From chemistry-request@ccl.net Mon Mar 20 17:19:13 1995 Date: Mon, 20 Mar 95 13:23:28 -0600 From: tripos!nova!vandyke@uustar.starnet.net (Chris Van Dyke) To: CHEMISTRY@ccl.net Subject: Tripos 1995 course schedule Tripos, Inc., announces its course schedule for the remainder of 1995. These courses are application-based and are designed to achieve specific research results through use of Tripos software. For more information, please contact Tripos at (800) 323-2960 or send E-mail to chris@tripos.com. Training Sites ============== CA: Mountain View MO: St. Louis NC: Research Triangle Park NJ: Parsippany Course schedule =============== Introductory Molecular Modeling CA July 25-26 NC April 25-26 NJ August 8-9 Biopolymer Modeling Techniques CA July 27-28 NC April 27-28 NJ August 10-11 NMR Data Processing and Analysis MO May 9-11 MO September 26-28 Innovative Solutions for Compound Discovery CA December 5-6 MO May 22-23 NC November 7-8 Molecular Diversity Manager CA December 7-8 MO May 22-23 NC November 9-10 Course Descriptions =================== Introductory Molecular Modeling (2 days) -- This course covers molecular visualization techniques and conformational analysis. Users will gain hands-on experience building molecules, determining realistic molecular geometry, comparing molecular structures, calculating atomic charges, and displaying molecular surfaces and properties. Molecular flexibility will be explored using systematic and stochastic search methods, as well as molecular dynamics. An introduction will be given to various modeling methods and their applicability to different situations. -- Participants in this course need no prior experience with Sybyl. Biopolymer Modeling Techniques (2 days) -- This course covers biopolymer visualization techniques as well as energy-based and knowledge-based methods of biopolymer modeling. Users will learn to construct biological macromolecules and enhance their graphical depiction. Techniques will be explored to study ligand-receptor and protein-solvent interactions, as well as protein conformations and motion. Effects of site-point mutations will be studied. Finally, participants will gain experience in deriving the tertiary structure of proteins from their primary structures. -- Participants in this course need no prior experience with Sybyl. NMR Data Processing and Analysis (3 days) -- This course covers processing and analysis of NMR Spectra, and structural refinement from NMR data. Users will learn to transform FID to spectra and identify informational peaks. Users will also gain experience in assigning atoms to peaks in NMR spectra. Finally, users will learn to determine interatomic distance constraints from volumes of peaks in NMR spectra and generate molecular conformations based on these distance constraints. -- Participants in this course need no prior experience with Sybyl. Innovative Solutions for Compound Design (2 days) -- This course covers pharmacophore model development and lead compound generation. Users will gain hands-on experience in determining a pharmacophore, in the absence of detailed information about essential binding groups. In addition, regions surrounding a series of biologically active molecules where steric or electrostatic interactions play a significant role in activity will be elucidated. Database searching strategies and de novo compound design tools will be used to generate lead compounds. -- Participants in this course should have experience in the topics covered in the Introductory Molecular Modeling course. Molecular Diversity Manager (2 days) -- This course covers the analysis of mass screening data and structures, and statistical analysis. Course participants will learn methods of accessing and analyzing structural data in chemical information systems. Users will gain experience in building and managing combinatorial libraries, through reactant- or product-based entries. Users will also learn to select sets of compounds from these libraries based on molecular diversity or similarity. Rational selection criteria will be explored, as well as tools for making selections based on these criteria. -- Participants in this course should have experience in the topics covered in the Introductory Molecular Modeling course. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From tripos!metis!matt@uunet.uu.net Mon Mar 27 12:18:20 1995 To: uunet!ccl.net!CHEMISTRY@uunet.uu.net Subject: Tripos -- Seminar tour on new compound discovery Date: Mon, 27 Mar 95 10:39:04 CST From: Matthew Clark -------------- World Seminar Tour on "Optimizing Chemical Information -------- ------------------------- for New Compound Discovery" ------------------------ Tripos, Inc is holding a world tour of seminars on important topics for new compound discovery in April, May and June. There are two seminar topics to choose from: o New ways to get more from your drug discovery research This seminar will discuss how to use information technology to handle data overload from research, to manage access and communicate the information among the scientific disciplines in the research process. Learn how the new UNISON chemical information management system can accelerate your research efforts. Topics discussed: 2D structure searches Corporate data access and data mining Customizing data access for the research team Integration with molecular analysis tools. o A new era of lead discovery: Optimally Diverse Screening Libraries This seminar will discuss ways to manage the process of high-througput screening. Tripos and Panlabs have collaborated to develop screening libraries with optimally diverse properties. These libraries increase the chances of finding better leads. Learn how to analyze and evaluate screening libraries. Topics discussed: creating combinatorial libraries managing the diversity of your libraries selecting libraries for screening apply data mining techniques Dates for "New Ways to get more from your drug discovery research" April 3, Workshop at ACS Anaheim April 24 Houston, TX May 3 Rutgers, NJ May 4 Chicago, IL May 8 Frankfurt, Germany May 10 Paris, France May 11 Stockholm, Sweden May 15 Milan, Italy May 17 London, England Dates for "A new era of lead discovery, optimally diverse screening libraries" April 18 San Diego, CA April 18 London, England April 19 Seattle, WA April 20 Paris, France May 2 Boston, MA May 9 Frankfurt, Germany May 12 Stockholm, Sweden May 16 Milan, Italy June 5 Tokyo, Japan June 6 Osaka, Japan June 8 Teijin, Korea Email or Fax Marthellen Cain (mcain@tripos.com, fax 314 647 9241) for a Fax back sheet with the agenda and details for the location nearest you. