Research, Inc. "Computational Strategies for Chemical Process Engineering Using Parallel/Vector Supercomputers" 10:00 G.M. Ostrovsky, Yu.M. Volin and D.V. Golovashkin, Karpov Institute of Physical Chemistry, NIFHI "Optimization of chemical processes under uncertainty" 10:30 Jason Lye, Harold S. Freeman and David Hinks, North Carolina State University "Computational Chemistry Applied to Synthetic Dyestuffs" 11:00 Coffee Break 11:30 (Invited talk) S. B. Trickey, University of Florida "Simple DFT-LSDA Modelling of the Molecular-like Aspects of Ultra-thin Film Properties" 12:30 J. F. Rivas-Silva, A. Flores-Riveros, M. Berrondo and A. Ayuela, UNAM, Brigham Young University and Technishe Universit\"at Dresden "Optical Properties of Ce$^{+3}$ Embedded in a LIGDBO crystal" 13:00 A. F. Kovalenko, UNAM "Scattering of a Carrier by a Charged Center Situated Near a Semiconductor-Insulator Interface" 13:30 Lunch Break 15:30 (Invited talk) Michel Dupuis, Pacific Northwest Laboratory "Ab Initio Study of Mixed-Valence Complexes" 16:30 Coffee Break 17:00 M.T. Michalewicz, D.A. Winkler, M. Brunger, I.E. McCarthy and W. von Niessen CSIRO, Flinders University of South Australia and Technische Universit\"at Braunschweig "A UniChem and Electron Momentum Spectroscopy Investigation into the Valence Electronic Structure of trans 1,3 Butadiene" 17:30 Sundaravel P. Ananthavel and Manjunatha S. Hegde, Indian Institute of Science "Ab-initio MO studies of Donor-Acceptor and Hydrogen Bonded Complexes" - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Friday, August 16 9:00 (Invited talk) Ren\'{e} Ba\~{n}ares-Alc\'{a}ntara, University of Edinburgh "A Model of the Chemical Engineering Design and Modelling Processes" 10:00 Luis Javier Alvarez, Jorge E. S\'anchez-S\'anchez, Javier Fern\'andez-Sanz and Jos\'e Antonio Odriozola, UNAM, Universidad de Sevilla and CSIC "A Critical Review of Gamma-Alumina Quantum Mechanical and Molecular Dynamics Studies" 10:30 Orest Pizio and Andrij Trokhymchuk, UNAM "Solution of integral equations and Monte Carlo simulations for the models of chemically associating fluids at interfaces" 11:00 Coffee Break 11:30 (Invited talk) Matti Manninen, University of Jyv\"askyl\"a (Title to be confirmed) 12:30 Simon C. Potter, Dominic J. Tildesley, Andrew N. Burgess and Steve C. Rogers University of Southampton, University of London Imperial College od Science, Technology and Medicine; and ICI Chemicals and Polymers Ltd. "Molecular dynamics simulation of difluoromethane: orthobaric densities, enthalpies and structure" 13:00 Ignacio L. Garz\'on and Alvaro Posada-Amarillas, UNAM and Universidad de Sonora "Molecular Dynamics Study of the Structural Properties of Liquid and Amorphous Ni" 13:30 Lunch Break 15:30 (Invited talk) Walter R. Johnson, University of Notre Dame "Relativistic Many-Body Calculations of Atomic Energy Levels and Transition Probabilities" 16:30 Coffee Break 17:00 Milton Medeiros and Maria Eugenia Costas, UNAM "Monte Carlo Study of a Polarizable Model for Water" 17:30 Flor Marina Poveda and Fernando Ruette, Universidad Nacional de Colombia and Centro de Qu\'{\i}mica (Venezuela) "Theoretical Modelling of Hydrogenation Reactions of CH$_n$ ($n=0, 1, 2, 3$) Fragments on a Nickel Catalyst" - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Poster I -- Tuesday and Wednesday, August 13-14. L. H. Rodr\'{\i}guez-Merino and J. F. Rivas-Silva, Universidad Aut\'onoma de Puebla "Absorption and Emission of Alkali-Halides Doped With Thalium Through HF and DFT Approaches: A Comparison" J. Carlos Ruiz-Su\'arez, J. Torres-Jim\'enez y L. G. Ruiz-Su\'arez CINVESTAV-IPN, ITESM-Morelos and UNAM "Genetic Optimization of Random Kinetic Mechanisms" Christof Jung, UNAM "The role of unstable invariant sets in chemical reactions" B. Dietz, F. Leyvraz and T. H. Seligman, UNAM "The Transition from the Harmonic Oscillator to Chaos" K. Michaelian and E. Ram\'{\i}rez-Jaramillo, UNAM "Evolving Crystals with Genetic Al\-go\-rithms" Andrij Trokhymchuk, UNAM "Application of the Integral Equation Theory for the Treatment of Long-Range Forces in Computer Simulation of Liquids with Electrostatic Interactions" Isidoro Garc\'\i a-Cruz, V\'\i ctor Uc-Rosas and Annik Vivier-Jegoux Instituto Mexicano del Petr\'oleo and Universidad Aut\'onoma Metropolitana---Iztapalapa "Model calculations for alcane hydrogen abstractions by OH radicals" Esther Agacino, Pablo de la Mora and Miguel Castro, UNAM "Theoretical Study of Carbon Clusters" Jes\'us Hern\'andez-Trujillo, Miguel Costas and Fernando Colmenares, UNAM "Pseudopotential MP2 Ab Initio Calculations of the Benzene-Hexafluorobenzene Complex" Maria Eugenia Costas, Estrella Ramos and Rodolfo Acevedo-Ch\'avez UNAM and Universidad Au\'onoma de Puebla "DFT Study of Purine-type Heterocycles: Hypoxanthine and Allopurinol" Joel Ireta and Marcelo Galv\'an Universidad Aut\'onoma Metropolitana---Iztapalapa "Plane waves basis sets in the description of diatomic anions and valence charge density" - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Poster II -- Thursday and Friday, August 15-16. Kanidtha Hansongnern, Orawan Sirichote, Robert L. Metcalf, Philip A. Lewis, Chatchai Jantaraprim and Susan Gustafson Prince of Songkla University, University of Illinois and Cray Research, Inc. "Theoretical Studies of Some Attractants as a Probe for Receptors in the Southern Corn Rootworms (SCR)" Shridhar R. Gadre, Ajay C. Limaye and Savita S. Pundalik University of Pune "Molecular Tailoring Approach for Simulation of Electrostatic Properties and Molecular Recognition Studies" "MoO3 and a theoretical electronic calculation" Donald Homero Galv\'an, UNAM Carlos Quintanar, E. Mu\~noz, R. Gleason, J. L. Bold\'u and Miguel Castro, UNAM "Density Functional Calculations for a Mn Impurity in Cubic Symmetry Sites of NaCl" Eduardo Jardon, Fernando Colmenares, Manuel Martinez-Magadan and Octavio Novaro UNAM and Instituto Mexicano del Petr\'oleo "Theoretical Study of the Interaction of the Hydrogen Molecule with Sulfur Systems of Iron and Molybdenum." Pablo de la Mora, Sabina Ruiz and Miguel Castro, UNAM "Vibrational analysis of the Cu(2)-O(4)-Cu(1)-O(4)-Cu(2) cluster of the YBa$_2$Cu$_3$O$_7$ superconductor" A. A. Huerta and J. A. Cogordan, UNAM "Analysis of Water Distribution Around DNA-Triplex Molecules" L. E. Sansores and Roberto Salced, UNAM "Electronic Structure of the 4n{$\pi$} + 4n{$\pi$} Cyclobutadienoquinone" Gerardo G. Naumis, C. Wang and R. A. Barrio, UNAM "Renormalization Approach to Electronic Properties of Large Quasiperiodic Lattices" Rene Fournier, University of Nevada Las Vegas "Theoretical study of the photoabsorption and photodetachment spectra of niobium clusters" ------------------------------------------------------------------------- REGISTRATION The conference registration fee is US$300, which includes a copy of the proceedings and a ticket for the closing dinner. There will be a reduced registration fee for students of domestic academic institutions. Please fill in the following form and return by e-mail to: simposio@servidor.unam.mx +---------------------------------------------------------------+ | REGISTRATION FORM | | | | ----THIRD UNAM-CRAY SUPERCOMPUTING CONFERENCE---- | | ----------------------------------------- | | | | C O M P U T A T I O N A L C H E M I S T R Y | | | | A symposium to be held in Mexico City | | from August 13th through the 16th, 1996 | +---------------------------------------------------------------+ Name (last, first): E-mail address: Institution: Address: Phone: Fax: ---------------------------------------------------------------------- Contact Address: 3rd UNAM-CRAY Supercomputing Conference DGSCA/UNAM Apdo. Postal 20-059 01000 Mexico, D.F. MEXICO Electronic Mail: simposio@servidor.unam.mx Fax: (+52+5) 622-8043 ----------------------------------------------------------------------- HOTEL INFORMATION A block of rooms has been reserved at the Royal Hotel Pedregal, which is a five-star hotel near the UNAM main campus. The rate per night will be Mex$494.50, Value Added Tax (15%) included. At the current rate of exchange this is about US$66.00. Transportation will be provided between the hotel and the Amoxcalli building where the conference sessions will be held. Attendees are requested to make their own reservations directly with the hotel. MAKE SURE YOU MENTION THE "UNAM-CRAY II" GROUP RATE WHEN MAKING YOUR RESERVATION. Name, address and numbers at the hotel follow: Royal Hotel Pedregal Periferico Sur 4363 Col. Jardines en la Monta~na 14210 Mexico, D.F. MEXICO Phone: (+52+5)726-9036 Fax: (+52+5)645-7964 ----------------------------------------------------------------------- [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From eising@igc.phys.chem.ethz.ch Mon May 20 16:31:00 EDT 1996 Date: Mon, 20 May 1996 15:26:28 -0400 Message-Id: From: jeanne@tc.cornell.edu (Jeanne C. Butler) Subject: 96.08.19 Wrkshp Adv. Topics in High Performance Computing +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Workshop on Advanced Topics in High Performance Computing + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Cornell Theory Center Cornell University, Ithaca, NY Monday, August 19 - Wednesday, August 21, 1996 Registration deadline: July 15, 1996 The Cornell Theory Center (CTC), a nationally funded high performance computing and communications center, is offering three days of lecture and discussion that take an in-depth look at specific topics in high performance computing. This workshop is intended for intermediate and expert parallel programmers who are actively involved in research that will benefit from the topics presented. The planned session titles are: - Multigrid Methods - Object-Oriented Methods for the Solution of Partial Differential Equations - A Parallel Partial Differential Equation Solver for Fluid Dynamics Computations - Special Topics in HPF Programming - Domain Decomposition and Parallel Code Optimization - Quantum Monte Carlo Methods for Continuum Systems - Data Explorer for Scientific Visualization - Iterative Methods For more information on this workshop and access to the registration form, please see http://www.tc.cornell.edu/Events/Advanced.Aug96/ [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From iiv@mmlds1.pha.unc.edu Thu Mar 28 23:27:00 EST 1996 Date: Thu, 28 Mar 1996 23:38:03 -0500 (EST) From: Iosif Vaisman To: CCL Subject: 96.08.20 ACS Course in Molecular Modeling: Methods and Techniques The American Chemical Society Short Course Molecular Modeling: Methods and Techniques Two Sessions: May 21-24, 1996 and August 20-23, 1996 Laboratory for Molecular Graphics and Theoretical Modeling College of Pharmacy, University of Texas at Austin Eleven previous four-day "hands-on" short courses have been offered with over 275 registrants from diverse backgrounds in the chemical, biological, and biomedical fields of research and teaching. Each student will have their own Silicon Graphics workstation and access to desktop computers for the duration of the short course. There will be daily "hands-on" laboratory sessions so YOU can work with state-of-the-art hardware and software. Topics: Molecular Mechanics Calculations, Molecular Mechanics Parameterization, Quantum Mechanics Calculations, Conformational Searching, Drug Design, Pharmacophore Development, 3D Databases, 3D Searching Strategies, and Combinatorial Chemistry Concepts Who Should Attend? Anyone wanting to know more about molecular structure calculations, pharmacophore design, 3D database searching, and structure-function relationships. The course has been designed primarily for experimental scientists in industry or academics with a background in the chemical, biological, and/or biomedical sciences. Software: MM2/MM3, SYBYL, INSIGHT/DISCOVER, QUANTA/CHARMm, SPARTAN, ISIS, CONCORD, CAChe, and more Lecturers J. Phillip Bowen (University of Georgia) Norman L. Allinger (University of Georgia) Dennis Liotta (Emory University) Alex Tropsha (University of North Carolina) Warren Hehre (Wavefunction, Inc.) Bob Pearlman (University of Texas at Austin) Osman Guner (Molecular Design) Call the ACS Education Services/Short Course Office at (800) 227-5558 or (202) 872-4508 or FAX (202) 872-6336 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-chemistry@osc.edu Tue May 7 15:20:00 EDT 1996 Date: Tue, 7 May 1996 15:18:36 -0400 (EDT) From: Marcella Madrid To: chemistry@osc.edu Subject: 96.08.25 Sequence Analysis workshops offered at the PSC NUCLEIC ACID AND PROTEIN SEQUENCE ANALYSIS WORKSHOPS FOR BIOMEDICAL RESEARCHERS PITTSBURGH SUPERCOMPUTING CENTER Biomedical Workshops offered by the Pittsburgh Supercomputing Center typically consist of theoretical lectures taught by leaders in the respective scientific discipline, and extensive hands-on computer sessions. During the computer sessions, participants are able to work on the examples provided or on their own experimental data. Attendance is limited to 20 participants to allow one-on-one instruction and encourage scientific interactions and discussions. Researchers nationwide are invited to apply. For additional information, please refer to http://www.psc.edu/biomed/workshops.html CONTACT INFORMATION: Nancy Blankenstein, Biomedical Program Assistant, (412)268-4960, blankens@psc.edu The following two Sequence Analysis workshops will be offered this summer: *****ADVANCED NUCLEIC ACID AND PROTEIN SEQUENCE ANALYSIS: August 25-28.****** Open to researchers who have previously attended one of the PSC's annual "Nucleic Acid and Protein Sequence Analysis" workshops or who have appreciable experience with computerized sequence analysis. The workshop will build on previous experience to teach techniques for analyzing families and superfamilies of genes and proteins. Leaders are: Dr Stephen H. Bryant, National Center for Biotechnology Information, National Library of Medicine Dr. Michael Gribskov, San Diego Supercomputer Center and Dr. Hugh B. Nicholas Jr., Pittsburgh Supercomputing Center. Financial Information : Hotel accommodations during the workshop for researchers affiliated with U.S. academic institutions will be paid by our NIH grant. Complimentary breakfast and lunches will also be provided. There is NO REGISTRATION FEE for this workshop. All other costs incurred in attending (travel, other meals, etc.) are the responsibility of the individual participant. APPLICATION DEADLINE: July 10, 1996. ********** PITTSBURGH SUPERCOMPUTING CENTER WORKSHOPS FOR BIOMEDICAL RESEARCHERS APPLICATION Workshop I am interested in attending:_______________________________________ Name: ______________________________________________________________ Affiliation: ______________________________________________________________ Address: ______________________________________________________________ (Business) ______________________________________________________________ ______________________________________________________________ (Home) ______________________________________________________________ Telephone: ____________________________ ____________________________ (Business) (Home) *Social Security Number: _______-_____-_______ Citizenship:_________________ Electronic Mail Address:_____________________________________________________ Status: ___Graduate ___Post-doctoral Fellow ___Faculty ___Other (specify) Please indicate specifically any special housing, transportation or dietary arrangements you will need: __________________________________________ How did you learn about this workshop:_______________________________________ REQUIREMENTS: Applicants must submit a completed application form and a cover letter. The letter should describe, in one or two paragraphs, the sequence analysis problems encountered in your research, and how participating in the workshop will enhance this research. Please include a brief statement describing your level of experience with computers. Faculty members, staff and post-docs should provide a curriculum vitae. Graduate students must have a letter of recommendation from a faculty member. Please return all application materials to: Biomedical Workshop Applications Committee Pittsburgh Supercomputing Center 4400 Fifth Avenue, Suite 230C Pittsburgh, PA 15213 Direct inquiries to: Nancy Blankenstein, blankens@psc.edu or 412/268-4960. *Disclosure of Social Security Number is voluntary. PSC does not discriminate on the basis of race, color, religion, sex, age, creed, national or ethnic origin, or handicap. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From grfamini@cbdcom.apgea.army.mil Tue Oct 18 20:09:46 1994 Date: Tue, 18 Oct 94 20:04:31 EDT From: George R Famini To: chemistry@osc.edu Subject: 96.08.25 American Chemical Society, Orlando Message-ID: <9410182004.aa11181@cbdcom.apgea.army.mil> American Chemical Society Computers in Chemistry Division Boston Meeting, August 18-23, 1996 Program Chair: George R. Famini, U.S. Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, Aberdeen Proving Ground, MD 21010; Voice: (410)671-2552; Fax: (410)671-2014; email: grfamini@apgea.army.mil. Four (4) copies of 150-word abstract (Original on ACS Abstract Form) are due by April 19, 1996 to respective session or symposium chairpersons. Pedagogical Session on Computational Chemistry - Dr. Angelo Rossi, IBM Watson Research Center, Yorktown Heights, NY The Human Genome - Dr. Michael N. Liebman, Amoco Technology Group, Amoco Research Center, Mail Code F-2, Warrenville Rd and Mill St, Box 3011, Naperville, IL 60566; voice: (708) 961-7850; fax: (708) 420-3845; email: mliebman@amoco.com. De Novo Drug Design - Dr. Mark A. Murcko, Vertex Pharmaceuticals Inc., 40 Alston St., Cambridge, MA 02139; voice: 617-576-3111; fax: 617-576-2109; email: markm@portal.vpharm.com. Polymer Modeling - George R. Famini, US Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, APG, MD 21010; voice: 410)671-2552; Fax: (410)671-2014; email: grfamini@apgea.army.mil. Atmospheric Modeling - Dr. Amram Golombek, Israel Institute for Biological Research, Box 19, 70450 Ness-Ziona, ISRAEL; phone: (972)8-381656; fax: (972)8-401404; email: golombek@wind.mit.edu. Elucidation of Organic Mechanisms by Ab Initio Methods - Dr. Jeffrey Evanseck, University of Miami, Department of Chemistry, 1301 Memorial Drive, Coral Gables, FL 33124; voice: (305)28402194; fax: (305)284-2174; email: jevansec@umiami.ir.miami.edu. Molecular Dynamics and Free Energy Pertubation Methods - Dr. Alexander Tropsha, Director, Laboratory for Molecular Modeling, CB #7360, Beard Hall, School of Pharmacy, University of North Carolina, Chapel Hill, NC 27599; voice: (919)966-2955; fax: (919)966-6919; email: tropsha@gibbs.oit.unc.edu. Verification and Validation of Molecular Modeling Algorithms - George R. Famini, US Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, APG, MD 21010; voice: 410)671-2552; Fax: (410)671-2014; email: grfamini@apgea.army.mil. * General Computational Chemistry - Poster and/or Oral Sessions - Dr. George R. Famini, US Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, APG, MD 21010; voice: 410)671-2552; Fax: (410)671- 2014; email: grfamini@apgea.army.mil. =============================================================== New information about Division of Chemical Information programs is available on the CINF home page. Included is a "call for papers" for Orlando and NCIS96 (National Chemical Information Symposium) program and registration information. In case you haven't already bookmarked the CINF page, here's the URL: http://www.lib.uchicago.edu/~atbrooks/CINF/cinfhome.html =============================================================== --------------- CALL FOR PAPERS --------------- "Elucidation of Organic Reaction Mechanism by Ab Initio Methods" National Meeting Orlando, Florida August 25-29th, 1996 Sponsored by the Division of Computers in Chemistry Organized by J. D. Evanseck University of Miami Partial List of Speakers Thomas Albright University of Houston Michael Bartberger University of Florida Bernie Brooks National Institute of Health David Chatfield Florida International Univ. Christopher Cramer University of Minnesota Jiali Gao SUNY, Buffalo Rainer Glaser University of Missouri Mark Gordon Iowa State University Robert Haddon Bell Laboratories Warren Hehre Wavefunction, Inc. Ken Houk UCLA Frank Jensen Odense University, Denmark William Jorgensen Yale University Angel Kaifer University of Miami Jasna Klicic Columbia University Alex MacKerell University of Maryland, Baltimore Keiji Morokuma Emory University Ramkumar Rajamani University of Miami Henry Schaefer III University of Georgia Jimmy Stewart Stewart Computational Chemistry, Inc. Bert Thomas III Procept, Inc. Walter Thiel Zurich, Switerland Donald Truhlar University of Minnesota Thanh Truong University of Utah Ken Wiberg Yale University Olaf Wiest University of Notre Dame Hendrik Zipse Berlin University, Germany Four (4) copies of 150-word abstract (original on ACS form) are due by April 19th, 1996. Please send all abstracts or correspondance to: J. D. Evanseck University of Miami Chemistry Department 1301 Memorial Drive Coral Gables, FL 33124-0431 FAX: (305) 284-1880 Voice: (305) 284-2194 (2174) E-mail: jevansec@umiami.ir.miami.edu Sincerely, Jeffrey D. Evanseck ******************************** Jeffrey D. Evanseck Assistant Professor of Chemistry University of Miami Department of Chemistry 1301 Memorial Drive Coral Gables, Florida 33124-0431 e-mail: evanseck@beowulf.cox.miami.edu v-mail: (305) 284-2194 =============================================================== Abstract deadline: April 19 on official ACS abstract form. ACS abstract forms may be requested from (1) http://www.acs.org/memgen/meetings/abrqst.htm (2) Ann Nelson (a_nelson@acs.org) (3) one of the organizers. -- Final call for papers -- VALIDATION METHODS IN COMPUTATIONAL CHEMISTRY American Chemical Society COMP Division 212th National Meeting Orlando, Florida August 25-29, 1996 What we are hoping to highlight through this Symposium is how experts evaluate the relevance and the completeness of a validation experiment in Comp Chem. All aspects of this topic are welcome from software release validation to validation of the results of a particular experiment etc. We hope to have some good examples to offer of the choices of positive and negative controls in such experiments. If you are planning to make a presentation in this symposium please ensure that your abstract reaches one of us on the official abstract form **BEFORE** the deadline. It will be very difficult or impossible to add you in if this is not done. If you are one of those who has already written in earlier asking if you could be a part of this symposium please go ahead and send in an abstract. We will do our best to fit you in. The response to this one has been large-to-overwhelming and we both thank you for that. Dr. A.M.Treasurywala Dr.E.P.Jaeger Allelix Biopharm Inc., 3D Pharm. 6850 Goreway Drive, Eagleview Corporate Center Mississauga Ont 665 Stockton Drive Suite 104 L4V 1V7 CANADA Exton PA 19341 amt@ftn.net jaeger@3dp.com (905)6770831 (610)4586052 FAX (905)6779595 FAX (610)4588249 ******************************** All views expressed here are only my own. Adi M Treasurywala Allelix Biopharma., 6850 Goreway Drive, Mississauga, Ontario. CANADA L4V 1V7. (905)677-0831 FAX (905)677-5344 ================================================================ Call for Papers 212th National American Chemical Society Meeting COMP Division August 25-30, 1996, Orlando, Florida MOLECULAR DYNAMICS AND FREE ENERGY PERTURBATION METHODS Abstracts Due April 15, 1996 A symposium entitled "Molecular Dynamics and Free Energy Pertubation Methods" will be held at the ACS Meeting in Orlando, Florida, during August 25-30, 1996. The Symposium will include three tracks: Forcefield Development for MD Simulations; Large-Scale Molecular Dynamics Simulations; Free Energy Simulations: Methods and Applications. A partial list of confirmed speakers includes: B. Brooks (NIH), C. Brooks (Scripps), V. Daggett (UW-Seattle), T. Darden (NIEHS-RTP), J. Hermans (UNC-Chapel Hill), P. Kollman (UCSF), K. Schulten (UI-Urbana), B. Tidor (MIT), D. York (Duke). We are inviting both oral and poster presentations. Please submit Abstracts by April 15 to: Alexander Tropsha, Ph.D. Assistant Professor, Director the Laboratory for Molecular Modeling CB # 7360, Beard Hall School of Pharmacy University of North Carolina Chapel Hill, NC 27599-7360 Tel. (919) 966-2955 Fax (919) 966-6919 e-mail: tropsha@gibbs.oit.unc.edu Obtain Abstract Forms from ACS: by calling 1-800-227-5558 (press 9-4-0) by writing to: American Chemical Society 1155 Sixteenth Street, N.W. Washington, D.C. 20036 via the World-Wide Web: http://www.acs.org/memgen/meetings/abinfo.htm ================================================================ ACS Computers and Chemistry Division Call for Papers: At Orlando, Florida during ACS 212th National Meeting August 25-29, 1996 a Symposium on: IntraNets: Chemical Applications and Uses of Web technologies During the Orlando ACS meeting the Computers and Chemistry division is sponsoring a session on Intranets. This session will cover the use of World-Wide Web technologies to solve problems in chemical research and chemical information sharing within an organization. We are planning a concurrrent electronic session as well, including updating our award-giving survey "Best of the Web". Please vote for or submit your "Best Web Chemical Sites" at http://www.ch.ic.ac.uk/infobahn/vote.html and at the bottom of: http://hackberry.chem.niu.edu/Infobahn/Paper38#vote . Talks on these topics are solicited. Please send a title and short description to the session organizers by April 15, 1996, ie Today! Session Organizers: : h.rzepa@ic.ac.uk - Prof. Henry Rzepa smb@smb.chem.niu.edu Prof. Steven Bachrach THPierce@RohmHaas.Com - Dr. Tom Pierce ================================================================ ===== CALL FOR PAPERS ===== Final Call for Papers 212th National American Chemical Society Meeting COMP Division August 25-30, 1996, Orlando, Florida GLOBAL ENERGY MINIMIZATION AND PROTEIN FOLDING Abstracts Due April 15, 1996 A symposium entitled "Global Energy Minimization and Protein Folding" will be held at the ACS Meeting in Orlando, Florida, during August 25-30, 1996. Topics will comprise, among others, of algorithms for global optimization, aspects of parallel computing, new methods for the prediction of secondary and tertiary structure, and large scale molecular dynamics and molecular mechanics simulations. A partial list of invited speakers includes: B. Eskow (University of Colorado); C. A. Floudas (Princeton University); R. Judson (Sandia National Laboratories); J. Onuchic (University of California, San Diego); H. A. Scheraga (Cornell University); J. Straub (Boston University); D. Thirumalai (University of Maryland); A. Tropsha (University of North Carolina). Submit Abstracts by April 15 to: Dr. Ruth Pachter Materials Directorate, Wright Laboratory WL/MLPJ, 3005 P St. Suite 1 Wright-Patterson AFB, Ohio 45433-7702 Tel: (513) 255-6671x3158 Fax: (513) 255-1128 E-mail: pachterr@ml.wpafb.af.mil ================================================================ ===== CALL FOR PAPERS ===== Session on De Novo Ligand Design American Chemical Society Annual Meeting Orlando, Florida, August, 1996 I am looking for papers (both oral presentations and posters) on the subject of the design and use of ligand design software. Previously unpublished methods, as well as novel applications of de novo methods, are especially welcome. If you would like to present a talk or a poster at this session, please send email to the address shown below. Dr. Mark Murcko Senior Scientist Vertex Pharmaceuticals markm@vpharm.com ================================================================ Symposium on Bimolecular Interactions of Small Free Radicals ACS National Meeting, Division of Physical Chemistry, Orlando, FL August 25-29, 1996 organizers: M. H. Alexander (Maryland) and P. J. Dagdigian (Johns Hopkins) for more information: http://www-mha.umd.edu/~mha/acs.html -- Millard Alexander tel. (301) 405.1823; fax: 1.301.314.9121 Department of Chemistry and Biochemistry University of Maryland College Park, MD 20742-2021, USA ================================================================ GLOBAL ENERGY MINIMIZATION AND PROTEIN FOLDING American Chemical Society 212th National Meeting COMP Division Orlando, Florida August 25-30, 1996 A symposium entitled "Global Energy Minimization and Protein Folding" will be held at the ACS Meeting in Orlando, Florida, during August 25-30, 1996. Topics will comprise, among others, of algorithms for global optimization, aspects of parallel computing, new methods for the prediction of secondary and tertiary structure, and large scale molecular dynamics and molecular mechanics simulations. A partial list of invited speakers includes: B. Eskow (University of Colorado); C. A. Floudas (Princeton University); R. Judson (Sandia National Laboratories); J. Onuchic (University of California, San Diego); H. A. Scheraga (Cornell University); J. Straub (Boston University); D. Thirumalai (University of Maryland); A. Tropsha (University of North Carolina). If you intend to contribute an oral or poster paper, please contact the organizer. For planning purposes, it will be appreciated if the titles of contributed papers are received by March 22 before the Spring ACS meeting. The deadline for abstract submission is April 15, 1996. Abstract forms can be obtained from ACS by calling 1-800-227-5558 (press 9-4-0); via the World-Wide Web: http://www.acs.org/memgen/meetings/abstract.htm; or by writing to: American Chemical Society, 1155 Sixteenth Street, N.W., Washington, D.C. 20036. - ------------------------------------------- Dr. Ruth Pachter Materials Directorate, Wright Laboratory WL/MLPJ, 3005 P St. Suite 1 Wright-Patterson AFB, Ohio 45433-7702 Tel: (513) 255-6671x3158 Fax: (513) 255-1128 ================================================================ =============================================================== Abstract deadline: April 19 on official ACS abstract form. ACS abstract forms may be requested from (1) http://www.acs.org/memgen/meetings/abrqst.htm (2) Ann Nelson (a_nelson@acs.org) (3) one of the organizers. =============================================================== -- Final call for papers -- COMPUTATIONAL THERMOCHEMISTRY American Chemical Society COMP Division 212th National Meeting Orlando, Florida August 25-29, 1996 ...including any computer-based means for predicting the thermochemical properties of a substance. This encompasses everything from group methods to high-level ab initio calculations. Potential topic areas include: * Advances in Group Contribution Techniques * New Software to Predict Thermochemistry * New Computational Techniques * Validation of Predictive Methods * Applications of Techniques to Practical Problems The following speakers have accepted invitations to the symposium: A. D. Becke (Queen's University) S. W. Benson (University of Southern California) J. W. Bozzelli (New Jersey Institute of Technology) C. J. Cramer/D. G. Truhlar (University of Minnesota) L. A. Curtiss (Argonne National Laboratory) D. A. Dixon (Pacific Northwest National Laboratory) E. S. Domalski (National Institute of Standards and Technology) R. S. Drago (University of Florida) K. Harrison (University of Southern Alabama) A. J. Holder (University of Missouri) T. J. Lee (NASA Ames Research Center) M. L. Mavrovouniotis (Northwestern University) C. F. Melius (Sandia National Laboratories) G. A. Petersson (Wesleyan University) P. Politzer (University of New Orleans) D. W. Rogers (Long Island University) P. E. M. Siegbahn /M. R. A. Blomberg (University of Stockholm) T. Ziegler (The University of Calgary) Please contact one of the organizers if you would like to present a paper. Dr. Karl K. Irikura Dr. David J. Frurip National Institute of Standards & Technology The Dow Chemical Company (301) 975-2510 (517) 636-2446 fax 301-926-4513 fax 517-638-6027 irikura @ enh.nist.gov dfrurip @ dow.com ---------------------------------------------- Dr. Karl K. Irikura Chemical Kinetics and Thermodynamics Division National Institute of Standards and Technology Gaithersburg, MD 20899 ---------------------------------------------- ---CALL FOR PAPERS---- ACS National Meeting, Orlando, FL - August 25 - 30, 1996 The Division of Chemical Information of ACS is planning a half-day symposium dealing with new approaches to chemical registration. If you are interested in presenting a paper please contact Kathleen Barboriak at Glaxo-Wellcome (tel.: 919-990-6063; fax:919-990-5695; email: barboriak~kd@glaxo.com) before April 15, 1996. The deadline for submitting abstracts on ACS Abstracts Form to Kathy is April 20. Abstract forms can be obtained directly from ACS (tel.: 202-872-4396, fax: 202-872-6128, e-mail:natlmtgs@acs.org) or by contacting Guenter Grethe (guenter@mdli.com). New Approaches to Chemical Registration Many organizations use a chemical registration system to track materials as they are generated or used. Despite the fact that a registration system often serves as an information cornerstone, it frequently receives less than its share of attention. We would like to explore innovative approaches to solving chemical registration problems, especially in light of recent industry trends toward high-volume screening and combinatorial chemistry. Suggested topics include, but are not limited to, the following. Have you planned or implemented a new registration system to accommodate the changing needs of your business? Have you found ways to 'do more with less' by streamlining your registration process? Are you registering more challenging types of materials (combinatorial libraries, biologicals, formulations, external acquisitions)? Do you have a successful 'end-user' registration system? Are you providing novel ways to combine information on internally registered materials with published information? [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Tue Apr 2 03:24:00 EST 1996 From: "tamasgunda@tigris.klte.hu" To: chemistry@ccl.osc.edu Date: Tue, 2 Apr 1996 08:37:30 +1 Subject: 96.09.01 Int. Conf. Chem. Synth. Antibiotics * * * Second Announcement * * * 5th International Conference on Chemical Synthesis of Antibiotics and Related Microbial Products Debrecen (Hungary) September 1-6, 1996 The Organizing Committee has the pleasure to announce the "5th International Conference on Chemical Synthesis of Antibiotics and Related Microbial Products" which, following previous meeting in Aussois (France), Oiso (Japan), Banz (Germany) and Nashville (USA) will be held in Debrecen (Hungary) at the Lajos Kossuth University, from September 1 (Sunday) to September 6 (Friday), 1996. The conference will feature plenary lectures, invited lectures and a poster session. The purpose of the program is to bring experts together and up to date on the developments of topics including isolation, structural elucidation, total synthesis, chemical or biochemical modification and SAR of antibiotics and related natural products of bilogical importance. In order to provide you with a meaningful personal scientific atmosphere, attendance of the Symposium is limited to approximately 300 conferees. Already accepted invitation for a lecture: J.E. Baldwin (Oxford), R. Beugelmans (Gif-sur-Yvette), M. Chmielewski (Warsaw), B. Fraser-Reid (Durham), S. Hanessian (Montreal), F.W. Lichtenthaler (Darmstadt), M.J. Miller (Notre Dome) C. Monneret (Paris), W. Priebe (Houston), H. Redlich (Munster), K. Shiomi (Tokyo), K.Tatsuta (Tokyo), J. Thiem (Hamburg), A. Vasella (Zurich), J. Vilarrasa (Barcelona), A. Weis (San Antinio), D.H. Williams (Cambridge) The conference site, Lajos Kossuth University, is situated in the green belt forest area of Debrecen, the second biggest city of the country, the economic, intellectual and artistic center of Eastern Hungary. With its historical, cultural and religious relics the 631-year old Calvinist town offers plenty of sights to the visitor. Thirty kilometers away from the city the Hortobagy National Park attracts people with the ancient flora and fauna of the Great Hungarian Plain and the "puszta". The guests are also invited to the cellars of Tokaj, to taste the famous Hungarian wines. In the university campus a quiet environment is provided to the conferees for scientific discussions, and there are many opportunities for recreation on the sport grouds and in the world famous medicinal spa of the "Big Forest". Located 230 km east from Budapest, the capital of Hungary, Debrecen is easily accessible from the Budapest International Airport by train, car or in chartered buses. For more information please, write to: Prof. Ferenc Sztaricskai President of 5th ICSA Research Group of Antibiotics of the Hungarian Academy of Sciences, P.O.Box 70, H-4010 Debrecen, Hungary Telefax: (+36-52) 310 936 E-mail: antibiotics@tigris.klte.hu Second Circular is available on request. To receive further infomation and the Second Circular on the 5th International Conference on Chemical Synthesis of Antibiotics and Related Microbial Products Please, return a card to the address above with the following data: NAME:__________________________________________________ ADDRESS:_____________ FAX:___________________________________________________ I am interested in atten- I intend to I plan to bring ding the conference___ present a poster__ ___guest(s). ************************************************************************ Tamas E. Gunda, Ph.D. phone: (+36-52) 316666 ext 2479 Research Group of Antibiotics fax : (+36-52) 310936 L. Kossuth University e-mail: tamasgunda@tigris.klte.hu POBox 36 H-4010 Debrecen Hungary ************************************************************************ -------This is added Automatically by the Software-------- -- Original Sender Envelope Address: tamasgunda@tigris.klte.hu -- Original Sender From: Address: tamasgunda@infomeister.osc.edu CHEMISTRY@ccl.osc.edu: Everybody | CHEMISTRY-REQUEST@ccl.osc.edu: Coordinator MAILSERV@ccl.osc.edu: HELP CHEMISTRY or HELP SEARCH | Gopher: ccl.osc.edu 73 Anon. ftp: ccl.osc.edu | CHEMISTRY-SEARCH@ccl.osc.edu -- archive search Web: http://ccl.osc.edu/chemistry.html [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From nissen@highscreen.int.pan.wroc.pl Tue Feb 13 10:53:36 1996 Date: Tue, 13 Feb 96 16:53:26 CST From: "Barbara Nissen-Sobocinska" To: CHEMISTRY-REQUEST@infomeister.osc.edu Subject: 96.09.01 2nd Int.Conf. Tunable Solid State Lasers PRELIMINARY Announcement 2nd INTERNATIONAL CONFERENCE on TUNABLE SOLID STATE LASERS September 1- 4, 1996 Wroclaw Poland organized by Institute for Low Temperature and Structure Research, Polish Academy of Sciences, Wroclaw, Institute of Telecommunication and Acoustics of the Wroclaw Technical University, Institute of Physics, Polish Academy of Sciences, Warsaw Advisory Board: G.Baldacchini Italy, T.Basiev Russia, R.Beigang Germany, G.Boulon (co-chairman) France, B.Chai USA, J.Fujimoto USA, G.Huber Germany, Z.Jankiewicz Poland,F.Kaczmarek Poland, N.Koroteev Russia, W.Krupke USA, A.Lempicki USA, M.Malinowski Poland, V.Mikhailov Belarus, R.Moncorge France, V.Osyko Russia, St. Payne USA, R. Reisfeld Israel, W. Ryba-Romanowski Poland, B. Sevastyanov Russia, A. Shkadarevich Belarus, I. Shcherbakov Russia G. Skripko Belarus, W. Strek Poland, A. Suchocki Poland, A. Wojtowicz Poland, A. Voitovich (co-chairman) Belarus, H.P. Weber Switzerland. Local Organizing Committee: K. Abramski, P. Deren, E. Lukowiak, M. Malinowski (co-chairman), K. Maruszewski, B. Nissen-Sobocinska(secretary), W. Ryba-Romanowski, W. Strek (chairman), A. Suchocki (co-chairman). 