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