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 95.01.03 Computer Tools for Molecular Modeling Date: Jan. 3-6, 1995 Call for Papers Computer Tools for Molecular Modeling Hawaii International Conference on System Sciences - 28 Biotechnology Computing Track Maui, Hawaii, January 3 - 6, 1995 Co-chairs: Teri E. Klein, University of California, San Francisco Mark C. Surles, San Diego Supercomputer Center The 28th annual Hawaii International Conference on System Sciences (HICSS-28) announces a call for papers within the Biotechnology Computing Track on the topic of Computer Tools for Molecular Modeling. This minitrack focuses on current research in computer algorithms and systems for molecular modeling, drug design and structural biology. Computer-assisted molecular modeling is a relatively new and rapidly growing field of study. The development and integration of software tools directed at determining, manipulating, analyzing, and visualizing molecular structures are crucial to the success of biotechnology disciplines such as computer-aided drug design. The field is beginning to yield dramatic results as techniques move from theoretical research into practical problem-solving in the real world. This has spurred the development of numerous algorithms and special-purpose computer systems that cross disciplines including graphics, parallel processing, machine learning, neural networks, chemistry, molecular biology, biophysics, combinatorial databases and database design, pattern matching, user-interface design, and statistical methods. This minitrack brings computer scientists, computational chemists, and end users together to discuss novel algorithms and systems useful across these disciplines. We invite researchers working on one or more of the these areas to attend this minitrack which will provide a unique forum for cross-disciplinary collaborations and promises to advance the fields. Papers are invited that describe the design or effective use of computer tools in molecular modeling and computational chemistry. We loosely define "Computer Tools" as algorithms or systems that assist in the overall tasks of modeling. Substantial contributions that are still work in progress will be considered. Suggested topics include, but are not limited to: * molecular graphics techniques, including graphical user interfaces, surface generation and rendering, volume visualization * machine learning techniques in computational biology * systems for discovery and refinement of drugs, including, collaborative problem-solving systems, intelligent assistants, systems that integrate a wide variety of tools * design and use of databases in molecular design * computer tools for molecular modeling and protein engineering, including docking, genetic algorithms, analysis of non-static structures * computer tools for studying structure-activity relationships and homology * methods for assessing the quality of model protein structures * novel algorithms for bioinformatics and sequence alignment The twenty-eighth annual Hawaii International Conference on System Sciences (HICSS) includes a full three day conference track on Biotechnology. The Biotechnology Computing Track provides a forum for the interchange of ideas, research results, and system building activities in all areas of computation related to biology. It includes presentations of original research, tutorials, advanced seminars and a distinguished guest lecture. The conference is sponsored by the University of Hawaii in cooperation with the Association for Computing Machinery (ACM), the IEEE Computer Society, and the Pacific Research Institute for Information Systems and Management (PRIISM). HICSS provides an environment which promotes the interchanging of ideas among its 800-1000 attendees. One day of tutorials precede three days of concurrent talks in these four tracks: Architecture, Information Systems, Software Technology, and Biotechnology Computing. The Biotechnology Track will contain five minitracks covering the following areas: Computational Biology and Parallel Computing Computer Tools for Molecular Modeling Project-Oriented Databases and Knowledge Bases in Genome Research Protein Structure Prediction Stochastic Models and Grammars in Bioinformatics INSTRUCTIONS FOR AUTHORS Manuscripts should be 22-26 typewritten, double-spaced pages in 10 or 12 point type. Please do not send submissions significantly longer or shorter. Papers must not have been previously presented or published, nor currently submitted for journal publication. Once accepted to the conference, a paper may be submitted for journal publication. Each manuscript will be refereed by five reviewers. Manuscripts should include a title page that identifies the title of the paper, the full name(s) of the author(s), affiliation(s), complete mailing and electronic address(es), telephone number(s) and a 300 word abstract of the paper. Due dates -------------- April 30, 1994 An optional (encouraged) 300-word abstract May 17, 1994 Feedback to the author concerning the abstract June 7, 1994 Six copies of the manuscript August 31, 1994 Notification of accepted papers October 1, 1994 Accepted camera ready manuscripts Please send submissions and questions regarding this minitrack on Computer Tools for Molecular Modeling to: Teri E. Klein University of California, San Francisco 513 Parnassus Avenue, Box 0446 San Francisco, California 94143 (415) 476-0663 (415) 502-1755 (fax) klein@cgl.ucsf.edu surles@sdsc.edu Please send questions regarding the other minitracks in the Biotechnology Track to: Lawrence Hunter National Library of Medicine Building 38A, Mail Stop 54 Bethesda, MD 20894 USA (301) 496-9300 (301) 496-0673 (fax) (hunter@nlm.nih.gov) [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From huang@mazda.wavefun.com Mon Dec 12 17:54:59 1994 From: "Wayne Huang" Message-Id: <9412121454.ZM25551@mazda.wavefun.com> Date: Mon, 12 Dec 1994 14:54:28 -0800 To: chemistry@ccl.net Subject: 95.01.11 Computation Chemistry Workshop ------------------------------------ | COMPUTATIONAL CHEMISTRY WORKSHOP | ------------------------------------ Intensive 3-day workshops focus on the application of modern electronic structure methods to chemistry. Lectures will describe underlying theory, assess the performance of modern electronic structure methods, outline practical strategies for doing calculations, apply these methods to diverse chemical problems and illustrate graphical models on description of molecular structure, properties, chemical reactivity and selectivity. Laboratories provide hands-on experience using a wide selection of experiments, as well as ample time to explore your own chemistry. Lecturer: Prof. Warren Hehre; Lab instructor: Dr. Wayne Huang The upcoming 1995 Workshop Schedule: January Workshop: January 11, 12 & 13, 1995 February Workshop: February 1, 2 & 3, 1995 March Workshop: March 29, 30 & 31, 1995 (This is right before Anaheim ACS Meeting, Anaheim is 20 minutes from Irvine) Enrollment is strictly limited to eight people per workshop. Small class size ensures each participant their own IBM RS/6000 37T workstation and plenty of individual attention. Workshops will held at Wavefunction, Inc. Irvine, California, USA To request a workshop brochure, please send e-mail to: workshop@wavefun.com or for more information, contact: Dr. Wayne Huang Wavefunction, Inc. 18401 Von Karman, Suite 370 Irvine, CA 92715 (714)955-2120, Fax:(714)955-2118 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@ccl.net Mon Nov 7 09:33:47 1994 Date: Mon, 7 Nov 1994 09:12:38 +0500 To: chemistry@ccl.net From: gotwals@mcnc.org (Bob Gotwals) Subject: 95.01.24 Introduction to Molecular Modeling and Drug Design Introduction to Molecular Modeling and Drug Design January 24-26,1995 North Carolina Supercomputing Center Research Triangle Park, North Carolina The North Carolina Supercomputing Center (NCSC) is pleased to offer "Introduction to Molecular Modeling and Drug Design." World-renowned experts from pharmaceutical companies and academia will lecture on the state-of-the-art techniques in molecular modeling and drug design such as molecular dynamics, ligand based drug design, receptor based drug design, protein structure prediction, molecular databases, application of quantum mechanical methods to molecular modeling, and information retrieval from World Wide Web using Mosaic. In the hands-on sessions, workshop