1. General Information The Organizing Committee has the pleasure to invite you to participate at the 2nd International Conference on Tunable Solid State Lasers (TSSL'96). The 1st TSSL was held in Minsk, Belarus, in 1994. The 2nd TSSL'96 is organized at the Institute for Low Temperature and Structure Research of Polish Academy of Sciences in Wroclaw, Poland, on September 1-4, 1996. 2. Sponsors The Polish State Committee of Scientific Research. 3. Scope The objective of the conference will be a presentation of the latest results concerning structural, spectroscopic and technological aspects of materials applicable for tunable solid state laser systems. In particular the topics of the conference cover: - spectroscopy of rare earth and transition metal ions contributing to the broad band luminescence; - spectroscopy of colour centres; - mechanisms of electronic relaxations: radiative and nonradiative decay, energy transfer, concen- tration quenching, up-conversion processes; - new perspective materials, crystals and glasses including sol-gel glasses; - optical parametric oscillators (OPO); - tunable solid lasers with ultrashort pulses; - applications of tunable solid state lasers. 4. Scientific Programme The three-day programme will consist of invited lectures and poster presentations. All lectures will be presented in English. For poster presentation there will be arranged poster boards of 100 x 100 cm size each. Invited lecturers: G.Baldacchini Italy, R.Beigang Germany, T. Basiev Russia, G. Boulon France, M. Buoncristiani USA, B.Chai USA, C.D.Flint UK, P. French UK, J.O. Fujimoto USA, U.M. Grassano Italy, N. Koroteev Russia, A. Kaminskii Russia, W.Krupke USA, M. Malinowski Poland,V. Mikhailov Belarus, R. Moncorge France, S.A.Payne USA, R. Reisfeld Israel, W. Ryba-Romanowski Poland, B. Sevastyanov Russia,W. Strek Poland, A. Suchocki Poland, A. Voitovich Belarus, H.P. Weber Switzerland 5. Proceedings All contributed papers will be published in the conference proceedings. The requirements for preparation of manuscripts will be provided in the second announcement. 6. Venue The conference will take a place at the Institute for Low Temperature and Structure Research, Polish Academy of Sciences in Wroclaw, 2 Okolna St. 7. Conference Fees The conference fees including conference materials, social events and lunches are: for active persons 200 USD, for accompanying persons 100 USD. The fee does not include hotel accomodation. It should be paid to the account: Institute for Low Temperature and Structure Research TSSL'96 in the bank WBK IV/O Wroclaw No. 359209-3551 8. Accommodation Hotel reservations can be made through the Conference Secretariat. Rooms in hotels of different price categories are available for the conference participants. 9. Futher information Futher information will be sent in the First Circular which may be obtained by writting to the conference secretary(prefarably before March 31). 10. Mailing Address Correspondence concerning the conference should be addressed to: Dr Barbara Nissen-Sobocinska The TSSL'96 Secretariat Institute for Low Temp. and Structure Res., Polish Academy of Sciences, P.O. Box 937, PL-50-950 Wroclaw, Poland. tel: 48-71-3435021 and 48-71-443206(-09) fax : 48-71-441029 e-mail: nissen@highscreen.int.pan.wroc.pl 11. Conference News The last day information on the 2nd TSSL will be available on World Wide Web server in Internet. Address: http://www.int.pan.wroc.pl/ 12. Exhibition An exhibition of instruments, equipment, laser materials, journals and books will be arranged in connection with the conference. It will be held at Institute for Low Temperature and Structure Research. If you or your company needs more information regarding exhibition at TSSL' 96, please contact the conference secretariat. 13. Related Conferences The timing of 2nd TSSL'96 is coordinated with the CLEO/Europe EQEC'96 conference to be held September 8-13,1996 in Hamburg, Germany. 14. Preliminary registration form(prefarably before 31 March 1996): Dr Barbara Nissen-Sobocinska TSSL'96 Secretariat INTiBS, Polish Academy of Sciences P.O. Box 937, PL-50-950 Wroclaw, Poland. 2nd International Conference on Tunable Solid State Lasers Title Family Name . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Given names . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Affiliation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Full address . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Country . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Telephone . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Fax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . E-mail . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . I wish to receive the First Circular I intend to attend the conference I wish to present a poster on: I will be probably accompanied by . . . person(s) [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From huang@mazda.wavefun.com Wed Apr 10 21:37:00 EDT 1996 From: "Wayne Huang" Message-Id: <9604101723.ZM8150@mazda.wavefun.com> Date: Wed, 10 Apr 1996 17:23:47 -0700 Reply-To: huang@wavefun.com To: CHEMISTRY@infomeister.osc.edu, sparlist@mazda.wavefun.com Subject: 96.09.04 Computational Chemistry Workshops Hello all, Workshop time again! We are continuing to offer three-day intensive Computational Chemistry Workshops to our chemistry community. Due to the popular demand on June workshop, I have scheduled a second workshop in June (June 26-28), in addition to the one in June 12-14. Drop me a line at workshop@wavefun.com for a complete brochure. Meanwhile, happy computing! --Wayne Attachment is the information on the workshop and course materials. The complete brochure can be sent via fax/mail upon request. ====================================================================== ------------------------------------ | COMPUTATIONAL CHEMISTRY WORKSHOP | ------------------------------------ Intensive 3-day workshops focus on application of modern electronic structure methods to chemistry. Lectures will describe underlying theory, assess performance of modern electronic structure methods, outline practical strategies for doing calculations, and illustrate results of applications to diverse chemical problems. Laboratories provide hands-on experience using a wide selection experiments, as well as ample time to explore your own chemistry. Visualization and animation will also be presented for both educational demonstration and research presentation. Here are the summary of workshop information: _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ _/ _/ _/ COMPUTATIONAL CHEMSITRY WORKSHOPS _/ _/ _/ _/ Format: 3-day intensive workshop on electronic structure _/ _/ methods and applications, and hands-on molecular _/ _/ modeling laboratory on individual workstations. _/ _/ It will provide: _/ _/ _/ _/ o Concise summary of modern electronic structure _/ _/ methods _/ _/ o Assessment of range and performance of their _/ _/ applications _/ _/ o Hands-on experience in molecular modeling _/ _/ o Graphical Analysis of results _/ _/ o Visualization and animation of structures and _/ _/ reactions _/ _/ _/ _/ Schedule: June Workshop (1): June 12-14, 1996 _/ _/ June Workshop (2): June 26-28, 1996 _/ _/ September Workshop: September 4-6, 1996 _/ _/ November Workshop: November 6-8, 1996 _/ _/ _/ _/ Instructors: Lecture Section - Dr. Warren Hehre _/ _/ Lab Section - Dr. Wayne Huang _/ _/ _/ _/ Location: Wavefunction, Inc. Irvine, California, USA _/ _/ _/ _/ Fee: $1000 (50% off for academics, $500), which _/ _/ includes course registration, five computational _/ _/ textbooks and one animated CD-ROM, all breakfasts _/ _/ and lunches. _/ _/ _/ _/ Textbooks: o "Chemistry with Computation", Warren Hehre & _/ _/ Wayne Huang, 1995. _/ _/ _/ _/ o "A Laboratory Book of Computational Organic _/ _/ Chemistry", Warren Hehere, Alan Shusterman & _/ _/ Wayne Huang, 1996. _/ _/ _/ _/ o "Experiments in Computational Organic Chemistry"_/ _/ Warren Hehre, Lonnie Burke, Alan Shusterman and _/ _/ William Pietro, 1993. _/ _/ _/ _/ o "A Short Course in Modern Electronic Structure _/ _/ Methods", Warren Hehre, 1995. _/ _/ _/ _/ o Educational CD-ROM "SpartanLive - Visualization _/ _/ of Chemical Structures and Reactions", Tom Hehre_/ _/ Lonnie Burke, Wayne Huang & Warren Hehre, 1995. _/ _/ _/ _/ o "Practical Strategies for Electronic Structure _/ _/ Calculations", Warren Hehre, 1995. _/ _/ _/ _/ Information: Workshop WWW: http://www.wavefun.com/workshop.html_/ _/ or contact Wayne Huang for further information _/ _/ including detailed brochure and course curriculum._/ _/ Tel: (714)955-2120 Fax: (714)955-2118 _/ _/ E-mail: workshop@wavefun.com _/ _/ _/ _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Tue May 21 06:59:00 EDT 1996 Date: Tue, 21 May 1996 13:22:46 +0300 (EET DST) Message-Id: <2.2.16.19960521132349.128f0ad4@vttmail.vtt.fi> To: chemistry@infomeister.osc.edu, dibug@sunsite.icm.edu.pl From: "Andreas P. Heiner" Subject: 96.09.02 2nd Electronic Glycoscience Conf A N N O U N C E M E N T and C A L L F O R C O N T R I R I B U T I O N S. The Second Electronic Glycoscience Conference (EGC-2) will be held on the Internet and World Wide Web from Sept 9 - Sept 20 1996. Conference subject areas will include - Glycosyltransferases - Glycoimmunology - Primary Structure Determination - Glycolipids; - Organic Synthesis - Molecular Modelling, Design and Informatics - Lectins; - Polysaccharides and Cellulose - Proteoglycans and Glycosaminoglycans; - Glycomedicine - Carbohydrate Biotechnology - Glycobiology - Crystallography; - NMR - Function of Carbohydrates in Biological Systems; - Perspectives. Papers and Posters wil be presented on the Web during EGC-2. Authors may opt for permanent publication of their presentations either as a regular journal article in a special issue of Glycoconjugate Journal or on a CD-ROM on the Glycosciences, which will appear early '97. Contributions for the Molecular Modelling, Design and Informatics (MMDI for short) section that fall within the general scope of the conference, and have development and application of theoretical methods as it's main topic, are warmly welcomed. Theoretical approaches encompass almost any method, such as quantum-chemical, semi-emperical, molecular mechanics, Monte Carlo, Molecular Dynamics, and variation thereoff, as well as data-base based methods. Also invited are contributions that employ approaches that have their origin in theoretical biology, such as genetic algorithms, game-strategies etc. (see, e.g., Science 271 (1996), 1365). A strong link between theoretical and experimental work is encouraged, and contributions that deal with macromolecular systems or complexes (carbohydrate-carbohydrate or carbohydrate-protein) are especially wellcome. For more information on the EGC-2 (how to register, hard/software requirements etc.), please check out http://bellatrix.pcl.ox.ac.uk/egc2/home_fr.html. If you want to submit contributions to other sections, you will find the right convener there. Deadline for submission of abstracts is 17 June, and can be sent via e-mail only (!!) to: Andrepeter Heiner, VTT/Biotechnology and Food Research, e-mail: andrepeter.heiner@vtt.fi looking forward meeting you, Andrepeter Heiner. ================================================================= | Andreas P. Heiner | voice : +358-0-456 5105 | | VTT/Biotechnology and | fax : +358-0-455 2103 | | Food Research | e-mail: andrepeter.heiner@vtt.fi | | Biologinkuja 1, | | | PO Box 1500, Espoo | | | FIN-02044 VTT Finland | | ================================================================= [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From fred@org.chem.uva.nl Wed Apr 10 12:08:00 EDT 1996 Date: Wed, 10 Apr 1996 18:09:59 +0100 To: chemistry@infomeister.osc.edu From: fred@org.chem.uva.nl (Fred Brouwer) Subject: 96.09.09 Molec. Modelling of Chemicals and Materials CONFERENCE MOLECULAR MODELLING OF CHEMICALS AND MATERIALS Amsterdam, The Netherlands, 9-10 September, 1996 Society's demands for affordable chemicals and materials with novel or enhanced performance characteristics continue to grow as exciting new application areas are recognised, and the requirements in existing areas become increasingly more stringent. Molecular modelling and simulation techniques have an important role to play in these developments by helping to provide a more focussed, molecular-level understanding of chemical products and processes, which in turn can help to guide future experimental work. This meeting, organised by the Molecular Graphics and Modelling Society and the University of Amsterdam, will bring together theoreticians and experimentalists from a variety of relevant fields to discuss molecular modelling approaches in chemicals and materials research, and is expected to be of value to scientists in industry and academe alike. Topics covered by the meeting will include: - Catalysis and Surfaces - Fluids and Interfaces - Polymers Speakers will include: Prof. E.J. Baerends (Amsterdam), Prof. J.H.R. Clarke (UMIST), Dr. J. Gale (London), Prof. W.A. Goddard (Caltech), Dr. F. Muller-Plathe (ETH, Zurich), Prof. K. Roberts (Strathclyde), Prof. R. Van Santen (Eindhoven), Dr. B. Smit (Shell) and Prof. D. Tildesley (Imperial, London) Organising Committee : Dr. M.A. King (Shell) Chairman; Dr. E.A. Colbourn (Oxford Materials Ltd.); Dr. M.G.B. Drew (University of Reading); Dr. A.M. Brouwer (University of Amsterdam) Local Organiser; Dr. R. Peschar (University of Amsterdam) Local Organiser Program The program will consist of invited lectures and oral presentations. On both days there will be a session of ca. three hours which will include buffet lunch, poster session and a commercial exhibition, all in the same location. Abstracts (one page A4, ready for reproduction) of contributed talks or posters should be sent to Dr. A.M. Brouwer at the address below. If you wish to present your work orally please ensure that your abstract is in our possession before July 1, and please add a brief description of your position and scientific career. The selection of oral presentations will be made before July 30. The committee will favour contributions from younger scientists. Registration The conference fee is DFl. 300 for regular participants, DFl. 175 for students. For registration after July 1 the fee is increased by DFl 50. To qualify for the reduced rate students must include a letter from their research supervisor. A limited number of student bursaries will be available. The registration fee includes a book of abstracts, lunches, coffee and tea during breaks, and an informal dinner on monday evening. Registration and hotel reservation forms are available at the: Conference WWW page: Http://krop.chem.uva.nl/mgms/ or will be sent upon request at the (E-mail) adress below. Send abstracts and registration form to: Dr. A.M. Brouwer University of Amsterdam, Laboratory of Organic Chemistry Nieuwe Achtergracht 129, NL-1018 WS Amsterdam, The Netherlands Fax 31 (0)20 5255670, E-mail: mgms@chem.uva.nl [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Fri May 31 06:09:00 EDT 1996 Date: Fri, 31 May 1996 12:24:03 +0300 (EET DST) To: chemistry@osc.edu From: "Andreas P. Heiner" Subject: 96.09.09 2nd Electronic Glycosci. Conf A N N O U N C E M E N T and C A L L F O R C O N T R I R I B U T I O N S. The Second Electronic Glycoscience Conference (EGC-2) will be held on the Internet and World Wide Web from Sept 9 - Sept 20 1996. Conference subject areas will include - Glycosyltransferases - Glycoimmunology - Primary Structure Determination - Glycolipids; - Organic Synthesis - Molecular Modelling, Design and Informatics - Lectins; - Polysaccharides and Cellulose - Proteoglycans and Glycosaminoglycans; - Glycomedicine - Carbohydrate Biotechnology - Glycobiology - Crystallography; - NMR - Function of Carbohydrates in Biological Systems; - Perspectives. Papers and Posters wil be presented on the Web during EGC-2. Authors may opt for permanent publication of their presentations either as a regular journal article in a special issue of Glycoconjugate Journal or on a CD-ROM on the Glycosciences, which will appear early '97. Contributions for the Molecular Modelling, Design and Informatics (MMDI for short) section that fall within the general scope of the conference, and have development and application of theoretical methods as it's main topic, are warmly welcomed. Theoretical approaches encompass almost any method, such as quantum-chemical, semi-emperical, molecular mechanics, Monte Carlo, Molecular Dynamics, and variation thereoff, as well as data-base based methods. Also invited are contributions that employ approaches that have their origin in theoretical biology, such as genetic algorithms, game-strategies etc. (see, e.g., Science 271 (1996), 1365). A strong link between theoretical and experimental work is encouraged, and contributions that deal with macromolecular systems or complexes (carbohydrate-carbohydrate or carbohydrate-protein) are especially wellcome. For more information on the EGC-2 (how to