participants will learn how to apply the techniques using the state-of-the-art modeling programs from three leading software companies (Biosym Technologies, Inc., Molecular Simulations Inc. and Tripos Associates, Inc.). After completion of the workshop, participants will be able to enhance their research and shorten their drug design cycle considerably by applying the techniques learned in the workshop. Attendance will be limited to fifteen to allow adequate training to all attendees. For more information please contact Dr. Hong Ma via e-mail to hongma@ncsc.org or by calling 919-248-1176. Registration fees are $120.00 for North Carolina academic institutions, $180.00 for out-of-state academic institutions. Industrial fees are $750.00. Agenda January 24, 1995 - Tuesday ----------------- 8:30 - 8:45 AM Remarks and Course Overview 8:45 - 10:00 AM Molecular Modeling in Drug Design 10:00 - 10:15 AM Break 10:15 - 12:00 AM Lab I: Graphic Interface 12:00 - 1:00 PM Lunch 1:00 - 2:30 PM Ligand Based Drug Design 2:30 - 5:00 PM Lab II: Pharmacophore Model Generation 5:00 - 7:00 PM Dinner 7:00 - 8:00 PM Molecular Databases 8:00 - 10:00 PM Lab III: Molecular Database January 25, 1995 - Wednesday ----------------- 8:30 - 10:00 AM Molecular Mechanics and Dynamics 10:00 - 10:15 AM Break 10:15 - 12:00 AM Lab IV: Minimization and Dynamics 12:00 - 1:00 PM Lunch 1:00 - 2:00 PM Ab Initio and Semi-empirical Methods 2:00 - 2:05 PM Break 2:05 - 3:05 PM Density Functional Method 3:05 - 5:00 PM Lab V: Application of Quantum Mechanics Methods 5:00 - 7:00 PM Dinner 7:00 - 10:00 PM Optional Lab Time January 26, 1995 - Thursday ----------------- 8:30 - 10:00 AM Protein Structure Prediction 10:00 - 12:00 AM Lab VI: Protein Structure Prediction 12:00 - 1:00 PM Lunch 1:00 - 2:00 PM Receptor Based Drug Design 2:00 - 4:00 PM Lab VII: Receptor Based Drug Design 4:00 - 5:15 PM Drug Design -- A Practical Example LECTURERS: Mike Agostino Glaxo Inc. (RTP, NC) Webb Andrews Burroughs Wellcome (RTP, NC) Frank Brown Glaxo Inc. (RTP, NC) Lee Bartolotti North Carolina Supercomputing Center (RTP, NC) Alexander Tropsha School of Pharmacy, University of North Carolina (Chapel Hill, NC) Mike Mitchell Becton Dickinson Research Center (RTP, NC) Mark Murcko Vertex (Cambridge, MA) Lee Pedersen Department of Chemistry, University of North Carolina (Chapel Hill, NC) INSTRUCTORS: Lee Bartolotti North Carolina Supercomputing Center (RTP, NC) Hong Ma North Carolina Supercomputing Center (RTP, NC) Scott Kahn Molecular Simulations Inc. K. Raghavan Biosym Technologies, Inc Chris Van Dyke Tripos Associates, Inc. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][ From chemistry-request@ccl.net Tue Mar 7 10:48:40 1995 Delivery-Date: Mon, 6 Mar 1995 18:45:38 +0000 Message-Id: <21053.9503061840@tcibm2> From: peterk@tc.mols.susx.ac.uk Subject: 95.03.08 Royal Society of Chemistry -- Wednesday at Kings Date: Mon, 6 Mar 1995 18:40:52 +0000 (GMT) Royal Society of Chemistry Theoretical Chemistry Group Spring Meeting --- March 8th 1995 King's College, London ------------------------------------------------------------------------ Programme: 1330 Chairman's Introduction, J. N. L. Connor (University of Manchester) 1340 A Density Functional Model of Solvation, Richard Hall (University of Manchester). 1405 Theoretical Study of non-conjugated enone rearrangements, Sarah Wilsey (King's College, London). 1430 The Calculation of Magnetisabilities and Nuclear Shielding Tensors with Density Functional Theory, Aaron M. Lee (University of Cambridge). 1455 Theoretical Study of ground and excited state isomerization and Fragmenation reactions of Ketene, Naoko Yamamoto (King's College, London). 1520 Tea 1600 Assessment of the Langevin dipoles solvation model for Hartree Fock wavefunctions, N. O. J. Malcolm (University of Manchester). 1625 Time-Dependent Quantum Dynamics of Reactive Scattering: Li + HF -> LiF + H, Fahrettin Gogtas (University of Bristol). 1650 Spin-Correlation effects in Radiation Chemistry, Charlotte Bolton (King's College, London). 1715 Close ------------------------------------------------------------------------ ------------------------------------------------------------------------ -- Dr. Peter J. Knowles | P.J.Knowles@Sussex.ac.uk School of Chemistry and Molecular Sciences, | University of Sussex, | Phone: +44-1273-678624 Falmer, Brighton, BN1 9QJ, UK. | Fax: +44-1273-677196 -- [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][ From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 95.03.20 Applications of Neural Networks to Chemical Systems Date: March 20-24, 1995 CALL FOR CONTRIBUTED PAPERS National Meeting of the American Physical Society March 20-24, 1995 San Jose, CA ------------------------------------------------------------------------------- We have a limited number of time-slots available for contributed papers to the FIRST APS SYMPOSIUM ON APPLICATIONS OF ARTIFICIAL NEURAL NETWORKS AND OTHER AI PROCEDURES TO CHEMICAL SYSTEMS If you wish to contribute, please contact by November 15, 1994, with tentative title of presentation: Jerry A. Darsey Symposium Ogranizer Department of Chemistry University of Arkansas at Little Rock 2801 So. University Ave. Little Rock, AR 72204-1099 Ph: (501) 569 8828 Fax: (501) 569 8838 e-mail: jadarsey@ualr.edu Session Chairs: --------------- Dr. Don W. Noid, Chemical Division, Oak Ridge National Laboratory Dr. B. K. Rao, Physics Department, Virginia Commonwealth University Invited Talks: -------------- Dr. Robert Shelton, NASA Johnson Space Center, "A Hybrid Architecture for Neural Networks" Dr. Bobby Sumpter, Oak Ridge National Laboratory,"Computational Neural Networks as Tools for Predicting Materials Properties" Dr. Venkat Venkatasubramanian, Purdue University,"Computer-Aided Molecular Design Using Neural Networks and Genetic Algorithms" Dr. T. A. Roppel, Auburn University,"A Neural Network Used to Interpret Data from an Array of Chemical Probes" Dr. Larry Liebovitch, Florida Atlantic University,"Computing the Motions in Molecules Using Neural Networks" [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From huang@mazda.wavefun.com Mon Dec 12 17:54:59 1994 From: "Wayne Huang" Message-Id: <9412121454.ZM25551@mazda.wavefun.com> Date: Mon, 12 Dec 1994 14:54:28 -0800 To: chemistry@ccl.net Subject: 95.03.29 Computation Chemistry Workshop ------------------------------------ | COMPUTATIONAL CHEMISTRY WORKSHOP | ------------------------------------ Intensive 3-day workshops focus on the application of modern electronic structure methods to chemistry. Lectures will describe underlying theory, assess the performance of modern electronic structure methods, outline practical strategies for doing calculations, apply these methods to diverse chemical problems and illustrate graphical models on description of molecular structure, properties, chemical reactivity and selectivity. Laboratories provide hands-on experience using a wide selection of experiments, as well as ample time to explore your own chemistry. Lecturer: Prof. Warren Hehre; Lab instructor: Dr. Wayne Huang The upcoming 1995 Workshop Schedule: January Workshop: January 11, 12 & 13, 1995 February Workshop: February 1, 2 & 3, 1995 March Workshop: March 29, 30 & 31, 1995 (This is right before Anaheim ACS Meeting, Anaheim is 20 minutes from Irvine) Enrollment is strictly limited to eight people per workshop. Small class size ensures each participant their own IBM RS/6000 37T workstation and plenty of individual attention. Workshops will held at Wavefunction, Inc. Irvine, California, USA To request a workshop brochure, please send e-mail to: workshop@wavefun.com or for more information, contact: Dr. Wayne Huang Wavefunction, Inc. 18401 Von Karman, Suite 370 Irvine, CA 92715 (714)955-2120, Fax:(714)955-2118 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][ From chemistry-request@ccl.net Wed Feb 8 13:46:42 1995 Date: Wed, 8 Feb 1995 10:34:09 -0800 To: chemistry@ccl.net From: steckler@sdsc.edu (Rozeanne Steckler) Subject: 95.03.29 West Coast Theoretical Chemistry Conference The 1995 West Coast Theoretical Chemistry conference will be held on March 29 - March 31, 1995 in San Diego, CA. The 3-day conference will feature invited talks, short lectures, and poster sessions. As usual, postdoctoral associates and graduate students are encouraged to give talks and posters. The invited speakers are Dr. David Gange, American Cyanamid, Dr. K.C. Nicolaou, The Scripps Research Clinic, and Prof. M. Bowers, UC Santa Barbara. For more information on the conference or to receive registration materials contact Holly Boyce at boyce@sdsc.edu [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][ From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 95.04.02 National American Chemical Society Meeting Enclosed is the COMP Program for the Anaheim ACS Meeting (April 2-6). The preliminary program, hotel information, registration forms and sympoisa times are due out in next week's (I think) C&E News. The final program (included here) will not be printed until the beginning of March. So, in case anyone is "on the fence" about attending the COMP symposia in Anaheim, I hope this agenda will sway you. George R. Famini COMP Program Chair COMP Prepared on 01/18/ 95 Division of Computers In Chemistry G. R. Famini, Program Chairperson D. A. Smith, Chairperson COSPONSORED SYMPOSIA: CARB: Conformational Analysis PHYS: Applications of Density Functional Theory CINF: Molecular Modeling for the Bench Chemist CINF: Electronic Notebooks OTHER SYMPOSIA OF INTEREST: PHYS: Density Functional Theory in Chemistry ORGN: Combinatorial Synthesis SOCIAL EVENTS: Tues Eve SUNDAY MORNING Section A Combinatorial Synthesis D. C. Spellmeyer, Organizer, Presiding 9:00 1. Analyzing Molecular Diversity in Terms of Structure and Derived Properties. J. B. Dunbar, N. E. Shemetulskis, D. W. Moreland, B. W. Dunbar 9:35 2. Chacterizing Molecular Diversity of Molecular Populations. W. T. Wipke, R. Koehler 10:10 3. Similarity and Cluster analysis Applied to Molecular Diversity. R. D. Brown, M. G. Bures, Y. C. Martin 10:45 4. Comparison of Biological and Physicochemical Measurements of Chemical Diversity. H. O. Villar, R. G. A. Bone 11:20 5. Recuresive Searches of Sequence Space. D. C. Youvan 11:55 6. Search Strategies for Applied Molecular Evolution. S. A. Kauffman, W. G. Macready Section B Conformational Analysis G. R. Famini, Organizer J. J. Urban, Organizer, Presiding 9:00Introductory Remarks 9:05 7. The Use of the Stochastic Method to Search for All the COnformers of Flexible Molecules. M. Saunders 9:35 8. Protein Folding Potential Functions. Gordon M. Crippen 10:05 9. Conformational Analysis Using Distance Geometry Methods. D. C. Spellmeyer, A. K. Wong, E. J. Martin, J. M. Blaney 10:35 10. Multisearch, an Integrated System of Systematic Search Tools. D. D. Beusen, R. A. Dammkoehler 11:05 11. WIZARD - Past, Present and Future. D. P. Dolata, A. L. Parrill, M. T. Stahl, W. P. Walters 11:35 12. Progress Towards a Systematic Survey of Available Conformational Searching Methods. A. M. Treasurywala, E.P. Jaeger, A.K. Ghose, P.J. Kowalczyk, L.A. Castponguay, A.M. Mathiowetz, M. Lawless, R.S. Judson SUNDAY AFTERNOON Section A Application of Parallel Computing to Computational Chemistry T. R. Mattson, Organizer, Presiding 2:00Introductory Remarks 2:10 13. Applications of Parallel Computing in Inorganic Chemistry: d and f Block Metals. M. T. Benson, T. R. Cundari 2:40 14. Object Oriented Quantum Chemistry Programs ofr Parallel Computers. M. E. Colvin, C. L. Janssen, E. T. Seidl, I. B. Nielson 3:10Intermission 3:30 15. A Full-CI Algorithm on Cray T3D. S. Evangelisti 4:00 16. Parallel Direct MCSCF. A. T. Wong, R. J. Harrison 4:30 17. Large-Scale Correlated Electronic Structure Calculations: The MBPT(2) Method. D. E. Bernholdt, R. J. Harrison Section B Conformational Analysis R. A. Kumpf, Presiding 2:00 18. Conformational Preferences in Linear Peptides. D. Bashford, D. A. Case 2:30 19. Conformational Analysis of Proteins: A Functional Perspective. M. N. Liebman 3:00 20. Beyond Met- Enkephalin. B. T. Luke 3:30 21. Fitness Function Requirements for Accurate Tertiary Structure. S. M. LeGrand, D. Eisenberg, K. M. Merz 4:00 22. Conformational and Chemical Free Energy Calculations: New Methods and Applications. C. L. Brooks 4:30 23. Conformational Sampling of Chains in Lipid Membranes. B. J. Hardy Section C Density Functional Theory in Chemistry K. D. Jordan, Presiding R. B. Ross, Organizer T. Ziegler, Organizer 1:30 24. Density Functional Theory Studies on Large Beryllium Clusters. R. B. Ross, S. Tang, A. J. Freeman, W. Kern 2:10 25. Exploring the Potential Energy Surfaces Generated by DFT. T. Ziegler 2:50 26. Density Functional Approaches for Molecular and Materials Design. E. Wimmer 3:30Break 3:45 27. Elements of a Fast Density Functional Method. J. Harris 4:25 28. On the Interactions of Polysulfide Molecules with a Cu2O Surface. A. Chaka, X.-P. Li, J. Harris MONDAY MORNING Section A Combinatorial Synthesis D. C. Spellmeyer, Presiding 9:00 29. Enriching Combinatorial Libraries with Features of Known Drugs. S. M. Muskal 9:35 30. Selection of Informative Screening Libraries. J. Greene, A. Smellie, S. Teig 10:10 31. Tools for Library Design. G. Lauri 10:45 32. Measuring Diversity: Experimental Design of Combinatorial Libraries for Drug Discovery. E. J. Martin, J. M. Blaney, M. Siani, D. C. Spellmeyer 11:20 33. An Algorithm for the Selection of Building Blocks for Maximum Chemical Diversity. S. R. Wilson, A. Podosenin, E. Chin, R. A. Murphy 11:55 34. Design of Libraries Based on tthe Binding Site: The Merging of De Novo Design and Combinatorial Chemistry. D. Van Vliet, M. H. Lambert, F. K. Brown Section B Conformational Analysis A. M. Treasurywala, Presiding 9:00 35. Conformational Searching. H.A. Scheraga 9:30 36. Strategies for Conformational Searching of Gas Phase, in Solution and in Enzyme Binding Sites. W. C. Guida 10:00 37. Advanced Methods for Macromolecular Simulation. B. Brooks 10:30 38. Predictions of protein Backbone Bond Distances and Angles From First Principles. Lothar Shafer, Ming Cao, Jane Meadows 11:00 39. New Insights into the Multiple Minima Problem Associated wiht the Conformational Space of Peptides. N. B. Centeno, J. J. Perez 11:30 40. Conformational Sensitivity Analysis of FKBP-FK506/Rapamycin Complexes. R. G. Susnow, N. Senko, T. Ocain Section C Density Functional Theory in Chemistry R. B. Ross, Organizer A. Chaka, Presiding 8:30 41. Density Functional Calculations of Radicals and Diradicals. The Agony and the Ectasy. C. J. Cramer, M. H. Lim, B. A. Smith, J. W. Storer, S. E. Worthington 9:10 42. DFT for "Open" Compounds: From Molecules to Surfaces and Solids. B. Delley 9:50 43. Chemical Reactions on the Si(100)2x1 Surface. K. D. Jordan, P. Nachtigall 10:30Break 10:45 44. Nitrosyl and Carbonyl Complexes of Copper as Models of NO and CO Adsorbtion in Copper Zeolites. W. F. Schneider, K. C. Hass, R. Ramprasad 11:25 45. A Density Functional Study of Nitrosyl Insertion into the Cobalt-Carbon Bond in Cobalt