register, hard/software requirements etc.), please check out http://bellatrix.pcl.ox.ac.uk/egc2/home_fr.html. If you want to submit contributions to other sections, you will find the right convener there. Deadline for submission of abstracts is 17 June, and can be sent via e-mail only (!!) to: Andrepeter Heiner, VTT/Biotechnology and Food Research, e-mail: andrepeter.heiner@vtt.fi looking forward meeting you, Andrepeter Heiner. ================================================================= | Andreas P. Heiner | voice : +358-0-456 5105 | | VTT/Biotechnology and | fax : +358-0-455 2103 | | Food Research | e-mail: andrepeter.heiner@vtt.fi | | Biologinkuja 1, | | | PO Box 1500, Espoo | | | FIN-02044 VTT Finland | | ================================================================= [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Thu Mar 7 11:23:00 EST 1996 Date: Thu, 7 Mar 1996 16:20:49 +0100 To: chemistry@infomeister.osc.edu From: fred@org.chem.uva.nl (Fred Brouwer) Subject: 96.09.09 MOLECULAR MODELLING OF CHEMICALS AND MATERIALS MOLECULAR GRAPHICS AND MODELLING SOCIETY Conference Announcement MOLECULAR MODELLING OF CHEMICALS AND MATERIALS University of Amsterdam, The Netherlands 9th - 10th September 1996 Society's demands for affordable chemicals and materials with novel or enhanced performance characteristics continue to grow as exciting new application areas are recognised, and the requirements in existing areas become increasingly more stringent. Molecular modelling and simulation techniques have an important role to play in these developments by helping to provide a more focussed, molecular-level understanding of chemical products and processes, which in turn can help to guide future experimental work. This meeting will bring together theoreticians and experimentalists from a variety of relevant fields to discuss molecular modelling approaches in chemicals and materials research, and is expected to be of value to scientists in industry and academe alike. Topics covered by the meeting will include: - Catalysis and Surfaces - Fluids and Interfaces - Polymers Organising Committee : Dr. M.A. King (Shell) Chairman; Dr. E.A. Colbourn (Oxford Materials Ltd.); Dr. M.G.B. Drew (University of Reading); Dr. A.M. Brouwer (University of Amsterdam) Local Organiser; Dr. R. Peschar (University of Amsterdam) Local Organiser Speakers who have agreed to attend (so far) include: Baerends (Amsterdam), Clarke (UMIST), Gale (London), Goddard (Caltech), Roberts (Strathclyde), Van Santen (Eindhoven), Smit (Shell) Contributions are invited for consideration by the organising committee. In addition to poster presentations, there will be space for a limited number of contributed talks. Abstracts (maximum one page A4) should be submitted by 31st May 1996 to: Dr. A.M. Brouwer, Laboratory of Organic Chemistry Amsterdam Institute of Molecular Studies (AIMS) Nieuwe Achtergracht 129, 1018 WS Amsterdam, The Netherlands Fax : 31 (0)20 5255670, E-mail : mgms@chem.uva.nl A limited number of student bursaries will be available. Registration form/ Meeting details will become available at the end of March General inquiries : mgms@chem.uva.nl or the above address WWW page : Http://krop.chem.uva.nl/mgms/ [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-mol-diversity@LISTSERV.ARIZONA.EDU Tue Apr 23 09:34:00 EDT 1996 From: Nick Terrett Subject: 96.09.12 RSC Bioorganic Subject Group Meeting To: MOL-DIVERSITY@LISTSERV.ARIZONA.EDU The Royal Society of Chemistry, Bioorganic Subject Group will be holding the Highland Meeting in Bioorganic Chemistry from 12th-15th September 1996 at the Crieff Hydro Hotel, Crieff, Perthshire, Scotland. The meeting will have sections on Medicinal Chemistry, Combinatorial Chemistry, Protein Folding and Supramolecular Chemistry. Plenary speakers include Prof. A. Fersht, Prof. C.M. Dobson, Prof. J.E. Baldwin, Dr. M.R. Pavia, Prof. R. Ramage, Prof. C-H. Wong and Prof. D. Reinhoudt. Registration, including all accommodation and meals, is 250 (pounds Sterling) for academic participants, 475 for industrial participants and 190 for accompanying persons. The meeting will be limited to 80 participants and it is hoped there will be a good mix of academic and industrial participants. The Crieff Hydro Hotel is set in 800 acres of parkland on the southern edge of the Scottish Highlands and offers a range of indoor and outdoor sporting activities. More information is available from Dr. S.L. Flitsch, Department of Chemistry, Edinburgh University, Kings Building, West Mains Road, Edinburgh, EH9 3JJ, Scotland. Tel: 44 (0)131 650 4744 (Mrs. R. Dickson), Fax: 44 (0)131 650 4743, Email: S.Flitsch@ed.ac.uk [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From quintana@eq.upc.es Tue Jun 11 09:58:00 EDT 1996 From: Jordi Quintana To: jkl@osc.edu (confirm) Subject: 96.09.15 Adv. Course in Molec. Model. & Drug Design ADVANCED COURSE ON MOLECULAR MODELLING AND DRUG DESIGN 15-20 September 1996 Hotel Eden Roc, Sant Feliu de Guixols, Spain Organized by the Thematic Network on "Modelling of Bioactive Molecules" under the auspices of the "CIRIT-Generalitat de Catalunya" AIMS AND SCOPE OF THE COURSE The course is designed to cover a wide range of topics regarding molecular modelling and drug design. The course is aimed at providing an up-to-date overview of the capabilities and successes that this methodology has already provided in the fields of drug design and discovery. The course is addressed to scientists or Ph. D. students in Academia or Industry working in the field of molecular modelling of bioactive molecules and scientists in interdisciplinary teams interested in broadening their knowledge on these topics. ORGANIZING COMMITTEE A. Palomer (Labs. Menarini SA, Badalona) J.-J. Perez (Univ. Politecnica de Catalunya, Barcelona) J. Quintana (Labs. Dr. Esteve SA, Barcelona) BOARD OF SPEAKERS G. Cruciani (Univ. of Perugia) A. Giolitti (Menarini Farmaceutiche, Firenze) P. Goodford (Univ. of Oxford) Y. Martin (Abbott Labs., Chicago) M. Pastor (Univ. of Alcala de Henares / Univ. of Perugia) D. Smith (Pfizer, UK) H.-P. Weber (Nova Research Services, Basel) TOPICS COVERED * Introduction General Overview Modelling Methodologies * Structure-Based "Direct" Drug Design Protein structure determination: X-ray, protein homology and alternative techniques. Structure-Based de novo Drug Design methodologies. * "Indirect" Drug Design Pharmacophore development and receptor mapping. 3D-Database searching techniques. * New Strategies and recent technologies in Drug Design * Combinatorial Libraries Design and development of Comb. Libraries for New Lead generation The Molecular Diversity problem * Physico-Chemical Properties Calculation * Chemometrics in Drug Design Statistical techniques behind QSAR Classical QSAR. Molecular descriptors 3D QSAR and CoMFA * Jump from Drug Design to Discovery and Development Drug Metabolism and pharmacokinetics. Toxicology considerations. Problems and drawbacks on Drug Discovery and Development. Case studies * Case Studies Afternoon Sessions will be partially devoted to discussion of examples of drug discovery where molecular modelling played a key role in the process. Complementary tutorials will help to clarify the modelling aspects. Discussion will be encouraged in daily sessions that will include a summary of the topics covered during the day. GENERAL INFORMATION Sant Feliu is a village about 100 km north from Barcelona. Formerly devoted to fishing activities, from the early sixties it has become one of the favorite tourist destinations of the Costa Brava. The hotel Eden Roc is strategically situated on a cape, dominating a nice view of the village and beaches. The hotel offers a large number of facilities including a conference room, swimming-pool, jakuzzi,etc. The official language of the course will be English There will be shuttle service connections from the Barcelona airport to the school location on Sunday 15th, and back on Saturday 21st. INFORMATION Requests for information should be sent to the Course Secretariat: Attn. Montse Lazaro Associacio de Quimics de l'IQS (AIQS, Spain) Via Augusta, 390 08017 Barcelona, SPAIN Tel. & Fax.: +34 3 2804276 E-mail:aiqs@iqs.url.es or obtained from the web page: http://www.upc.es/QSAR/ [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-chminf-l@IUBVM.UCS.INDIANA.EDU Tue Mar 12 23:33:00 EST 1996 Date: Tue, 12 Mar 1996 22:29:44 -600 From: Fred Turner Subject: 96.09.15 IUPAC Symp: Chemistry of Natural Products To: 20th IUPAC SYMPOSIUM ON THE CHEMISTRY OF NATURAL PRODUCTS The 20th IUPAC Symposium on the Chemistry of Natural Products will be held on September 15-20, 1996 at the Sheraton Chicago hotel. This is the first time this symposium is being held in the United States. The speakers will feature 6 Nobel Laureates, 13 plenary lectures and 40 invited lecturers. There will also be over 600 posters and a vendors' exposition. Full details of the symposium and a registration form can be found on our home page on the Internet at the following URL: http://www.a2z.com/iupac20/index.html or call 20th IUPAC Symposium, 708-449-4889. Fred A. Turner Local IUPAC Organizing Committee [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From SRINIVAS@ANCHV4.CHM.ANL.GOV Fri Feb 9 10:52:19 1996 Date: Fri, 9 Feb 1996 9:52:09 -0600 (CST) From: SRINIVAS@ANLCHM.CHM.ANL.GOV To: chemistry-request@infomeister.osc.edu Message-Id: <960209095209.2144822a@ANLCHM.CHM.ANL.GOV> Subject: 96.09.15 Theory of Atomic and Molecular Clusters SECOND CIRCULAR SECOND INTERNATIONAL SYMPOSIUM ON THEORY OF ATOMIC AND MOLECULAR CLUSTERS (TAMC-2) The Second International Symposium on Theory of Atomic and Molecular Clusters (TAMC-2) will be held September 15-20, 1996, at the Abbey on Lake Geneva Resort in Fontana, Wisconsin, USA. The goal of the Symposium is to examine the state of the art in the field of cluster theory in terms of both conceptual and technical advances and applications. It will include invited lectures, poster sessions and roundtable discussions. A limited number of overview lectures will be devoted to the most recent and important advances in the experimental studies of clusters. PARTIAL LIST OF INVITED SPEAKERS AND ROUNDTABLE DISCUSSION PANELISTS J.A. Alonso, University of Valladolid, Spain Z. Bacic, New York University, USA R.S. Berry, University of Chicago, USA V. Bonacic-Koutecky, Humboldt-Universitat,Germany E.A. Carter, University of California, Los Angeles, USA P. Fantucci, Universita di Milano, Italy M.E. Garcia, Freie Universitat, Germany R.B. Gerber, Hebrew University, Israel D.H.E. Gross, Hahn-Meitner Institut, Germany P.A. Hackett, National Research Council, Canada H. Hakkinen, University of Jyvaskyla, Finland W.L. Hase, Wayne State University, USA K.M. Ho, Iowa State University, USA M.F. Jarrold, Northwestern University, USA P. Jena, Virginia Commonwealth University, USA J. Jortner, Tel Aviv University, Israel I. Ohmine, Nagoya University, Japan G.M. Pastor, Universite Paul Sabatier, France K. Raghavachari, Bell Laboratories, USA A. Rosen, University of Goteborg, Sweden N. Russo, Universita della Calabria, Italy D.R. Salahub, Universite de Montreal, Canada D.J. Wales, Cambridge University, UK L. Woste, Freie Universitat, Germany C. Yannouleas, Georgia Institute of Technology, USA Registration and a welcome reception will be held on Sunday, September 15, 1996 between 5 p.m. and 9 p.m. The Symposium will end around noon on Friday, September 20, 1996. REGISTRATION Participants are encouraged to register for the symposium as early as possible. The registration fees (in US $) are: Before May 20, 1996 (Reduced Registration Fee) Regular $ 200 Graduate Students/Postdocs $ 125 After May 20, 1996 Regular $ 275 Graduate Students/Postdocs $ 200 The registration fee together with the hotel deposit (see below) should be paid in US dollars in the form of a check drawn on a US bank and made payable to TAMC-2. A cashier's/banker's check in US dollars is also acceptable. The check should be mailed together with the enclosed registration/hotel reservation form (see below) to the address shown on the form. ABSTRACTS Abstract(s) of your contribution(s) should be prepared in accordance with the following format. The abstract should be printed/typed in a font which is close in size to 12 point of Times. It should fit into a space of 9.0"(22.8 cm) x 6.0"(15.2cm). The specification for the top margin is 1.0"(2.5 cm) and for the left margin 1.5"(3.8 cm). Two original hard copies of the abstract should be mailed to Dr. S. Srinivas Chemistry Division Argonne National Laboratory Argonne, IL 60439, USA All abstracts should be received not later than June 20, 1996. Please indicate separately whether you prefer an oral or a poster presentation. You will be notified if your contribution has been selected for oral presentation. Inform us if you need a formal letter of acceptance of your abstract for visa purposes. FINANCIAL ASSISTANCE We expect to be able to provide partial support to a limited number of graduate students and postdocs who otherwise would not be able to attend. A request for a stipend should be accompanied by an abstract of your contribution and should be received not later than May 20, 1996. Those who will be granted the stipend will be informed by June 30, 1996. GENERAL INFORMATION The Abbey on Lake Geneva Resort is located in Fontana, Wisconsin, on the southwestern shore of Lake Geneva. It is approximately 80 miles (128 km) northwest of Chicago, Illinois, and approximately 50 miles (80 km) southwest of Milwaukee, Wisconsin. The expected average daily maximum and minimum temperatures for September are 72 F (22 C) and 55 F (13 C), respectively. ACCOMMODATIONS All participants will be accommodated at the Abbey on Lake Geneva Resort. The special group rate is $120 per person per night in a single occupancy room and $80 per person per night in a double occupancy room. These rates include breakfast,lunch and dinner. There is no additional cost of accommodation for an accompanying person if a second meal package is not requested. If a second meal package is requested, the rate is that of a double occupancy room, i.e., $160 per night. To guarantee reservation at the special group rate, a one-night deposit is required. The deposit should be paid in the same form as the registration fee. The two payments can be made in the form of a single check payable to TAMC-2, which has to be returned together with the registration/hotel reservation form by May 20, 1996 to the address shown on the form. ARRIVAL/AIRPORT TRANSPORTATION Two major airports serve the Lake Geneva area -- the Chicago O'Hare International Airport and the Mitchell Field Airport at Milwaukee, Wisconsin. Details of transportation from the two airports to the Abbey on Lake Geneva will be given in the third circular. IMPORTANT DEADLINES Reduced registration Fee May 20 , 1996 Hotel reservation May 20, 1996 Abstract submission June 20, 1996 Inquiries should be directed to the Chairman of the Organizing Committee Julius Jellinek Chemistry Division Argonne National Laboratory Argonne, Illinois 60439 USA Tel: (USA) 708-252-3463 FAX: (USA) 708-252-4993 E-mail: JJTAMC2@anlchm.chm.anl.gov During the Symposium: TAMC-2 Abbey on Lake Geneva Resort P.O. Box 50 Fontana, Wisconsin 53125 USA Tel: (USA) 414-275-6811 FAX: (USA) 414-275-5910 ----------------------------cut here--------------------------------------- TAMC-2 REGISTRATION/HOTEL RESERVATION FORM REGISTRATION First Name, Last Name Mr/Ms_________________________________________ Academic Title ______________________________________________ Organization ______________________________________________ Mailing Address ______________________________________________ ______________________________________________ Telephone ___________________FAX________________________ E-mail ______________________________________________ Registration Fee (please check one) Before May 20,1996 After May 20,1996 Regular ( ) $ 200 ( ) $ 275 Graduate Students/Postdocs ( ) $ 125 ( ) $ 200 HOTEL RESERVATION Special Rates Per Night Including meal packages (please check one) ( ) $120 per person, single occupancy ( ) $ 80 per person, double occupancy ( ) $160 with accompanying person,two meal packages I would like to be assigned a room with _______________________________ For the additional days of Saturday, September 14, 1996 and/or Friday and Saturday, September 20-21, 1996, a special room rate (meals not included) of $85 is offered. Important:A deposit of a one-night stay is required and should be received at the address shown below by May 20, 1996 to guarantee your hotel reservation at the special rate. Deposits are fully refundable if requested at least 72 hours prior to scheduled arrival. Registration Fee $ _____________ Hotel Reservation Deposit $ _____________ Total Amount of Check Enclosed $ _____________ Payment should be made in US dollars in the form of a check drawn on a US bank and payable to TAMC-2. A cashier's/banker's check in US dollars is also acceptable. Mail this form together with the check to S. Srinivas Chemistry Division Argonne National Laboratory Argonne, IL 60439 USA. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From jkl@osc.edu Mon Feb 26 11:54:00 EST 1996 Date: Mon, 26 Feb 1996 11:54:47 -0500 (EST) Message-Id: <199602261654.LAA25460@bedrock.osc.edu> To: jkl@osc.edu From: jkl@osc.edu Subject: 96.09.16 Structure-based Design and Combinatorial Chemistry THIRD ANNUAL Random & Rational: Drug Discovery via Structure-based Design and Combinatorial Chemistry September 16-17, 1996 The Princeton Marriott Princeton, NJ Sponsor: Strategic Research Institute Contact/Organizer: Mark Alexay, 212-302-1800, ext. 251 Third Annual Random and Rational Drug Discovery Via Structure-based Design and Combinatorial Chemistry -------------------------------------------------------- This year's groundbreaking meeting for the first time includes presentation of integrated structure-based and combinatorial methods of drug discovery. The increasing convergence of these techniques may herald a new leap in efficiency as they are combined to more quickly generate and optimize lead compounds. THE 1996 CONFERENCE FEATURES MUCH NEW WORK IN BOTH AREAS! -------------------------------------------------------- September 16-17, 1996 To Register Call The Princeton Marriot 1-800-599-4950 Princeton, New Jersey info@srinstitute.com [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Sun Feb 25 17:18:00 EST 1996 Date: Sun, 25 Feb 1996 13:47:00 -0800 From: qtel@fcindy5.NCIFCRF.GOV (qtel) To: CHEMISTRY@infomeister.osc.edu Subject: 96.09.16 Theoretical Chem Latin Expression he Second Circular of the XXIIIrd Meeting of Theoretical Chemists of Latin Expression (QTEL'96) is available in the Meeting pages of The Molecular Modeling e-Conference (TMMeC). To obtain this information, along with the instructions for electronic abstract submission, registration and hotel accomodations, access TMMeC list of mirrors at: http://bilbo.edu.uy/agora/Mirrors.html http://stark.udg.es/agora/Mirrors.html and choose from there the mirror closest to you place. When you have access the Conference, enter the Meetings page (through the main entrance) where you will find the QTEL'96 pages. Dr. A. Hidalgo (Secretary of the XXIII QTEL'96) QTEL-96 The XXIIIrd Congress of Theoretical Chemists of Latin Expression (XXIII QTEL-96) will be held in Caceres, Spain, from the 16th to the 20th of September 1996. Contributions in all areas of quantum chemistry and molecular modelling are welcome. The preliminar registration form (in postscript and electronic formats) and suplementary information can be found at the QTEL-96 home page: http://stark.udg.es/agora/CONGRESS/QTEL Abstracts and communications will be published in electronic format in The Molecular Modeling electronic Conference: http://bilbo.edu.uy/agora If you experience difficulties reaching these addresses try the mirror site of TMMeC closest to your place. A list of mirror sites can be found at: http://bilbo.edu.uy/agora/Mirrors.html South America http://stark.udg.es/agora/Mirrors.html Spain http://uqbar.ncifcrf.gov/agora/Mirrors.html USA When in TMMeC find your way through to QTEL-96 by accesing the Meetings page under the main entrance. If you can not get access using the World Wide Web you may contact the organizers directly. The e-Mail address of QTEL-96 is: qtel96@ba.unex.es or by regular mail at: Prof. A. HIDALGO GARCIA XXIII Congreso Internacional QTEL Departamento de Quimica Fisica Universidad de Extremadura 06071 Badajoz (Spain) Tel: +34-24-289400 Fax: +34-24-275576 or Prof. F. J. OLIVARES DEL VALLE XXIII Congreso Internacional QTEL Departamento de Quimica Fisica Universidad de Extremadura 06071 Badajoz (Spain) Tel: +34-24-289398 Fax: +34-24-275576 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From griffin@osc.edu Fri May 24 14:46:00 EDT 1996 Date: Fri, 24 May 1996 14:46:35 -0400 (EDT) Message-Id: To: jkl@osc.edu From: griffin@osc.edu (Lisa Griffin) Subject: 96.09.18 Lead Generation and Optimization Lead Generation and Optimization - Exploiting Drug Discovery Resources for Maximum Yield -------------------------------------------- * Combinatorial Chemistry * Chemical Diversity * Data Management * Library Design * High-Throughput Screening * Computer-Assisted Drug Design * 2D and 3D Databases * Natural Products * Peptidomimetric Design * Target Selection * Flexible Docking * 2D and 3D QSAR * Models of Oral Bioavailability * Parmacophore Mapping -------------------------------------------- Fostering New Insights Into Applied Drug Discovery September 18-19, 1996 To Register Call The Nassau Inn 1-800-599-4950 Princeton, New Jersey info@srinstitute.com [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Tue Jan 23 07:51:00 EST 1996 Date: Tue, 23 Jan 1996 13:13:59 GMT Message-Id: <199601231313.AA12859@pharma6.ethz.ch> To: chemistry@infomeister.osc.edu, chem-mod%mailbase@ac.uk, From: Didier Rognan Subject: 96.10.06 2nd Swiss Course on Medicinal Chemistry Second Swiss Course on Medicinal Chemistry 6-11 October 1996, Leysin, Switzerland organized by the Section of Medicinal Chemistry of the New Swiss Chemical Society SCOPE OF THE COURSE The course on medicinal chemistry offers to young scientists with a few years of experience in the pharmaceutical industry and interested Ph.D. students a broad overview of disciplines involved in modern preclinical drug research. The development of integrative abilities is a prerequisite to function in todays multidisciplinary drug discovery teams. The course is set up for synthetic organic chemists, as well as biologists and pharmacologists and those involved in drug design and the physicochemical characterization of biologically active compounds. Active participation by the participants in tutorials and the presentation of three case histories are important parts of the course. PROGRAMME AND LECTURERS What is medicinal chemistry? Prof. B. Testa (Uni. Lausanne, CH) Molecular & Cell Biology What are the targets for the medicinal chemist Dr. W. Schilling (Ciba, Basle - CH) Introduction to molecular biology Prof. T.H. Schwartz (Uni. Copenhagen, DK) Integration of molecular biology with medicinal chemistry Prof. T.H. Schwartz (Uni. Copenhagen, DK) Introduction to molecular immunology Dr. J.-Y. Bonnefoy (Glaxo, Geneva - CH) Lead Finding & Development Lead discovery Dr. M. Sills (Ciba, Summit - USA) Introduction to combinatorial chemistry Dr. E. Feder (Ciba, Basle- CH) Developing a lead Dr. D. Roberts (Zeneca, Macclesfield - UK) Patents and regulatory apects Dr. R. Ross (Sandoz, Basle - CH) Pharmacodynamics Principles of pharmacological assays Prof. H. M=F6hler (Uni. Z=FCrich, CH) Ion channels as drug targets Prof. U. Quast (Uni. T=FCbingen, D) Phamacokinetics, Toxicology & Drug Delivery Introduction to pharmacokinetics Prof. H. Spahn-Langguth (Uni. Halle, D) Introduction to drug metabolism Prof. B. Testa (Uni. Lausanne, CH) Introduction to molecular toxicoloy Prof. N.P.E. Vermeulen (Uni. Leiden, NL)= Formulation and drug delivery Prof. D. Crommelin (Uni. Utrecht, NL) Molecular Design & Lead Optimization Physicochemical concepts and drug absorption Dr. H. van de Waterbeemd (Roche, Basle - CH) Molecular modeling Prof. G. Folkers (ETH Z=FCrich, CH) Computer-assisted lead optimization Prof. H. Kubinyi (BASF, Ludwigshafen - D) Case Histories Development of aromatase inhibitors Prof. A. Bhatnagar (Ciba, Basle - CH) The story of LESCOL Dr. F. Kathawala (Sandoz, East Hanover - USA) Development of INVIRASE Dr. J. Lawton (Roche, Welwyn - UK) ORGANIZATION Prof. Gerd Folkers (ETHZ, chairman), Dr. H. van de Waterbeemd (Roche, vice-chairman) Dr. W. Froestl (Ciba), Dr. R. Jakob-Roetne (Roche), Dr. D. Rognan (ETHZ), Prof. B. Testa (Uni. Lausanne), Dr. R. Wenger (Sandoz) WORLD WIDE WEB A description of the course including programme, location, accomodation facilities and registration form can be found at the following URL: http://www.pharma.ethz.ch/leysin PRACTICAL INFORMATIONS Location The course will be held at the Classic Hotel in Leysin, Switzerland. In the heart of the "Alpes Vaudoises" and within easy reach of the towns of the Lake Geneva Region, Leysin is the perfect answer to the wishes and expectations of all those who love nature, winter and summer sports, walks, good food, the opportunity to meet interesting people, relaxation. Hotel The Classic is the largest hotel in Leysin, within the spirit of the resort. It offers a large array of single and double rooms, bars, restaurants, terrace, auditorium/cinema, gastronomic events. Registration fees The individual fee of Sfr 2500,- includes hotel accomodation with breakfast, course documentation, coffee breaks, lunches and dinner. Students pay a special price of only SFr 250,- (please include justification to your registration) Registration The registration form should be returned before the end of April 1996. The course is limited to about 60 participants. Confirmation and payment instructions will be sent to all accepted participants. Late registrations after May 1st 1996 will require 10% additional fee. Arrival Sunday October 11, 1996 in the afternoon. Welcome drink at 6 p.m. Language The official language of the course is English. ". . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . REGISTRATION FORM Second Swiss Course on Medicinal Chemistry (6-11 October 1996, Leysin, Switzerland) Name . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Organization . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Address . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Zip Code . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . City . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Country . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Present function . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Tel: . . . . . . . . . . . . . . . . . . . . . Fax: . . . . . . . . . . . . . . . . . . . . . E-mail: . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Signature . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Date . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Please return this form to: Prof. Gerd Folkers, Dpt. of Pharmacy - ETH Wintherturerstrasse 190- CH-8057 Z=FCrich, Switzerland Tel. +41.1.257 60 60, Fax: +41.1.262 15 80, E-mail: folkers@pharma.ethz.ch Payments should be made to: Bankaccount 0061-867802-80-1 of Cr=E9dit Suisse Claraplatz, CH-4005 Basel, Switzerland. (Ref: Swiss Med Chem) ----------------------------------------------------------- Dr. Didier Rognan Department of Pharmacy - ETH Winterthurerstr.190, Room I17M50 CH-8057 Zuerich phone:+41.1.257 60 63 fax: +41.1.262 15 80 email: didier@pharma.ethz.ch www: http://www.pharma.ethz.ch/~didier ----------------------------------------------------------- [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From amber-request@cgl.ucsf.EDU Thu Apr 4 17:55:00 EST 1996 From: mgmsorg@bellatrix.pcl.ox.ac.uk (mgmsorg) Subject: 96.10.07 1st Electronic Molec. Model. & Graphics Soc. Conf. To: amber@cgl.ucsf.EDU Date: Thu, 4 Apr 1996 23:31:00 +0000 (GMT) FIRST ELECTRONIC MOLECULAR GRAPHICS AND MODELLING SOCIETY CONFERENCE ******************************************************************** The First Electronic Molecular Graphics and Modelling Society Conference (MGMS EC-1) will be held on the Internet (the Net) and World Wide Web (the Web) from Oct 7-18, 1996. The conference is sponsored by Elsevier and the Molecular Graphics and Modelling Society and will be co-organized by Graham Richards, Art Olson, Rod Hubbard and Barry Hardy. MGMS EC-1 will be a fully international event open to all members of the scientific community and will cover a broad range of disciplines related to molecular modelling, graphics and simulation methods and applications. Conference subject areas are: Protein Structure; Membranes and Membrane Proteins; Bioinformatics; Computational Nanotechnology; Protein Folding; Modelling of In Vivo Activity; Knowledge-based Library Design; Surface Science; Host-guest interactions; Carbohydrates; Enzyme Mechanisms; Conformational Analysis; Nucleic Acids; Quantum Chemistry; Car-Parrinello Methods and Applications; Structure-based Design; Visualization; and Perspectives. Each subject area has a section convener who will screen abstracts sent by authors for suitability. Authors can opt to submit a non-permanent presentation like a normal conference poster or a presentation which will be refereed and considered for publication in the Journal of Molecular Graphics. Referees will be appointed by the section conveners. Presentations must be prepared in Hypertext Markup Language (HTML), graphics (GIF,JPEG) and other Web-compatible formats (VRML,Java,PDF) so that participants can view the papers via the World Wide Web. Aid and consultation will be provided to participants in the months prior to the event to help them with their presentation (Email:mgmsorg@bellatrix.pcl.ox.ac.uk). Further details will be given in the authors' guide accessible via the URL: http://bellatrix.pcl.ox.ac.uk/mgms/ During the conference discussions will take place via the Internet in real-time using a virtual conference centre based on a MOO (multiple-user domain, object oriented) and via Internet-accessible electronic mailing lists. Trial sessions for those not familiar with MOOs will be held before the conference. During the conference, a timetable for MOO discussion sessions of each section will be posted. Since these realtime discussions are an integral part of the conference, authors will be expected to attend one for their subject; the right is reserved not to referee submissions by authors who do not attend one of these sessions. The Conference will feature a Virtual Trade Center where commercial vendors, software and hardware developers, consultants, and contractors will be able to display their goods and services and provide software demonstrations in return for exhibition fees to support conference activities. Any potential exhibitors should contact Barry Hardy at barry@bellatrix.pcl.ox.ac.uk ******************* DEADLINES AND DATES 1) DO NOW - The MGMS mailing list Conference-related news and announcements will be posted regularly to the MGMS mailing list (http://bellatrix.pcl.ox.ac.uk/hypermail/mgms/). If you wish to subscribe to the MGMS list send the following one line message to majordomo@bellatrix.pcl.ox.ac.uk: subscribe mgms@bellatrix.pcl.ox.ac.uk your_email@address your_name 2) DO NOW - Registration The deadline for registration is Sept 15th 1996. Early registration is strongly encouraged to aid the efficient operation of the conference including the establishment of timely access to the conference. If you intend to participate in MGMS EC-1 please use the registration form accessible via http://bellatrix.pcl.ox.ac.uk/mgms/ which will be available for electronic registration starting April 22. The electronic registration will be used to construct a registrant database for the conference which will generate the conference mailing list and handle assignment of userids and passwords. In addition it is necessary to pay for registration via ordinary means: The conference fee will be 35 pounds sterling (50 US dollars) with a special rate for students of 20 pounds sterling (30 US dollars). A copy of a suitable student identification or a letter from the supervisor will be required to be charged at the lower rate. Cheques or bank orders (in pounds or dollars) should be made out to Greenlea Communications and mailed to: Dr. Barry Hardy, Physical and Theoretical Chemistry Laboratory, University of Oxford, South Parks Road, Oxford, OX1 3QZ, UK Please supply your complete name, address, fax and phone numbers, and email address in your correspondence. A conference userid and password will be forwarded to you. It is hoped to establish a credit card clearing service in May and information will be provided at the conference site in due course. Academic registrants from economically-disadvantaged countries can write to Barry Hardy requesting an exemption to the registration fee. Exemptions will be made on a discretionary basis taking into account the reasons given for the request and will be dependent on suitable funds being available. We will consider economically disadvantaged countries to include those of Eastern Europe, Africa, Central and South America, Indian sub-continent, etc. 3) DEADLINE for receipt of ABSTRACT. The deadline for receipt of presentation abstracts is July 1. Email your abstract directly to the appropriate section convener listed below. Fuller details of the scope of each section will be given in the authors' guide accessible via http://bellatrix.pcl.ox.ac.uk/mgms/ Your abstract should be no longer than 300 words. And remember to state which category of presentation (non-permanent poster or refereed paper) you wish. If you are unsure as to which section your abstract is suitable for, please email a possible section convener or Barry Hardy (barry@bellatrix.pcl.ox.ac.uk). Section conveners do have the discretion to reject abstracts, ask for revisions to an abstract or to send the abstract to the convener of a more suitable section. 4) DEADLINE for receipt of PRESENTATION The deadline for receipt of papers and posters is Sept 15th. You must deposit your text and graphics files at the conference ftp site for presentation at the conference. Ftp instructions are provided at the conference site. Hard copies of final refereed papers following the format of the Journal of Molecular Graphics should be sent by Dec 1 to: Graham Richards, Journal of Molecular Graphics, Physical & Theoretical Chemistry Lab, Sth Parks Rd, University of Oxford, Oxford, OX1 3QZ, UK. Journal guidelines will be posted at http://bellatrix.pcl.ox.ac.uk/mgms/ Although there is no limit to the graphics authors choose to display in their conference presentation, the editor reserves the right to limit the number of free colour figures in each printed journal article. 5) Refereeing Period The refereeing period will commence upon completion of the conference. If you have a presentation at MGMS EC-1 you may be requested to contribute a refereeing evaluation on another conference presentation. Referee reports will be due November 15. ******************* SECTIONS AND SECTION CONVENERS (Please email section conveners with questions related to your particular section and presentation. Details on the sections are accessible via http://bellatrix.pcl.ox.ac.uk/mgms/) Any general emails (such as registration queries, maillist queries, HTML queries, password queries, timetable queries, general technical advice on browsers and graphics, MOO queries, etc.) should be sent to: mgmsorg@bellatrix.pcl.ox.ac.uk 1. Protein Structure Rod Hubbard University of York, UK Email:rod@yorvic.york.ac.uk 2. Nucleic Acids David Beveridge Wesleyan University, USA Email:bever@rose.chem.wesleyan.edu 3. Membranes and Membrane Proteins Alan Robinson University of Oxford, UK Email:alan@bellatrix.pcl.ox.ac.uk and Terry Stouch Bristol-Myers Squibb, USA Email:stouch@dino.bms.com 4. Bioinformatics Convener to be announced Email:mgmsorg@bellatrix.pcl.ox.ac.uk 5. Computational Nanotechnology Al Globus NASA-Ames, USA Email:globus@nas.nasa.gov 6. Protein Folding Jeffrey Skolnick Scripps Institute, USA Email:skolnick@scripps.edu 7. Modelling of In Vivo Activity Edward Hodgkin Wyeth-Ayerst Research, USA Email:hodgkie@war.wyeth.com 8. Knowledge-based Library Design Mike Hann GlaxoWellcome, UK Email:mmh1203@ggr.co.uk 9. Surface Science Donald Brenner North Carolina State, USA Email:dwb@ripley.mte.ncsu.edu 10. Host-Guest interactions Jon Essex Southampton University, UK Email:J.W.Essex@soton.ac.uk 11. Carbohydrates and Protein-Carbohydrate Interactions Anne Imberty CNRS, France Email:imberty@nantes.inra.fr 12. Enzyme Mechanisms Guy Grant University College Dublin, Ireland Email:ggrant@macollamh.ucd.ie 13. Stochastic Methods for Conformational Sampling Robert Topper The Cooper Union, USA Email:topper@cooper.edu 14. Quantum Chemistry Tim Clark University of Erlangen, Germany Email:clark@organik.uni-erlangen.de 15. Structure-based Design David Winkler CSIRO, Australia Email:D.Winkler@chem.csiro.au 16. Car-Parrinello Methods and Applications Michele Parrinello Max-Planck Institute, Germany Email:prr@prr.mpi-stuttgart.mpg.de 17. Visualization Art Olson Scripps Institute, USA Email:olson@scripps.edu 18. Perspectives in Molecular Modelling Graham Richards University of Oxford, UK Email:gr@vax.ox.ac.uk [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Thu Jan 25 05:01:00 EST 1996 From: Date: Thu, 25 Jan 1996 10:56:46 +0000 To: chemistry@osc.edu Subject: 96.10.21 CONGRES DES CHIMISTES THEORICIENS FRANCAIS @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ 5eme Reunion des Chimistes Theoriciens Francais @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ 5eme R C T F 21 - 25 Octobre 1996 - Arcachon sous l'egide de l'Universite Bordeaux I de la Region Aquitaine du Ministere de l'Education Nationale et du Centre National de la Recherche Scientifique Objectif et Programme Les reunions des Chimistes Theoriciens Francais, qui s'etaient tenues a Orsay (1983), au col de la Schlucht (1985), a Bombannes (1987) et a Chantilly (1989), avaient permis de faire le point sur l'avancement de la discipline et de constater son impact grandissant dans le monde des experimentateurs. Cette 5eme Reunion des Chimistes Theoriciens Francais a pour but de renouer les liens entre les membres de la communaute, de faciliter les contacts entre les generations et d'etablir un bilan ainsi qu'une prospective sur les avancees de la Chimie Theorique. Cette reunion doit etre largement ouverte a tous les axes de la Chimie Theorique actuelle. Neanmoins, dans un souci d'harmonie des presentations, nous proposons de consacrer les quatre matinees aux quatre themes larges suivants: - Les methodes de la Chimie Quantique - Le langage orbitalaire en Chimie Theorique - La reactivite et la dynamique reactionnelle - Les systemes complexes: vers le macroscopique Un certain nombre de collegues chercheurs confirmes sont deja pressentis pour les conferences du matin (J. Angyan, M. Benard, X. Chapuisat, M. Field, J. Hafner, J. L. Heuilly, Y. Jean, C. Leforestier, C. Marsden, G. Pastor, P. Rosmus, A. Savin). Les communications de l'apres-midi seront reservees en priorite aux jeunes chercheurs theoriciens recrutes recemment dans nos laboratoires. Cette Reunion se tiendra au Palais des Congres d'Arcachon du 21 au 25 octobre 1996. Organisation des Journees -3 conferences d'une heure au maximum chacune discussions incluses (4 conferences le vendredi), chaque matin (4 matinees, soit 13 conferences), - 5 a 6 communications orales de 20 minutes chacune, en fin d'apres-midi (3 apres-midis, soit de 15 a 18 communications) - 2 seances de posters le mardi et le mercredi, en soiree. Comite Scientifique J. P. Daudey (Toulouse), C. Leforestier (Montpellier), J. C. Rayez (Bordeaux), J. L. Rivail (Nancy), F. Volatron (Orsay). Comite d'Organisation J.C. Rayez (responsable), F. Achard (tresorier), L. Bonnet, L. Ducasse, A. Fritsch, Ph. Halvick, M. Kressler, D. Liotard, M. Pesquer, M.