Cyclopentadienyl Complexes. A. Koures MONDAY AFTERNOON Section A Application of Parallel Computing to Computational Chemistry T. L. Windus, Presiding 2:00 46. Implementation of a Distributed Data Version DFT Code. E. Apra, J. A. Nichols, H. L. Taylor 2:30 47. Density Functional Applications in Parallel on The Cray T3D. E. A. Stahlberg, G. Fitzgerald, M. S. Stave 3:00 48. Parallel Eigensolvers for Chemistry Applications. S. M. Huss- Lederman, A. Tsao, T. Turnbull, C. Bischof 3:30Break 3:45 49. GROMACS: A Softward Package and a Parallel Computer for Molecular Dynamics. R. van Drunen, D. van der Spoel, H. J. C. Berendsen 4:15 50. Parallel Methods for Schroedinger Equations Using Domain Decomposition Methods and the Wavelet- Capacitance Matrix. N. Anupindi, J. Weiss 4:45 51. Cellular Automation Modelling of Very High Molecular Weight Macromolecules Using Parallel Computing Architectures: Application to Libnification. B. Tao, C. Lim Section B Conformational Analysis G. R. Famini, Presiding 2:00 52. Handling Stereoelectronic and Solvation Effects in Conformational Analysis. C. J. Cramer 2:30 53. Solvent Effects on Conformational and Tautomeric Equilbria - A Monte Carlo Simulation Study. J. Gao 3:00 54. Conformational Free Energies From Simulation. W. C. Still, D. Q. McDonald 3:30 55. Steric and Stereoelectronic Effects in Conformational Analysis by Molecular Fragment Analysis. H. Sendorowitz, B. Fuchs 4:00 56. Ab Initio Conformational Analysis and Continuum Model Studies of Fluorinated Dimethyl Ethers. R.A. Buono, C.A. Venanzi, R.J Zauhar Section C Molecular Modeling for the Bench Chemist A. Shah, Organizer, Presiding 2:00Introductory Remarks: Resources for Bench Chemists: A. Shah 2:20 57. Is Desk-Top Molecular Modeling a Practical Tool for Industrial Medicinal Chemists? Y. C. Martin 2:50 58. Pitfalls in Molecular Modeling for Bench Chemists. D. P. Dolata 3:20Break 3:40 59. Molecular Modeling: A Synthetic Organic Chemist's Perspective. E. A. Mash Jr. 4:10 60. Analysis of Protein Structure and Function: A Bench to Computer Link Based on FTIR Spectroscopy. R. Dukor, I. K. Reddy, M. N. Liebman MONDAY EVENING Sci-Mix Posters for Symposia on DFT in Chemistry and Conformational Analysis G. R. Famini, Presiding 7:0010:00 61. A Comparison of Density Functional Theory With Ab Initio Methods for First Row Transition Metals. A. Ricca, C. W. Bauschlicher 62. A Density Functional Theoretical Study of Hydrogen Abstraction. N. Tretyakova, L. J. Bartolotti, J. D. McKinney, C. L. Waller 63. Molecular Energies and Geometries from Density Functional Theory: Exploring the Basis Limits of the Kohn-Sham Equation Using Several Density Functionals. A. Scheiner, J. Baker, J. Andzelm 64. Parallel Implementation of Analytic Second Derivatives for DFT. G. Fitzgerald, E. A. Stahlberg, M. S. Stave, A. Komornicki 65. Application of DFT to Transition States. J. L. Durant 66. DFT Study of CO Adsorbed on a Cr(110) Surface. B. L. Hammond 67. Density Functional Description of CO on Copper. S. P. Lewis, A. M. Rappe 68. A Hybrid Divide-and- Conquer DFT/Molecular Mechanics to Study Enzyme Reaction Mechanisms. S. Panigrahy, P. A. Bash 69. Amino/Aromatic Interactions in Angiotensin II Type 1 Receptor Are Essential for Receptor-Ligand Binding. Density Functional Studies. Y. Inoue, S. Sugio, Y. Yamano, K. Ohyama, T. Inagami, A. Scheiner, M. Wrinn, J. Andzelm, N. Nakamura 70. Geometries and Vibrational Spectra of Pyran and 2,4- Pentadienals: A Density Functional and Hartree- Fock Study. Z. Wang, P. N. Day, R. Pachter 71. Ab Initio Analysis of the Conformations of Lewisite Using Effective Core Potentials. R. L. von Tersch, J. J. Urban 72. Exploring Conformational Space of Modified Vanomyacin Lignad Complexes. Mary M. Mader, G. Lauri 73. Alignment Rules for Conformationally Flexible Molecules. C. L. Waller, J. D. McKinney 74. Conformational Analysis of Cyclic Peptides with 1D 1H-NMR Data. A. M. Sefler, G. Lauri, P. A. Bartlett 75. Modeling the pi-Facial Stereoselectivity of the Diels-Alder Cycloaddition Reastion. Synthesis of the Taxane Skeleton. L. D. Burke, K. J. Shea, M. M. Stec, N. Reed 76. Evaluation of WIZARD III, a New Automatic 3D Model Building and Conformational Search Program Using a Benchmark Set of Structures Taken From the Cambridge Structural Database. M. T. Stahl, W. P. Walters, A. L. Parril, E. A. Mash Jr., D. P. Dolata 77. Conformational Search Strategies for Peptides Using Genetic Algorithms. H. L. Daigler, C. L. Brooks 78. Docking Flexible Molecules into 3 Proteins by Genetic Algorithms. E. P. Jaeger, R.S. Judson, A. M. Treasurywala 79. Optimization of Scheme for Estimation of Donor and Acceptor Centers in Polar Organic Molecules Using Genetic Algorithms. D. E. Lushnikov 80. Using Theoretical Descriptors in Quantitative Structure Activity Relationships: Chromatographic Cpacity Factors for Energetic Materials. A. H. Lowrey, G. R. Famini 81. Application of Genetic Methods to Substructure Searches. B. T. Luke TUESDAY MORNING Section A Molecular Modeling for the Bench Chemist A. Shah, Presiding 9:00 82. Automated Pharmacophore Identification, De Novo Ligand Design, 3-D Database Searching and Activity Prediction. E. Vorpagel 9:30 83. Applications of Molecular Modeling in Medicinal and Pharmaceutical Chemistry. W. J. Welsh 10:00 84. Modeling Steric Interactions: A Challenge. R. Sauers 10:30Break 10:50 85. Computational Technologies for Rational Peptide Design. G. V. Nikiforovich 11:20 86. Do Linear Peptides Have Favorable Solution Conformation? A Combined NMR and Molecular Dynamics Study of Analogs of Deltorphin I. M. D. Shenderovich, X. Qian, K. E. Kover, V. J. Hruby Section B Computers in Chemistry Award Symposium Honoring Peter Kollman (Sponsored by Digital Equipment Corporation) F. K. Brown, Organizer, Presiding 9:00Introductory Remarks: F. K. Brown 9:10Welcoming Remarks: P. A. Kollman 9:20 87. Three Dimensional Models for Integral Membrane Receptor Proteins. C. DeWeese, J. Penzotti, T. P. Lybrand 9:50 88. Modeling Unusual Nucleic Acids with NAB and AMBER. T. Macke, D. A. Case 10:20 89. Mechanism of Action of Antifusogenic and Fusogenic Peptides. K. V. Damodaran, K. M. Merz 10:50 90. Molecular Dynamics SImulations of Peptides. V. Daggett 11:20 91. When Can Molecular Modeling be Trusted? A Few Problems and Successes. D. A. Pearlman, P. A. Kollman, P. Connelly 11:50 92. Award Address: Computational Chemistry: Where Has it Been and Where is it Going? P. A. Kollman TUESDAY AFTERNOON Section A Genetic Algorithms in Chemistry B. T. Luke, Organizer, Presiding 2:00 93. An Overview of Genetic Methods. B. T. Luke 2:30 94. Determination of Maximum Common Three- Dimensional Substructures. M. Wagener, J. Gasteiger 3:00 95. Field-Based Molecular Similarity Searching Using a Genetic Algorithm. D. J. Wild, P. Willett 3:30 96. Variations on the GA Theme for Conformation Searching. R.S. Judson, A. M. Treasurywala, E.P. Jaeger 4:00 97. An Extended Genetic Algorithm. J. Ramasamy, A. Bestavros, T. F. Smith 4:30 98. Conformational Search Using a Parallel Fast Messy GA with Migration and Parallel Selection. L. D. Merkle, G. H. Gates, G. B. Lamont, R. Pachter Section B Conformational Analysis C.A. Venanzi, Presiding 2:00 99. On the Number of Water Molecules Necessary to Stabilize the Glycine Zwitterion. J. H. Jensen, M. S. Gordon 2:30 100. Consequences of Disulfide Oxidation and Reduction on the Conformational Profile of N-Acetyl-l-Cysteinyl-l- Cysteine N-Methyl Amide. R. A. Kumpf, D. A. Dougherty 3:00 101. The Role of Conformational Equilibria in Asymmetric