-T. Rayez,, A. Salin, T. Stoeklin, G. Volpilhac Inscription $$$$$$$$$$$$ Le montant des frais d'inscription est de 900F. Logement et repas Le montant total des frais d'hebergement est de 2100F. Le logement sera assure dans des hotels de categorie 2* directement situes a proximite immediate du palais des Congres. Les repas seront servis sur le lieu du congres. Ce montant sera a regler directement au Palais des Congres lors de l'inscription definitive (la date limite pour cette inscription sera indiquee dans la 2eme circulaire). Renseignements et correspondance $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ 5eme RCTF Laboratoire de Physico-Chimie Theorique URA 503 CNRS Universite Bordeaux I, 33405 Talence Cedex. Tel. : 56.84.63.13 / FAX : 56.84.66.45 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ e.mail : achard @ lpct.u-bordeaux.fr <--- <--- <----<--------<------- $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ Bulletin d'inscription( a retourner par le reseau svp) a retourner avant le 15 mars 1996 Nom : Mr / Mme / Mlle ........................................................................ Prenom : ............................................................... Organisme : ........................................................................ ........................................................................ ........................................................................ Adresse : ........................................................................ ........................................................................ Tel. : FAX : e-mail : je souhaite participer et recevoir la 2eme circulaire: ................. je souhaite presenter : un poster ........................................ une communication orale........................... Titre : ................................................................ ........................................................................ ........................................................................ ........................................................................ ........................................................................ ........................................................................ ........................................................................ **************************************************** * * Michel PESQUER E-Mail: pesquer@lpct.u-bordeaux.fr * **************************************************** * Labo: Physicochimie theorique. - U.B.I. - 33405 Talence Cedex * * Tel 56 84 63 12 Fax 56 84 66 45 **************************************************** * Delegation Regionale du CNRS. - B.P.105 - 33402 Talence Cedex * * Tel 56 37 80 80 Fax 57 96 10 56 * *************************************************** [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-chminf-l@IUBVM.UCS.INDIANA.EDU Mon Apr 8 05:03:00 EDT 1996 Date: Mon, 8 Apr 1996 11:32:48 UTC From: suleyman aydin Subject: 96.10.22 Int. Symp. Chem. Natural Prod. To: 2 nd INTERNATIONAL SYMPOSIUM ON THE C H E M I S T R Y of N A T U R A L C O M P O U N D S (SCNC) 22-24 OCTOBER 1996 - ESKISEHIR / TURKEY The 1st Symposium on the Chemistry of Natural Compounds was held between october 5-7, 1994 in Tashkent, Uzbekistan. ... Interested scientists with OR without scientific contribution are invited Secreteriat: - - - - - - 2nd International Symposium on the Chemistry of Natural Compunds Dr. Nese KIRIMER Anadolu University Medicinal and Aromatic and Drug Research Centre (TBAM) 26470 - Eskisehir / TURKEY -the above address holds also for the snail-mail address- e-mail: tbam@vm.baum.anadolu.edu.tr fax-mail: +90.222.3350127 voice-mail: +90.222.3352952 telex.....: 35147 esak tr R E G I S T R A T I O N - - - - - - - - - - - - - - - - - - - - - - Registration includes attendance in all sessions, coffe/tea, lunch, welcome reception and symposium stationary. Venue . . . . . .: Anadolu University, Eskisehir, Turkey Language . . . . : English Registration fees: 60 USD (before 1st Aug.1996) 75 USD (after 1st AUg. 1996) Registration and accomodation are guaranteed, only after the fees are payed. Bank Transfer to: VAKIFLAR Bank, Anadolu University Bureau, Eskisehir TURKEY. Account no: 4000703 (USD account); 2000705 TL (account) For payment in Turkish Lira, the prevailing VAKIFBANK exchange rate at the time of payment shall be applied. (VAKIFLAR Bank and VAKFBANK are used for the same bank, the latter for the short name -typer's note-) HOTEL ACCOMODATION: The rates include bed and breakfast. Please include the room deposit with your Registration Fee. Hotel deposit per room is 20 USD. No reservation will be made without deposit. single (USD) double(USD) Anadolu Hotel 27 37 Buyuk Hotel 20 30 Emek Hotel 20 28 INFORMATION about PRESENTATIONS: Oral presentations : 15 min + 5 min discussion, Poster presentations: 75 cm x 120 height. R E G I S T R A T I O N F O R M- - - - - - - - - - - - - - - - - - - I shall participate in the 2nd International Symposium on the Chemistry of Natural Compounds, 22-24 October 1996 in Eskisehir, TURKEY title......: Prof./Dr./Mr./Ms. First Name.: Surname : Institute : Address : Postal Code: City: Country: Tel : Fax : e-mail : I would like to present an oral (_) and/or a poster (_) entitled ..... ........................................................................ ........................................................................ ........................................................................ (Please fill out the attached abstract form) I will use ( ) overhead ( ) slide project I would like to have the following accomodation for ......... nights starting from ....... to ........ Please tick the hotel and room chose single double Anadolu Hotel ( ) ( ) Buyuk Hotel ( ) ( ) Emek Hotel ( ) ( ) The amount USD / TL ....... (Registration, Hotel Deposit) has been transferred to VAKIFLAR BANK, Anadolu Univ.Bureau, Eskisehir, Turkey. I would like to pay credit card ( ) Visa ( ) Master / EURO Card No: Amount: Expiry date: Date: Signature: [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Wed May 1 13:59:00 EDT 1996 Message-Id: <1.5.4.32.19960501171423.0067e16c@whale.st.usm.edu> Date: Wed, 01 May 1996 12:14:23 -0500 To: chemistry@ccl.osc.edu From: Mike Stewart Subject: 96.11.01 5th Conf. on Current Trends in Comp. Chem. Sender: Computational Chemistry List Dear Colleagues: We are pleased to announce the 5th conference on CURRENT TRENDS IN COMPUTATIONAL CHEMISTRY. This symposium, organized by Jackson State University, will cover all areas of Computational Chemistry, as well as Quantum Chemistry. The local host of the conference is US Army Corps of Engineers Waterways Experiments Station in Vicksburg. The meeting will be held at the Holiday Inn of Vicksburg (40 miles west of Jackson), Mississippi, on November 1 & 2, 1996. The format consists of a series of plenary lectures and poster presentations on Friday and Saturday, covering applications as well as theory. In addition, a welcoming reception is scheduled on Friday night and a banquet on Saturday evening. We are planning to publish extended abstracts (up to 4 pages) of all invited talks and poster presentations. Original scientific contributions will be published in a special issue of the Journal of Molecular Structure (THEOCHEM). Manuscripts for inclusion in the special issue should be submitted in triplicate upon arrival at the registration desk. The submitted papers will follow the journal's standard refereeing procedure. Enclosed are Announcement Poster, a registration form, and housing information. The deadline for registration and abstract submission is September 1, 1996. Sincerely, Jerzy Leszczynski Chairman of the Organizing Committee Jackson State University Dept of Chemistry 1400 JR Lynch St. Jackson, MS 39217 Phone: (601) 973-3482 Fax: (601) 973-3674 E-Mail: jerzy2@iris5.jsums.edu PROGRAM The program will include invited papers and contributed posters in all areas of Quantum and Computational Chemistry. INVITED SPEAKERS Charles W. Bauschlicher, Jr. NASA Ames Research Center Pavel Hobza Czech Academy of Sciences Suehiro Iwata Institute of Molecular Science, Okazaki N. Yngve Ohrn University of Florida Josef Paldus University of Waterloo Jean-Louis Rivail Universite Henri Poincare Dennis Salahub Universite de Montreal Harold Scheraga Cornell University Peter Schwerdtfeger University of Auckland Gustavo E. Scuseria Rice University John Stanton University of Texas at Austin Mark Thompson Pacific Northwest Laboratory Updated information on conference activities and the subjects of the invited speakers' talks will be available on the World Wide Web at http://tiger.jsums.edu:8080/~mikes/compconf.htm Registration form: 5th Conference on CURRENT TRENDS IN COMPUTATIONAL CHEMISTRY NOVEMBER 1 & 2, 1996, Jackson, Mississippi 1. NAME: MAILING ADDRESS: TELEPHONE: FAX: E-MAIL: 2. If you wish to present a poster, please indicate the title below. All abstracts are due September 1, 1996 (up to 4 pages in length, presenting author underlined, photo-ready quality, in duplicate) to ensure publication in the Conference Materials. TITLE: AUTHORS: 3. Conference materials, Banquet and reception fee, all meals from breakfast on Friday through dinner on Saturday, coffee and refreshments are included per paid participant. Make checks payable to : Conference on "Current Trends in Computational Chemistry" in accord with the fee structure listed below. Registration fee before September 1, 1996: $150.00 $_______ Registration fee thereafter $200.00 $_______ Registration fee at student discount $ 75.00 $_______ 5. HOUSING: The organizers will not make housing reservations. In order to reserve a room at a special conference rate of $50.00-$60.00 per room, call Holiday Inn of Vicksburg, 3330 Clay Street, Vicksburg, MS 39180. Phone:(601)636-4551, Fax:(601)636-4552. The reservation should be arranged with the Holiday Inn before October 15, 1996. I do___ do not___ plan to stay at the conference hotel. I do___ do not___ plan submit a paper to the special issue of THEOCHEM. _____________________ signature Please type all entries and return to Jerzy Leszczynski, Department of Chemistry, Jackson State University. P.O.Box 17910, Jackson, MS 39217. Mike Stewart, Graduate Polymer Chemist Primary: mstewart@whale.st.usm.edu The University of Southern Mississippi Secondary: mikes@tiger.jsums.edu GS d--@ H-- s+: g+ a- w+@ v+ C++ UA+ N++ 5++ j++ b++@ e+++ u** y+++ n---- -------This is added Automatically by the Software-------- -- Original Sender Envelope Address: mstewart@whale.st.usm.edu -- Original Sender From: Address: mstewart@whale.st.usm.edu CHEMISTRY@ccl.osc.edu: Everybody | CHEMISTRY-REQUEST@ccl.osc.edu: Coordinator MAILSERV@ccl.osc.edu: HELP CHEMISTRY or HELP SEARCH | Gopher: ccl.osc.edu 73 Anon. ftp: ccl.osc.edu | CHEMISTRY-SEARCH@ccl.osc.edu -- archive search Web: http://ccl.osc.edu/chemistry.html [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From huang@mazda.wavefun.com Wed Apr 10 21:37:00 EDT 1996 From: "Wayne Huang" Message-Id: <9604101723.ZM8150@mazda.wavefun.com> Date: Wed, 10 Apr 1996 17:23:47 -0700 Reply-To: huang@wavefun.com To: CHEMISTRY@infomeister.osc.edu, sparlist@mazda.wavefun.com Subject: 96.11.06 Computational Chemistry Workshops Hello all, Workshop time again! We are continuing to offer three-day intensive Computational Chemistry Workshops to our chemistry community. Due to the popular demand on June workshop, I have scheduled a second workshop in June (June 26-28), in addition to the one in June 12-14. Drop me a line at workshop@wavefun.com for a complete brochure. Meanwhile, happy computing! --Wayne Attachment is the information on the workshop and course materials. The complete brochure can be sent via fax/mail upon request. ====================================================================== ------------------------------------ | COMPUTATIONAL CHEMISTRY WORKSHOP | ------------------------------------ Intensive 3-day workshops focus on application of modern electronic structure methods to chemistry. Lectures will describe underlying theory, assess performance of modern electronic structure methods, outline practical strategies for doing calculations, and illustrate results of applications to diverse chemical problems. Laboratories provide hands-on experience using a wide selection experiments, as well as ample time to explore your own chemistry. Visualization and animation will also be presented for both educational demonstration and research presentation. Here are the summary of workshop information: _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ _/ _/ _/ COMPUTATIONAL CHEMSITRY WORKSHOPS _/ _/ _/ _/ Format: 3-day intensive workshop on electronic structure _/ _/ methods and applications, and hands-on molecular _/ _/ modeling laboratory on individual workstations. _/ _/ It will provide: _/ _/ _/ _/ o Concise summary of modern electronic structure _/ _/ methods _/ _/ o Assessment of range and performance of their _/ _/ applications _/ _/ o Hands-on experience in molecular modeling _/ _/ o Graphical Analysis of results _/ _/ o Visualization and animation of structures and _/ _/ reactions _/ _/ _/ _/ Schedule: June Workshop (1): June 12-14, 1996 _/ _/ June Workshop (2): June 26-28, 1996 _/ _/ September Workshop: September 4-6, 1996 _/ _/ November Workshop: November 6-8, 1996 _/ _/ _/ _/ Instructors: Lecture Section - Dr. Warren Hehre _/ _/ Lab Section - Dr. Wayne Huang _/ _/ _/ _/ Location: Wavefunction, Inc. Irvine, California, USA _/ _/ _/ _/ Fee: $1000 (50% off for academics, $500), which _/ _/ includes course registration, five computational _/ _/ textbooks and one animated CD-ROM, all breakfasts _/ _/ and lunches. _/ _/ _/ _/ Textbooks: o "Chemistry with Computation", Warren Hehre & _/ _/ Wayne Huang, 1995. _/ _/ _/ _/ o "A Laboratory Book of Computational Organic _/ _/ Chemistry", Warren Hehere, Alan Shusterman & _/ _/ Wayne Huang, 1996. _/ _/ _/ _/ o "Experiments in Computational Organic Chemistry"_/ _/ Warren Hehre, Lonnie Burke, Alan Shusterman and _/ _/ William Pietro, 1993. _/ _/ _/ _/ o "A Short Course in Modern Electronic Structure _/ _/ Methods", Warren Hehre, 1995. _/ _/ _/ _/ o Educational CD-ROM "SpartanLive - Visualization _/ _/ of Chemical Structures and Reactions", Tom Hehre_/ _/ Lonnie Burke, Wayne Huang & Warren Hehre, 1995. _/ _/ _/ _/ o "Practical Strategies for Electronic Structure _/ _/ Calculations", Warren Hehre, 1995. _/ _/ _/ _/ Information: Workshop WWW: http://www.wavefun.com/workshop.html_/ _/ or contact Wayne Huang for further information _/ _/ including detailed brochure and course curriculum._/ _/ Tel: (714)955-2120 Fax: (714)955-2118 _/ _/ E-mail: workshop@wavefun.com _/ _/ _/ _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From montero@coch01.chm.tu-dresden.de Thu Apr 6 12:37:09 1995 From: montero@coch01.chm.tu-dresden.de (Luis Montero) Message-Id: <9504061734.AA10974@coch01.chm.tu-dresden.de> Subject: 96.11.27 Conference on Chemistry (Santiago de Cuba) To: jkl@osc.edu Date: Thu, 6 Apr 1995 18:34:36 +0100 (NFT) Cc: montero@coch01.chm.tu-dresden.de (Luis Montero) The Cuban Chemical Society and the Universidad de Oriente, in Santiago de Cuba, invites to the 15th. CONFERENCE ON CHEMISTRY to be held in Santiago de Cuba, November 27 to 29, 1996. The languages of the meeting are Spanish and English. The goals are to expose and discuss scientific research results in the most general fields of Chemistry practiced in Cuba. This triennial Conference is considered as the national congress of Cuban chemists, usually having certain participation of guests from abroad. Some important personalities in the field of Computational an Theoretical Chemistry have stated their interest to attend the meeting and lecture there, as Russel Boyd and Roald Hoffmann, and some others are answering by the time. All those interested to receive more information can address their inquires to: Organizing Comitee 15th. Conference on Chemistry Universidad de Oriente Santiago de Cuba 90500, Cuba e-mail: xvconf@cnm.ispjam.cu fax: (53 226) 32 689 phone: (53 226) 32 263 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Tue Mar 19 21:23:00 EST 1996 Date: Wed, 20 Mar 1996 12:26:35 +1000 To: chminf-l@iubvm.ucs.indiana.edu, chemistry@osc.edu From: D.Winkler@chem.csiro.au (Dr. Dave Winkler) Subject: 96.12.08 Med & Agri RACI/Melbourne RACI MEDICINAL & AGRICULTURAL DIVISION 13TH NATIONAL CONFERENCE "UP AND COMING RESEARCH IN AUSTRALIA" 8-11 DECEMBER, 1996, Monash University, Clayton 3168, Victoria, Australia The conference will cover