Catalysis by Metal Complexes. T. L. Brown, D. White 3:30 102. Flexible Ligand Docking WIthout Parameter Adjustment Across Four Ligand-Recetor Complexes. X. Ajay 4:00 103. Modeling the Puckering of Pyranoid and Furanoid Rings with MM3. M. K. Dowd, A. French 4:30 104. Treatment of Ligand Flexibility in Docking and De-Novo Design. H.J. Boehm, G. Klebe Section C Molecular Modeling for the Bench Chemist M. Waldman, Presiding 2:00 105. Molecular Similarity and Molecular Alignment Applications in Drug Discovery. M. Waldman, H. Li 2:30 106. The Role of Database Searching and Desktop Information in Drug Discovery. S. D. Kahn 3:00Break 3:20 107. Receptor Surface Models as a Guide to Drug Discovery. M. A. Hahn 3:50 108. Using Hyperchem. G. B. Hurst 4:20 109. Tailoring Hyperchem to the Bench Chemist. N. S. Ostland TUESDAY EVENING Poster Session: General Poster Session G. R. Famini, Organizer, Presiding 7:0010:00 110. Correlation of Theoretical Descriptors From Ab Initio and Semi- Empirical Calculations With the Rate of Reaction Between Aryl 1-Methyl-4- Nitro-5-Imidazolyl Sulfones and Glutathione. Roger A. Egolf, Fadi M. Tahan 111. Applying Computer Graphics for the Potential Energy Surfaces of the Model Reaction H + H2. Sandor Kristyan 112. Partitional Coefficients for Non-Toxic De-Icer Compounds from Quantum Mechanical Calculations. S. Trohalaki, R. Pachter 113. Computational Analysis of Binding Affinity and Neural Response at the L- Alanine Receptor. T. J. Venanzi, C.A. Venanzi, B. P. Bryant 114. Stacked Ring Structures of Water Clusters. J. O. Jensen, J. L. Jensen, L. A. Burke, P. N. Krishnan 115. Modeling and Design of a Novel Class of Chiral Coordination Complexes by Molecular Mechanics and Dynamics Methods. J. M. Castagnetto, J. W. Canary 116. Transition State Analogs for Mustard. W. E. White, W. H. Donovan 117. Fast Calculation of Electrostatic Potentials of Proteins at All Points in Space Based on Distance-Dependent Atomic Charges. B. Wang 118. [2,3] Sigmatropic Rearrangement of Allylic Nitroxide Sulfoxide by Ab Initio Methods. B. S. Jursic 119. Theoretical Study of Suitability of S- Methylthiophenium Ion as Diene for Diels-Alder Reactions. B. S. Jursic, Z. Zdravkovski, S. L. Whittenburg 120. Ab Initio Study of Ethylene and Acrylonitrile Addition to Thiophene. B. S. Jursic, Z. Zdravkovski, S. L. Whittenburg 121. AM1 Semiempirical Study of Acetylenes Cycloaddition Reaction with Phospholes. B. W. LeBlanc, B. S. Jursic 122. AM1 Semiempirical Study of Benzo[b] and Benzo[c] thiophenes as Dienes for Diels-Alder Reaction. B. S. Jursic, D. Coupe 123. Sigmatropic Rearrangement of Sulfur and Nitrogen Allylic Ylides Studied by Ab Initio Methods. B. S. Jursic 124. Using Theoretical Descriptors in Quantitative Structure Activity Relationships: Polymer Solubility. G. R. Famini, J. A. De Soto, L. Y. Wilson 125. Using Theoretical Descriptors in Quantitative Structure Activity Relationships: Adenosine Activity. G. R. Famini, V. P. Loumbev, E. K. Frykman, L. Y. Wilson 126. CLEW - A Learning-Based Approach to Pharmacophore Hypothesis Generation. A. L. Parrill, W. P. Walters, D. P. Dolata 127. An Investigation of Search Technologies Applied to Template Joining Methods of Conformational Analysis. W. P. Walters, M. T. Stahl, A. L. Parrill, D. P. Dolata 128. REACTION: A Tool for the Generation and Analysis of Reactive Systems. E. S. Blurock 129. CFF91-Based Continuum Hydration Model. A. B. Schmidt, R. M. Fine 130. Semiempirical Calculations of Intramolecular Charge Transfer in the Excited Singlet States of Dinaphthylamines. R. G. Sadygov, D. Chen, E. C. Lim 131. Unrestricted Approach to Transtition Metals in Solids. E. Noda, V. Goroshkov 132. Parallel Algorithms for Quantum Monte Carlo. B. L. Hammond 133. A Scalable Implementation of RI-SCF on Parallel Computers. H. A. Fruchtl, R. A. Kendall, R. J. Harrison WEDNESDAY MORNING Section A Artifical Intelligence in Chemistry D. P. Dolata, Organizer, Presiding 9:00 134. Neural Network Classification of Odors Using Structural Fragment Data. J. Devillers 9:30 135. Application of Spectroscopic Databases in Computer-Enhanced Structure Elucidation. M. E. Munk, V. K Velu, M. S. Madison, E. W. Robb 10:00 136. Stochastic Chemical Structure Generator. J-L Faulon, P. Pohl 10:30 137. META: A New Algorithm for the Perdiction of the Products of Biodegradation of Chemicals. G. Klopman 11:00 138. Simulation of 13C NMR Spectra of Trisaccharides Using Multiple Linear Regression Analysis and Neural Networks. D. L. Clouser, P. C. Jurs 11:30 139. Conformational Spaces: Philosophy and Practice. A. Smellie Section B Molecular Modeling for the Bench Chemist A. Shah, Presiding 9:00 140. LUMO Modeling of the Thermal Stability of Phosphonium Compounds. M. B. Cavitt, B. T. Colegrove 9:30 141. Ethylene Polymerization by Ziegler-Natta Catalysis. P. W.-C. Kung, F. U. Axe 10:00Break 10:20 142. Structure Activity and Atomistic Modeling of Corrosion Inhibitors. M. J. Doyle 10:50 143. Studies of NHx Chemistry: Interaction of Theory and Experiment. J. L. Durant, D. L. Yang WEDNESDAY AFTERNOON Section A Genetic Algorithms in Chemistry B. T. Luke, Presiding 2:00 144. Docking and Superimposition of Flexible Molecules Using a Genetic Algorithm. G. Jones, R. C. Glen, P. Willett 2:30 145. Genetic Alogorithms and Docking Predictions. Y. L. Xio, D. E. Williams 3:00 146. Docking of Conformationally Flexible Small Molecules into a Protein Bidning Site Through SImulated Evolution. D. K. Gehlhaar, G. Verkhivker, S. T. Freer, D. B. Fogel 3:30 147. Application and Comparative Analysis of the Genetic Function as a Tool in QSAR and QSPR Problems with DIfferent Data Architectures. H. C. Patel, S. N. Shah, P. Venkatarangan, A. J. Hopfinger 4:00 148. Genetic Partial Least Squares. D. Rogers, W. J. Dunn 4:30 149. The Use of Genetic Algorithms in Synthesis Design and the Study of Biolchemical Pathways. J. Gasteiger Section B Density Functional Theory in Chemistry 1:30 150. The Current State of Density Functional Theory for Molecular Calculations. J. Baker, A. Scheiner, J. Andzelm 2:10 151. Applications of Density Functional Theory to Amide Hydrogen Bonding and Amide Hydrolysis. K. D. Dobbs 2:50Break 3:05 152. Orbital Interactions, Electron Delocalization, and the Spin Coupling in Iron- Sulfur Clusters: D Density Functional Perspective. L. Noodleman, C.-Y. Peng, J.-M. Mouesca, D. A. Case 3:45 153. Density Functional Calculations of Redox Potentials and Electron Relaxation for Manganese Complexes and the Active Site of MnSOD. C. L. Fisher, J. Li, J. L. Chen, D. Bashford, L. Noodleman 4:25 154. Density Functional Theory Claculations of the BOnding of O and OH to Fe(II) Porphyrins. P. A. Stevens Section C General Oral G. R. Famini, Organizer L. Y. Wilson, Presiding 2:00 155. Molecular Structure Study of 2,4,6-Trinitro- resorcinol. P. C. Chen 2:20 156. Coartate Transition States. R. Herges 2:40 157. Intramolecular Hydrogen Bonding in omega-Amino Acids and Related Compounds. M. Ramek, A.