all aspects of medicinal and agricultural chemistry. Papers are invited for both lecture and poster sessions. The meeting will be held in conjunction with the ASCEPT pharmacology conference and some joint sessions will be organized. The conference will focus on students and new researchers, emerging research areas in medicinal and agricultural chemistry, and the interaction of medicinal chemists and pharmacologists. There will also be a symposium on research funding and the research/industry interface. Preliminary session topics include: o agrochemistry; o toxins; o anti-infectives; o enzyme inhibitors; o automated methods of synthesis and screening; o glycobiology and glycochemistry; o DNA and drugs; o QSAR methods and o medicinal chemistry teaching. Registration forms and details will be published later to this list and on our Web page. Enquiries to: Dr. Margaret Wong, Department of Applied Chemistry, Swinburne University of Technology, Hawthorn 3122 Victoria Ph: (03)9214-8542 Fax: (03)9819-0834 email: marg@chem1.chem.swin.edu.au or me. Cheers, Dave Dr. David A. Winkler Voice: 61-3-9542-2244 Principal Research Scientist Fax: 61-3-9543-8160 CSIRO Division of Chemicals and Polymers CSIRO: http://www.csiro.au Private Bag 10,Rosebank MDC, Clayton, Australia http://www.wark.csiro.au [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-chemistry@osc.edu Fri May 3 07:17:00 EDT 1996 From: uucp@gndu.ernet.in Date: Fri, 03 May 96 16:42:54 GMT+5 Subject: 97.01.05 IUPAC - Chemical and Biological Thermodynamics To: chemistry@osc.edu I U P A C INTERNATIONAL CONFERENCE on CHEMICAL and BIOLOGICAL THERMODYNAMICS JANUARY 5-8, 1997 Amritsar, India Topics : Recent Advances in basic and applied Thermodynamics in the following areas (1) Non-reactive systems (2) Critical fluids (3) Phase transitions (4) Adsorption processes (5) Interfacial phenomena (6) Ligand binding processes (7) Energetics of biological systems and (8) New Techniques International Organizing Committee : Barthel, J. (Germany) Jain, D.V.S. (India) Kimura, T. (Japan) Rouquerol, J. (France) Schwarz, F. (U.S.A.) Wadso, I. (Sweden) Chairman Place : Amritsar is a very popular for its GOLDEN TEMPLE and Jallian Walla Bagh. Himalayas are closeby. Guru Nanak Dev University is the host. Address for Correspondence and further information : Postal: Prof. Bhajan Singh Department of Chemistry Guru Nanak Dev University Amritsar - 143 005 India Phone : +91-183-258845 (work) +91-183-257011 (home) Fax : +91-183-258820 Email : bhajan@gndu.ernet.in Provisional Registration Form : Name : Institution : Postal address : E-mail address : Title of the paper : Last date for response : 1 June, 1996 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@infomeister.osc.edu Wed Mar 20 14:56:00 EST 1996 From: Date: Wed, 20 Mar 1996 10:27:16 -0800 (PST) To: announce@santafe.edu, chemistry@infomeister.osc.edu Subject: 97.01.06 Modern Concepts in Macromolecular Modeling Call for Papers Modern Concepts in Macromolecular Modeling Pacific Symposium on Biocomputing (http://cgl.ucsf.edu/psb) Ritz-Carlton Kapalua, Maui, Hawaii January 6-9, 1997 Co-chairs Chairs: Jurgen Bajorath, Bristol-Myers Squibb Research Institute Teri E. Klein, University of California, San Francisco The Pacific Symposium on Biocomputing (PSB-97) is an international, multidisciplinary conference for the presentation and discussion of current research in the theory and application of computational methods in problems of biological significance. We are currently soliciting manuscripts for a highly interactive workshop-like session "Modern Concepts in Macromolecular Modeling" and/or abstracts for an accompanying poster session. The session will assess state-of-the-art approaches in the area of macromolecular modeling, in particular protein modeling, to highlight their opportunities, caveats, and limitations. Contributions which introduce or illustrate novel computational methods and which present contemporary applications are equally encouraged. Scientific focal points include: * the development and application of various energy functions for - analysis of the energetics and dynamics of macromolecular structures and their interactions - protein fold recognition - ab initio folding of proteins on the computer - evaluation and assessment of molecular models * techniques to construct protein models in the presence of "twilight zone" sequence similarities such as - analysis of multiple sequences and/or structures - generation of sequence-structure alignments - interactive or automated computer modeling programs Scientific context: While the use of predictive methods to generate and analyze three-dimensional models is increasing, the objectives of such modeling and the problems involved are changing. Classical homology modeling on the basis of significant sequence similarity has more or less introduced macromolecular modeling at times when only a rather limited number of experimentally determined protein structures were available. The scenario has changed dramatically. Many more structures have been determined, and it is a significant task in itself to compare, analyze, and classify these structures. It has become possible to study many intra- and intermolecular interactions in detail, and much effort is currently being spent to understand such interactions in more quantitative energetic terms; be it on the basis of various (free) energy calculations or automated docking procedures. Implications of these studies for drug or protein design are evident. Sequence databases grow at even much faster pace than structural databases, and this is considered a major reason for the increasing interest in modeling. However, popular targets of protein modeling attempts often display, if at all, low or barely detectable sequence similarities to known structures. In these cases, it is difficult to establish structural relationships, even if they exist, and to identify structural templates for modeling. The advent of inverse folding and fold recognition methods has changed the approach to some of these problems. Nevertheless, to apply the results of a fold recognition study, to generate a precise and global sequence-structure alignment, and to actually build a model remains difficult and still requires many subjective decisions. In parallel to novel structure-based or comparative approaches, computational ab initio folding of (small) proteins is, for the first time, successfully performed, albeit at still limited resolution. INSTRUCTIONS FOR AUTHORS PSB '97 will publish peer-reviewed full papers in an archival proceedings. Each accepted paper will be allocated 12 pages in the proceedings volume. Manuscripts adhering to the guidelines set forth on the the PSB web pages will be accepted. Full papers must not have been previously presented or published, nor currently submitted for journal publication. Once accepted to the conference, a paper may be submitted for journal publication. Each manuscript will be refereed by at least four reviewers. Due dates -------------- May 15, 1996 300 word abstract to bajorath@protos.bms.com June 15, 1996 Five copies of the manuscript August 15, 1996 Notification of accepted papers September 15, 1996 Accepted camera ready manuscripts Five copies of all full papers must be submitted to: PSB-97 c/o Section on Medical Informatics Stanford University Medical School, MSOB X215 Stanford, CA 94305-5479 USA Authors who do not wish to submit a full paper are welcome to submit 1-2 page abstract adhering to the guidelines set forth on the PSB web pages, which will be distributed at the meeting separately from the archival proceedings. Due dates -------------- May 15, 1996 300 word abstract to bajorath@protos.bms.com August 15, 1996 Notification of accepted abstract/poster September 15, 1996 Accepted camera ready abstract Please send abstracts and questions regarding this session to: Jurgen Bajorath Bristol-Myers Squibb Res. Inst. 3005 First Avenue Seattle, WA 98121 bajorath@protos.bms.com klein@cgl.ucsf.edu Tel (206) 727-3612 Fax (206) 727-3602 For more information on the Pacific Symposium on Biocomputing, please see our web site at http://cgl.ucsf.edu/psb or contact: Ms. Sharon Surles PSB Coordinator Interactive Simulations, Inc. 5330 Carroll Canyon Road, Suite 203 San Diego, CA 92121 psb@intsim.com Phone: +1 (619) 658-9782 FAX: +1 (619) 658-9463 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] Conference Announcement And Call for Papers BIOPOLYMER STRUCTURES: WHERE DO THEY COME FROM? WHERE ARE THEY GOING? EVOLUTIONARY PERSPECTIVES ON BIOPOLYMER STRUCTURE AND FUNCTION A Seminar Track in the Second Pacific Symposium on Biocomputing January 6-9, 1997 Ritz-Carlton Kapalua, Maui, Hawaii info at: http://www.dkfz-heidelberg.de/tbi/people/bornberg/psb2/eop.html Biological macromolecules are the result of eons of evolution. In order to understand these macromolecules, it is necessary to understand the evolutionary pressures that determined their current form. Conversely, the properties of these macromolecules encode this heritage, and can provide insight into the process of evolution. The effort to understand, reconstruct and simulate the evolution of biopolymers, including their structure and function, has become a key task involving such diverse fields as evolutionary biology, molecular biology, structural biology, biophysical chemistry, and bio-informatics. This track, part of the Second Pacific Symposium on Biocomputing, invites scientists from related disciplines to present original papers that discuss new techniques, theories, insights and approaches for understanding the evolution of biopolymers. We welcome papers describing results from a wide range of possible methodologies, including analyses of the databases of biomolecular sequences and structures, simple conceptual and computational evolutionary models, and computational perspectives on experimental results. DEADLINES Submission of Full Papers: July 1 Notification of Acceptances: August 22 Camera ready copy due: September 15 Conference: January 6-9, 1997 Further Information concerning possible topics, literature and organisation of the conference can be obtained from the web: http://www.dkfz-heidelberg.de/tbi/people/bornberg/psb2/eop.html For questions about the symposium track and about possible manuscript submissions, please contact the track organizers: Erich Bornberg-Bauer, German Cancer Research Center Tel.: (+49 - 62 21) 42 - 27 25 Fax.: (+49 - 62 21) 42 - 28 49 email: bornberg@dkfz-heidelberg.de , erich@santafe.edu Richard A. Goldstein, University of Michigan tel: (+1 - 313) 763 - 80 13 fax: (+1 - 313) 747 - 48 65 email: richardg@chem.lsa.umich.edu For general questions about the conference, contact the conference coordinator: Sharon Surles, IS, Inc., phone: +1 (619) 658-9782 fax: +1 (619) 658-9463 email: psb@intsim.com url: http://cgl.ucsf.edu/psb/psb.html [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From mailh@comp.bioz.unibas.ch Thu Mar 14 18:55:00 EST 1996 Date: Thu, 14 Mar 1996 09:58:38 -0800 (PST) From: "Steven M. Thompson" To: manypeople Subject: 97.01.06 Pacific Symp on Biocomputing Education Session CFP Dear Colleague, Please find enclosed a "Call for Participation" for the upcoming educational issues session to be held as part of the 1997 Pacific Symposium on Biocomputing (PSB '97). We are very excited about this meeting and about our session. We hosted a similar session at PSB '96 that was favorably received and generated a considerable amount of interest. To the best of our knowledge no other meetings on computational approaches to molecular biology provide a forum on educational issues, yet this is and will remain an extremely important and relevant topic in this field. Please take a few minutes to fill out and return the enclosed questionnaire if you didn't do it for us last year. We would especially like your comments regarding what you think are the most important issues in biocomputing education. Plan to submit a paper or poster if you can, but at least mark the meeting on your calendar and consider joining us in Hawaii next year. Regards, Susan J. Johns and Steven M. Thompson +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++= +++++ A Call For Participation: BIOCOMPUTING EDUCATION II: FURTHER CHALLENGES AND OPPORTUNITIES "The Workshop Setting" Pacific Symposium on Biocomputing Hawaii - January 6-9, 1997 Ritz Carlton Kapalua on Maui Session Chairs: Susan J. Johns and Steven M. Thompson Center for Visualization, Analysis and Design in the Molecular Sciences (VADMS) Washington State University Pullman, WA 99164-1224 phone: (509) 335-0424 & 335-0533 FAX: (509) 335-9688 & 335-0540 e-mail: prcadams@ribozyme.vadms.wsu.edu thompson@ribozyme.vadms.wsu.edu We invite participation in the 1997 Pacific Symposium in Biocomputing (PSB '97) Educational Issues Session. The PSB '97 Biocomputing Education Session will focus on "the workshop format: How to fund, organize, and implement for success." We particularly want to encourage the submission of manuscripts and poster abstracts covering various aspects of delivering workshops within any subspecialty of biocomputing; however, we do not wish to discourage the submission of general works in all manners of biocomputing education as well. Please refer to our World Wide Web pages on this field for an overview of some of the many resources available (http://ribozyme.vadms.wsu.edu/~vadms/teach.html). At present there is little defined curricula for computational molecular biology. Although specific individuals have developed courses or workshops, educational materials such as textbooks or laboratory exercises are not widely available. In addition to the absence of formal materials, there is also a lack of communication among those of us who are now teaching courses in this domain. Correcting the deficiencies regarding the lack of educational materials and the lack of communication on educational issues represents both a challenge and an opportunity for the community of scientists who are currently doing research in biocomputing. Recognizing this need for an educational forum, the Pacific Symposium on Biocomputing has once again included our session on biocomputing education as part of its overall program. Our hope is that this session will further serve as an important node with regard to the dissemination of educational materials, information, and approaches in this field. Our session will be structured to encourage the open exchange of information regarding teaching philosophies, teaching materials, and teaching experiences --- "how" to teach biocomputing --- especially using the workshop format, between all participants. It will consist of a poster session plus an hour long discussion forum with a panel consisting of individuals who have presented successful biocomputing workshops. We will also nominate the best paper submitted to our session for possible oral presentation during a general session. The PSB conference co-chairs will select a manuscript from the nominated papers submitted by each session for these oral presentations. We further hope to organize informal discussion groups to be held periodically throughout the conference. We feel that this is particularly important in order to help overcome many participants' inertia regarding intragroup conversation. Submissions: We encourage you to submit full technical papers on biocomputing education, particularly using the workshop format, to be included in a standard refereeing process. Submitted papers will be peer reviewed by at least three independent referees. Those papers that are accepted will be published in an archival proceedings. The papers are restricted to 12 pages; PSB format templates will be provided. We envision that such papers could range from philosophical discussions on biocomputing education to the nuts-and-bolts of particular workshops that are enjoying significant success. As mentioned above, we will select one manuscript from the accepted papers for possible oral presentation. Authors who do not wish to submit a peer-reviewed paper are encouraged to submit a poster abstract. These abstracts will not be published in the proceedings. However, they will be distributed to all attendees as a separate volume. Furthermore, all abstract authors will have the opportunity to display their posters and/or deliver live computer demonstrations. We also envision that many of the discussion forum panelists will be from this group as well as from those whom have submitted papers. If you have been involved in presenting biocomputing technigues within a workshop format, please indicate in your submission whether you would be interested in serving on this panel. Even if you do not want to submit anything officially to the session, we hope that you will be able to attend and participate in the conference. Bring your outlines, syllabi, laboratory exercises, videotapes, or any other instructional means, as well as your ideas to share among the participants. We want your involvement. General Conference Description: PSB '97 will be held January 6-9, 1997, and will be the 4th consecutive annual meeting (inclusive of HICCS 94-95 biocomputing subsection) devoted to the broad domain of computational biology, with an emphasis in the data-rich area of molecular biology. PSB '96 attracted 145 participants from throughout the world. PSB is one of the oldest, continously held meetings devoted to the biology/computer science interface and is distinguished from other conferences in this domain by its emphasis on tool development. Please refer to the PSB World Wide Web pages (http://cgl.ucsf.edu/psb/) for an announcement of the upcoming meeting, and the last meeting's announcement, attendee listing, and delivered papers (many available in PostScript format for downloading). Important specific features of this conference are: 1. organization of the meeting is by the participants themselves, who submit proposals for sessions that are then selected by the organizing committee; 2. the chosen session chairs issue calls for papers for their respective sessions and then oversee the review of the submitted papers; 3. invitations to give oral presentations in the various sessions are predicated upon the acceptance of peer-reviewed manuscripts; 4. the accepted papers are published as a hardbound conference proceedings (PSB'96, ISBN 981-02-2578-4); 5. an electronic version of the conference proceedings is also available; 6. live software demonstrations across a broad domain of biology are featured; and 7. an educational issues forum is included within this research meeting. The teaching of computational biology and molecular biology are in their formative stages; this educational forum can play a pivotal role in the development of this field. About 20 proposals for sessions were submitted to the organizing committee for PSB '97; these were pared