-M. Kelterer, M. Flock 3:00 158. Comparative Molecular Field Analysis of Steroid Aromatase Inhibitors. T. I. Oprea, A. E. Garcia 3:20Break 3:35 159. Ground State Molecular Properties of N, N-Disubstituted Thio Amides. S. Giridhar, K. C. Rajanna 3:55 160. MNDO Simulated Study of Molecular Enthalpies, Ionization Potentials, Electron Densities and Dipole Moments of Reductic Acids and Their Thio Analogues. G. S. Reddy, K. C. Rajanna 4:15 161. Vilsmeier-Arnold- Haack Adducts- An MNDO Interpretation. S. M. Kumar, K. C. Rajanna 4:35 162. Multivariate Approaches for the Design of Olfactory Note Description Systems. D. Domine, J. Devillers THURSDAY MORNING Section A Artifical Intelligence in Chemistry D. P. Dolata, Presiding 9:00 163. One-Pot MCR (Multi Component Reactions) or Five or Less Different Components and MCR Unions of Five or Greater Reacting Participants. I. Ugi, A. Domling, W. Horl 9:30 164. Combinatorial Elucidation of Catalytic Reaction Mechanisms. R. Valdes-Perez 10:00 165. Drug Design by Machine Learning. M. J. E. Sternberg, S. Muggleton, A. Shrinivasan 10:30 166. Topological Analysis of Protein Electron Density Maps: Rules for the Recognition of Secondary Structure Patterns. L. Leherte, S. Mortier, J. I. Glasgow, D. P. Vercauteren 11:00 167. Artificial Intelligence in Molecular Engineering. W. T. Wipke 11:30 168. Machine Learning as a Tool for the Chemist. W. P. Walters, A. L. Parrill, D. P. Dolata Section B Data-Flow Programming and Molecular Visualization D. A. Smith, Organizer, Presiding G. R. Famini, Organizer 9:00 169. Using AVS with Chemistry: A Historical Perspective. J. M. Leonard 9:25 170. Molecular electorstatics Visualization in the AVS Environment. K. S. Nowinski 9:55 171. Molecular Electronic Pertubations Viewed Using AVS. D. A. Smith, C. W. Ulmer 10:25 172. A Visual Data-Flow Environment for Macromolecular Crystallographic Computing. D. L. Wild 10:55 173. ECCE': The Extensible Computational Chemsitry Environment. D. R. Jones THURSDAY AFTERNOON Section A Data-Flow Programming and Molecular Visualization G. R. Famini, Presiding 2:00 174. Visualization of the Electronic Motion in a Chemical Reaction. G. R. Famini, S. Wei 2:30 175. Using AVS in Structural Molecular BIology. A. J. Olson 3:00 176. Explorer Eychem and the World-Wide Web. H. Rzepa 3:30 177. Molecular Graphics Applications with IBM Visualization Data Explorer. R. Gillilan 4:00 178. Dataflow Processing in a Global Networked Context: A Solution for the Computational Methods Pool Management Problem. W.-D. Ihlenfeldt, Y. Takahashi, A. Hidetsugu Section B General Oral A. H. Lowrey, Presiding 2:00 179. A Nonempirical Method For Calculation of Binding Affinities for Reversible Protein Inhibitors. B. Wang 2:20 180. A Combined Molecular Dynamics and Neutron Diffraction Study of the Structure of Alkali Silicate Glasses. B. Vessal, A. C. Wright, A. C. Hannon 2:40 181. Pinnacle: New Advances in Computational Programming. T. L. Windus, J. A. Pople 3:00 182. Enantioselective Binding of a-Pinene by Permethylated b- Cyclodextrin and by a- Cyclodextrin. D. R. Black, C. G. Parker, S. S. Zimmerman, M. L. Lee 3:20 183. RETROSYN: A Public Domain Tool for Computer Aided Synthesis Design. E. S. Blurock 3:50 184. Solvent Effects, Are They Important in NLO Computational Studies? S. B. Allin, T. M. Leslie, R. S. Lumpkin 4:10 185. Computerized Polymer Solubility Phase Diagrams and Prediction of Polymer-Liquid Interactions. W. J. Shuely =================================================== > From info@daylight.com Thu Mar 16 19:32:43 1995 Date: Thu, 16 Mar 95 15:16:18 MST From: info@daylight.com (Daylight Information) Subject: See Daylight @ ACS-Anaheim To all Anaheim ACS attendees: DAYLIGHT will be presenting its latest version of the software at the upcoming ACS meeting in Anaheim. This version includes the new Combinatorial Chemistry tools, additional new modules, as well as improvements to the current modules. Due to the overwhelming interest in this version of the software we have decided to schedule time for formal presentations. At this point we will have 2 (two) formal presentations per day, one at 11AM and the second at 3PM. The dates are April 3, 4 and 5th. Our booth number is 1504. Please keep in mind that the space is limited. Therefore, please email us your registration for your preferred date and time for the presentation. Our email is Info@DAYLIGHT.com. See you in Anaheim, The DAYLIGHT/ACS organizing committee =================================================== Date: April 2-6 1995 April 2 - April 7 Spring 1995 American Chemical Society National Meeting Anaheim, CA ===================================================================== I have enclosed the tentative (tentatively final?) schedule of symposia and sessions for the Division of Computers in Chemistry at the Spring 1994 American Chemical Society Meeting in Anaheim (2-7 April 1995). There may still be minor tweeks and changes, but should not change drastically. This is also a good opportunity to point out abstracts for presentations (oral and poster) are due to the respective symposium chair by 28 October (on official ACS abstract form). If you wish to participate in one of the symposia and don't know who the organizer is, please contact me. George Famini COMP Program Chair 209th ACS National Meeting, Anaheim 209th ACS National Meeting, Anaheim, CA Division of Computers In Chemistry G. R. Famini, US Army, Session Title Cosponsor ing SUNDAY, APRIL 2 - AM A.Combinatorial Synthesis Division of Organic Chemistry B.Conformational Analysis Division of Carbohydrate Chemistry SUNDAY, APRIL 2 - PM A.Application of Parallel Computing to Computational Chemistry B.Conformational Analysis MONDAY, APRIL 3 - AM A.Combinatorial Synthesis Division of Organic Chemistry B.Conformational Analysis C.Density Functional Theory in Division of Chemistry Physical Chemistry MONDAY, APRIL 3 - PM A.Application of Parallel Chemistry B.Conformational Analysis C.Molecular Modeling for the Bench Division of Chemist Chemical Information MONDAY, APRIL 3 - EVE Sci-Mix 7:00 PM TUESDAY, APRIL 4 - AM A.Density Functional Theory in Division of Chemistry Physical Chemistry B.Computers in Chemistry Award Symposium Honoring Peter Kollman (Sponsored by Digital Equipment Corporation) C.Molecular Modeling for the Bench Division of Information TUESDAY, APRIL 4 - PM A.Genetic Algorithms in Chemistry B.Conformational Analysis C.Molecular Modeling for the Bench Division of Chemist Chemical Information TUESDAY, APRIL 4 - EVE General Poster Session 7:00 PM WEDNESDAY, APRIL 5 - AM A.Artifical Intelligence in Chemistry B.Molecular Modeling for the Bench Division of Chemist Chemical Information WEDNESDAY, APRIL 5 - PM A.Genetic Algorithms in Chemistry B.Density Functional Theory in Division of Chemistry Physical Chemistry C.General Oral THURSDAY, APRIL 6 - AM A.Artifical Intelligence in Chemistry B.Data-Flow Programming and Molecular Visualization THURSDAY, APRIL 6 - PM A.Artifical Intelligence in Chemistry B.Data-Flow Programming and Molecular Visualization C.General Oral ============================================================ DENSITY FUNCTIONAL THEORY IN CHEMISTRY Including electronic structure and statistical mechanics methodology and applications April 2 - April 7 Spring 1995 American Chemical Society National Meeting Anaheim, CA Both poster and oral contributions will be accepted. Authors should indicate their choice. The number of oral contributions is limited. Contributions not placed in oral sessions will be placed in the poster session. Cosponsored by the Divisions of Computers in Chemistry and Physical Chemistry Send abstracts on official ACS forms (available from organizers) to: Professor Brian Laird, Department of Chemistry, The University of Kansas, Lawrence, Kansas USA 66045-0046 (913) 864-4632 laird@pilsner.chem.ukans.edu or Dr. Rick Ross, PPG Industries, P.O. Box 9, Allison Park, PA USA 15101 (412) 492-5359; rickr@ppg.scripps.edu or Professor Tom Ziegler, Department of Chemistry, University of Calgary, Calgary, Alberta, Canada T2N 1N4 (403) 220-5368 