down to include at least the following six topical areas: 1) intelligent databases for molecular biology; 2) recent developments in visualization; 3) molecular evolution; 4) analysis and prediction of protein structure; 5) new directions in molecular dynamics, including quantum mechanical/molecular mechanical hybrid systems; 6) educational issues, particularly using the workshop format. Key dates: Immediate -- Return of questionnaire July 1 -- Manuscripts and poster abstracts due (extensions allowed by arrangement) August 15 -- Review process must be finished September 15 -- Final, camera ready copy, due +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++= +++++ Pacific Symposium on Biocomputing --- Educational Issues Questionnaire (We sent out a similar questionnaire last year; if you filled it out then, there is no need to repeat the work, unless you want to update some sections --- we have your data on file. Thanks.) Please provide us with the following information: Name: E-Mail: Address: Telephone: FAX: General comments on Biocomputing Education: Courses or workshops you are teaching in the broadly defined field of "Biocomputing" and the year such courses or workshops began: A brief statement of your willingness to participate in the 1997 meeting as one: o Who would submit a paper or poster abstract by July 1 describing course, workshop, or curriculum issues, and who would subsequently attend the meeting to present the poster or paper (oral paper presentation - if nominated by us and chosen for delivery by PSB organizing committee); (yes or no): if yes, tentative title, and whether you wish to submit in paper or poster format: o Who would plan to attend the meeting, participate in the panel discussion, the software demonstrations, and the poster session on educational issues, but who would not submit a paper or poster; (yes or no): o Who might or might not attend the meeting, but who would be willing to review papers. (yes or no): Names and addresses of others who might be interested in participating in the educational session, especially the names and addresses of possible referees: Finally, as there might be some limited funds available to support participants, please indicate whether you would require financial support to attend the meeting. Funds would be absolutely required, yes or no: Please e-mail the filled-out questionnaire to: thompson@ribozyme.vadms.wsu.edu or FAX to: (509) 335-9688 or snail-mail to: Steve Thompson Washington State University VADMS Center Pullman WA 99164-1224 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From scistra@frodo.cs.sandia.gov Sat Apr 13 18:33:00 EDT 1996 Date: Sat, 13 Apr 96 16:32:42 MDT From: scistra@cs.sandia.gov (Sorin C. Istrail) Message-Id: <9604132232.AA05598@frodo.cs.sandia.gov.noname> To: chemistry-request@infomeister.osc.edu Subject: 97.01.20 1st Ann. Inter. Conf. Comp. Molec. Biol. CALL FOR PAPERS FIRST ANNUAL INTERNATIONAL CONFERENCE ON COMPUTATIONAL MOLECULAR BIOLOGY (RECOMB 97) January 20-22, 1997 Eldorado Hotel Santa Fe, New Mexico Co-sponsored by SLOAN Foundation Association for Computing Machinery US Department of Energy http://www.cs.sandia.gov/recomb97 The First Annual Conference on Research in Computational Molecular Biology (RECOMB 97), co-sponsored by the SLOAN Foundation, the Association for Computing Machinery (ACM) and US Department of Energy will be held in Santa Fe, New Mexico, January 20--22, 1997. Papers reporting on original research (both theoretical and experimental) in all areas of computational molecular biology are sought, including surveys of important recent results/directions. Typical but not exclusive topics of interest include: - Genomics - Molecular sequence analysis - Recognition of genes and regulatory elements - Molecular evolution - Protein structure - Combinatorial libraries and drug design - DNA computing ABSTRACT SUBMISSION: Authors are requested to send 10 copies (preferably two sided copies) of a detailed extended abstract (5-10 pages) to: Professor Michael Waterman RECOMB 97 Program Chair University of Southern California Department of Mathematics, DRB 155 Los Angeles, CA 90089-1113 An abstract must be received by July 1, 1996. This is a firm deadline. Simultaneous submission to another conference or journal is allowed. CONFERENCE PROCEEDINGS: The extended abstracts for the Conference will be published by ACM Press and will be available at the Conference. A selection of the accepted extended abstracts in their final journal versions will be invited to appear in a special issue of the Journal of Computational Biology devoted to RECOMB 97. NOTIFICATION: Authors will be notified of acceptance or rejection by a letter mailed on or before August 15th, 1996. A final copy of each accepted paper is required by September 15, 1994. An author of each accepted paper is expected to attend the Symposium and present the paper; otherwise alternative arrangements should be made to have the paper presented. Limited financial support for the authors of the accepted papers will be available. ABSTRACT PREPARATION: An abstract should start with a succinct statement of the problem, the results achieved, their significance and a comparison with previous work. This material should be understandable to nonspecialists. A technical exposition directed to the specialist should follow. The length, excluding cover page and bibliography, should not exceed 10 pages. The manuscript should be easy to read, preferably using 11 point font size on U.S. standard 8 1/2 by 11 inch paper. If authors believe that more details are necessary to substantiate the claims of the paper, they may include a clearly marked appendix. An E-mail address for the contact author should be included. Conference Events THE STANISLAW ULAM MEMORIAL COMPUTATIONAL BIOLOGY ADDRESS. The Banquet of the Conference will host the Stanislaw Ulam Memorial Lecture awarded by RECOMB to a scientist who has made major contributions in the computational aspects of the field. Dr. Eric Lander (MIT) will be delivering the first Stanislaw Ulam Address. THE DISTINGUISHED CONFERENCE LECTURE. The conference will start with the Distinguished Conference Lecture awarded by RECOMB to a scientist who has made major contributions in the biological aspects of the field. Dr. Rich Roberts (New England Biolabs), the 1994 Nobel Laureate will be delivering the Distinguished Conference Lecture. THE DISTINGUISHED NEW TECHNOLOGIES LECTURE. A lecture describing emerging, new technologies will be delivered by Dr. Robert Lipshutz (Affymetrix). BEST PAPER BY A YOUNG SCIENTIST AWARD. This award will be given to the best paper written solely by one or more recent graduates or students. An abstract is eligible if all authors are recent graduates (within 2 years from Ph.D.) or full-time students at the time of submission. This should be indicated in the submission letter. The program committee may decline to make the award or may split it among several papers. STEERING COMMITTEE: Sorin Istrail (Sandia National Laboratories) Richard Karp (University of Washington) Thomas Lengauer (GMD-SCAI, Germany) Pavel Pevzner, Chair (University of Southern California) Ron Shamir (Tel-Aviv University, Israel) Michael Waterman, Chair (University of Southern California) PROGRAM COMMITTEE MEMBERS: Steven Altschul (National Center for Biotechnology Information) Bonnie Berger, Publication Chair (MIT) Ken Dill (University of California San Francisco) Martin Farach (Rutgers University) Phil Green (University of Washington) Sorin Istrail, Chair of the Organizing Committee (Sandia National Laboratories) Richard Karp (University of Washington) Martin Karplus (Harvard University) Thomas Lengauer (GMD-SCAI, Germany) Webb Miller (Pennsylvania State University) Gene Myers (University of Arizona) Maynard Olson (University of Washington) Pavel Pevzner, (University of Southern California) Rich Roberts (New England Biolabs) David Sankoff (University of Montreal) Ron Shamir (Tel-Aviv University, Israel) Temple Smith (Boston University) Terry Speed (University of California Berkeley) Gary Stormo (University of Colorado) Martin Vingron (German Cancer Center) Tandy Warnow (University of Pennsylvania) Michael Waterman, Chair of the Program Committee (University of Southern California) Bruce Weir (North Carolina State University) The PMMB Meeting exploring the applications of statistics in molecular biology will be held in Santa Fe on January 14-19, 1997, just preceding RECOMB 97. Contact Sylvia Spengler sylviaj@violet.berkeley.edu (510)643-7799 for further information. LOCAL ARRANGEMENTS COMMITTEE: William Hart (Sandia National Laboratories), Chris Fields (National Center for Genome Resources), Sylvia Spengler (Coordinator with the PMMB Conference). Information about local arrangements can be obtained by consulting the conference web page http://www.cs.sandia.gov/recomb97 or from the Local Arrangements Chairman: Sorin Istrail Sandia National Labs Department 9423, MS 1110 Albuquerque, NM 87185-1110, USA phone: (505) 845-7612 fax: (505) 845-7442 scistra@cs.sandia.gov http://www.cs.sandia.gov/~scistra [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From grfamini@cbdcom.apgea.army.mil Tue Oct 18 20:09:46 1994 Date: Tue, 18 Oct 94 20:04:31 EDT From: George R Famini To: chemistry@osc.edu Subject: 97.04.13 American Chemical Society 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 --------------------------- ================================================================ Date: Wed, 29 May 96 12:58:09 PDT From: "Timothy G. Mattson" Computational Chemistry on MPP's, workstation clusters, and other novel computer systems. Spring, 1997 ACS meeting San Fransisco, California Organized by: Timothy G. Mattson, Intel Corporation tgm@ssd.intel.com 503-677-5627 Theresa L. Windus, Northwestern University windus@chem.nwu.edu 847-491-3423 The goal of this symposium is to review the practice of computational chemistry on parallel, distributed and other novel computer systems. We are seeking two kinds of papers: 1. Papers about the algorithms and computer science required to take advantage of these computer systems. 2. Papers about the computational chemistry that is possible because of these novel computer systems. We are planning to publish a proceedings for this symposium - most likely as a volume in the ACS Symposium Series. Abstracts are due by October 25. To help with our planning, however, we need to know by early August if you are planning to submit an abstract. Contact either of the organizers if you are interested in submitting a paper. ================================================================ Call FOR PAPERS 213th National American Chemical Society Meeting Computers in Chemistry Division Symposium on Recent Developments in Density Functional Theory: From First Principles to Molecular Dynamics April 13-17, 1997 San Francisco CA Topics of Interest Include Basic and Advanced Theory Computational Techniques Applications to Chemistry, Physics, and Engineering Interested persons please send a tentative title to: Dr. Jorge M. Seminario Department of Chemistry University of New Orleans New Orleans, LA 70148 e-mail: jsmcm@uno.edu Tel: 504-286-7216 Fax: 504-286-6860 Abstracts due by October 15, 1996 ============================================================ From: rickr@scripps.edu (Rick Ross) Call for Papers Industrial Applications of Computational Chemistry 1997 Spring National American Chemical Society Meeting Computers in Chemistry Division April 13-18, 1997 San Francisco, California Papers sought in all areas including applications such as catalysis, chemicals, coatings, engineering and/or theoretical chemical aspects of process design and modeling, glass, lubricants, petroleum, polymers, and other materials-orientated areas. Please send abstract (on ACS form) or initial note of interest with title/subject area to: Dr. Anne M. Chaka, The Lubrizol Corporation, 29400 Lakeland Boulevard, Wickliffe, OH 44092-2298; email: chaka@lubrizol.com. or Dr. Richard B. Ross, PPG Industries, P.O. Box 9, Allison Park, PA 15101; Voice: 412-492-5359; email: rbross@ppg.com. Abstracts due on official ACS forms no later than October 25, 1996. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From modesto@luz.bq.ub.es Fri Dec 1 04:48:32 1995 Date: Fri, 1 Dec 1995 10:45:53 -0800 From: modesto@luz.bq.ub.es (modesto) Message-Id: <199512011845.KAA05373@luz.bq.ub.es> To: chemistry-request@osc.edu Subject: 97.06.07 FEBS-96 The 24th meeting of the Federation of European Biochemical Societies FEBS's 24th is going to be in Barcelona, Spain 7-12 July 1997. The meeting includes a meeting on Structure-function relationships in macromolecules, which can be of interest for people in the field Information is available at http://www.bq.ub.es/febs96 --------------------------------------------------------------------- | Modesto Orozco | | | Prof. Biochemistry | | | Dep. Bioquimica | Phone: (343)402-1213 | | Universitat de Barcelona | Fax: (343)402-1219 | | Marti i Franques 1 | email: modesto@luz.bq.ub.es | | Barcelona, SPAIN 08028 | | --------------------------------------------------------------------- [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-chemistry@osc.edu Thu Jan 18 15:28:55 1996 From: Subject: 97.06.09 9th Internat. Congr. Quantum Chem ICQC 97 To: molecular-dynamics-news@mailbase.ac.uk FIRST ANNOUNCEMENT THE 9TH INTERNATIONAL CONGRESS OF QUANTUM CHEMISTRY Organized under the auspices of the Internaltional Academy of Quantum Molecular Sciences EMORY CONFERENCE CENTER HOTEL EMORY UNIVERSITY, ATLANTA, GEORGIA, USA JUNE 9-14, 1997 ___________________________________________________________________ ORGANIZING COMMITTEE Ernest R. Davidson Kieji Morokuma (Chair) Henry F. Schaefer, III LOCATION AND DATES Emory Conference Center Hotel, Emory University Atlanta, Georgia USA >From Monday, June 9, 1997 (Gathering) to Saturday, June 14 (Closing Session, Banquet) CORRESPONDENCE Keiji Morokuma 9th ICQC '97 Department of Chemistry Emory University Atlanta, GA 30322 USA Tele: (404) 727-2180 Fax: (404) 727-6586 Email: morokuma@emory.edu PROGRAM The program will include plenary and invited lectures and posters. The conference will be in English. PLENARY SPEAKERS Reinhart Ahlrichs, Institut f=9Fr Physikalische Chemie und Elektrochemie, Karlsruhe, Germany Michele Parrinello, Max-Planck-Institut f=9Fr Festk=9Arperforschung, Stuttgart, Germany Martin Quack, Laboratorium f=9Fr Physikalische Chemie, ETH , Z=9Frich, Switzerland PARTIAL LIST OF INVITED SPEAKERS Alml=9Af Clementi Heller Mayer Apeloig Cremer Hirao Musaev Armentrout Dixon Houk Nascimento Baerends Dunning Iwata Robb Bauschlicher Dykstra Jemmis Scuseria Becke Eisenstein Koch Shaik Bondybey Frenking Koga Stanton Bowers Fu Kozlowski Taylor Carsky Galabov Lischka Urban Cederbaum Gauss Light Yang Ceyer Hall Lorquet Zerner Cioslowski Head-Gordon Makri SESSION TOPICS Methods - Parallel Computation - quantum chemistry code implementation - DFT - Perturbation, Coupled Cluster, etc. (all non-variational methods) - Multi-reference Approaches - Basis Sets and Corrections for Inadequacy - Hybrid Methods (QM/MM, etc.) Applications - Photochemistry - Non-adiabatic Effects - Electronic Structure in Condensed Media - Intermolecular Interactions - Spectroscopy - Chemical Reactivity - Organic Reactions - Homogeneous Catalysts - Solid Surface, Heterogeneous Catalysis - Materials, Solid States - Biological Applications - Dynamics of Nuclear Motion - Statistical Applications - Industrial Applications SATELLITE MEETINGS 1. Density-Functional Theory and Computation Dates: June 3-7, 1997 Location: Duke University Durham, North Carolina Contact: Weitao Yang Dept. of Chemistry Duke University Durham, NC 27708-0346 Organizers: Mel Levy and Weitao Yang Email: yang@chem.duke.edu 2. Theoretical Chemistry in Biology: From Molecular Structure to Functional Mechanisms Dates: June 3-7, 1997 Location: Savannah, GA or Charleston, SC Contact: Michael Zerner Quantum Theory Project Univ. of Florida Gainesville, Florida 32611 Organizers: Peter Kollman, Harel Weinstein, and Michael Zerner Email: zerner@qtp.ufl.edu 3. Structural and Mechanistic Organic Chemistry: A Tribute to Professor Norman L. Allinger Dates: June 5-7, 1997 Location: Athens, Georgia Contact: H.F. Schaefer, III Ctr. for Comp. Quan. Chem. Univ. of Georgia Athens, Georgia 30602-2556 Organizers: H.F. Schaefer and P. Schleyer Email: hfsiii@uga.cc.uga.edu 4. Coupled Cluster Theory and Electron Correlation Workshop Dates: June 15-19, 1997 Location: Cedar Key, Florida Contact: Rodney Bartlett Quantum Theory Project University of Florida Gainesville, Florida 32611 Email: bartlett@qtp.ufl.edu 5. Interplay between Theory and Experiment in Molecular Spectroscopy and Dynamics Dates: June 15-18, 1997 Location: Memphis, Tennessee Contact: Peter Pulay Dept. of Chem. & Biochem. Univ. of Arkansas Fayetteville, AK 72701 Organizers: Daniel Chapman, Tom Cundari, David Dixon, B. Andes Hess, Bruce Hudson, Henry Kurtz and Peter Pulay Email: pulay@comp.uark.edu __________________________________________________________ Updated information concerning the congress can also be obtained on the internet at http://www.chem.emory.edu/icqc/icqc.html. The second circular containing registration and accommodation information will be mailed in the fall of 1996 to those who return the following response form via fax, mail or email [icqc@euch4g.chem.emory.edu]. ___________________________________________________________ Last name First Name Institution Department Address Telephone Fax E-mail ( ) I intend to aprticipate ( ) I intend to present a poster ( ) Please send the second circular [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-chminf-l@IUBVM.UCS.INDIANA.EDU Mon Sep 11 23:11:00 EDT 1995 Message-Id: <9509112134.AA01407@cas.org> Date: Mon, 11 Sep 1995 17:34:44 EDT From: "Maria Rosenthal EXT. 3578" Subject: 97.11.11 Cancun ChemInfo: training and continuing education To: Multiple recipients of list CHMINF-L Dear all: this is an informal announcement to assess interest in participation in the Symposium: Chemical Information: academic training and continuing education, which will take place at the 5th Chemical Congress of North America co-sponsored by the American Chemical Society, Sociedad Quimica de Mexico, and the Canadian Chemical Society. The meeting will take place on Nov. 11-15, 1997, in Cancun, Mexico. Briefly, this symposium aims at sharing new and innovative methods for training present and future Chemistry Professionals on the use of online databases and other electronic resources. The symposium should attract educators and information scientists that have to deal with the ever-present demand for training and updating users of chemical information. To be placed on the mailing list for further developments, please send e-mail to: Dr. Maria G.V. Rosenthal, CAS mvrosenthal@cas.org Fax (614) 447 3713