ziegler@zinc.chem.ucalgary.ca ***** DEADLINE FOR ABSTRACTS: OCTOBER 29, 1994 ***** ==================================================================== SYMPOSIUM ANNOUNCEMENT AND CALL FOR PAPERS Parallel Computing in Computational Chemistry American Chemical Society Meeting Anaheim, CA April 2 - 7, 1995 Purpose: This workshop will review the practice of computational chemistry on parallel computers. Papers are solicited that deal with any aspect of using parallel or distributed computers to solve chemistry problems. Sponsor: The Computers in Chemistry Division of the American Chemical Society. The symposium will be part of the COMP division program at the Spring (April 2-7) 1995 meeting of the American Chemical Society in San Diego, CA. While several invited papers are planned, there should be plenty of room for additional speakers as well. I need 150 word abstracts no later than October 15, 1994. To help with planning, however, I need to know by the end of July if you plan to submit an abstract. Timothy G. Mattson Intel, Supercomputer Systems Division 5200 N.E. Elam Young Parkway Mail Stop C06-09 Hillsboro, OR 97124 - 6497 tgm@ssd.intel.com ==================================================================== Call for Papers Symposium on the Application of Genetic/Evolutionary Algorithms in Computer-Aided Chemsitry to be held at the National American Chemical Society Meeting Anaheim, CA April 2-6, 1995 Sponsored by the Division of Computers in Chemistry Focus: This symposium is open to any "flavor" of Genetic/Evolutionary Algorithms that can be applied to any area of Computer-Aided Chemistry. This includes Evolutionary Programming; Extended Genetic Searches; and Standard, Messy, Parallel, Adaptive-Parallel, or Meta Genetic Algorithms. The emphasis should be on how these algorithms can be applied to a given problem. Papers dealing mainly with the results obtained from these algorithms to a particular problem (e.g. QSAR, substructure searches, conformational searches, or training neural nets) should be presented in a symposium focusing on that problem. For additional information, contact Brian T. Luke IBM, MLM/078 Neighborhood Rd. Kingston, NY 12401 email btluke@vnet.ibm.com Please include your email address in the body of any correspondence. Thanks. ==================================================================== SYMPOSIUM ON APPLICATIONS AND METHODS FOR CONFORMATIONAL ANALYSIS to be held at the National American Chemical Society Meeting in Anaheim, CA April 2-6 1995 (Sponsored by the Division of Computers in Chemistry) Focusing on: New Methods for Conformational Searching The Effects of Solvent on Conformational Preference Conformational Preference of Macromolecules Conformational Preference of Small Molecules The Effects of Conformation on Binding, Reactivity and Physicochemical Properties For Additional Information, contact George R. Famini Joseph J. Urban U.S. Army Edgewood RDE Center SCBRD-RTC (E3160) Aberdeen Proving, MD 21010 SYMPOSIUM ANNOUNCEMENT AND CALL FOR PAPERS Applications of Computers in Molecular Diversity and Combinatorial Chemistry to be held at the National American Chemical Society Meeting Anaheim, CA April 2-7, 1995 Sponsored by the Division of Computers in Chemistry This symposium will cover all aspects of computational chemistry applied to the field of molecular diversity and combinatorial chemistry. This includes design and analysis of combinatorial libraries, design of conformationally constrained libraries, computational measures of diversity, and others. New algorithms and applications of existing algorithms are welcome. This symposium is being held in conjunction with the Combinatorial Chemistry symposium sponsored by the Organic Division. The due date for 150 word abstracts is October 15, 1994. For planning purposes, however, please let me know if you plan to submit an abstract no later than July 15, 1994. David C. Spellmeyer Chiron Corporation 4560 Horton Street Emeryville, CA 94608 Voice: (510)-601-3313 Fax: (510)-601-3360 email: davids@chiron.com =============================================== C A L L F O R P A P E R S Joint Symposium ACS Polymer Division APS Division of High Polymer Physics Computer Modeling of Polymers in the Solid State ACS National Meeting Anaheim, CA April 2-7, 1995 Contributions are solicited in the applications of computer modeling to the study of polymers in the solid state. Contributions on crystalline, amorphous, elastomeric, liquid crystal, and biological polymers, as well as their chemical, mechanical, electronic and optical properties are welcome. Topics will include computational techniques such as molecular mechanics, molecular dynamics, molecular orbital, ab initio, monte carlo, mean field, genetic algorithms, QSPR and visualization. Studies combining computational and experimental approaches are also solicited. Invited Speakers R. Boyd J. Blackwell K. Dill W. Goddard M. Gordon S. Krimm D. Rigby H. Scheraga U. Suter K. Tashiro A. Windle D. Yoon G. Zerbi Symposium Organizers B. L. Farmer, University of Virginia (804-924-0605) e-mail: farmer@virginia.edu R. K. Eby, University of Akron (216-972-7539) e-mail: eby@eby.polymer.uakron.edu W. W. Adams, Air Force Wright Laboratory (513-255-2110x3171) e-mail: adamsww@ml.wpafb.af.mil R. Pachter, Air Force Wright Laboratory (513-255-2110x3158) e-mail: pachterr@ml.wpafb.af.mil Persons interested in contributing papers or posters to the symposium should contact the organizers as soon as possible. *-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-* Barry L. Farmer (804) 924-0605 FAX: (804) 982-5660 Materials Science, Room 201 UVA SEAS ================================================================================= SYMPOSIUM ANNOUNCEMENT AND 1st CALL FOR PAPERS SYMPOSIUM ANNOUNCEMENT and Call for Papers Data Flow Programming and Visualization in Chemistry American Chemical Society Meeting Anaheim, CA April 2 - 7, 1995 Purpose: This symposium will focus on the use of data flow programming paradigms such as, but not limited to, AVS, Explorer, and Data Explorer for the rapid prototyping, development, and coding of tools used in computational chemistry, particularly for visualization. Presentations will include software development as well as applications. Sponsors: This symposium is jointly sponsored by the Computers in Chemistry Division of hte American Chemical Society and by the Molecular Graphics Society. The symposium will be part of the COMP division program at the Spring (April 2 - 7) 1995 meeting of the American Chemical Society in Anaheim, CA. Organizers: This symposium is organized by Dr. Douglas A. Smith of Concurrent Technologies Corporation, Dr. George Famini of ERDEC, U.S. Army, and Dr. Arthur Olson of the Scripps Institute. Publication of Proceedings: The sponsors have arranged to have papers based on the presentations published in a special issue of the Journal of Molecular Graphics. Interested parties should contact Dr. Smith using the information below as soon as possible. Abstracts of no more than 150 words should be supplied no later than October 20, 1994 on ACS abstract forms. You can obtain these forms by calling the ACS at 202-872-4396. -- Douglas A. Smith Theoretical Chemist Concurrent Technologies Corporation 1450 Scalp Avenue Johnstown, PA 15904 voice: (814) 269-2545 fax: (814) 269-2798 email: theochem@ctc.com ====================================================================== MOLECULAR MODELING FOR BENCH CHEMISTS American Chemical Society Meeting anaheim, ca april 2 - 7, 1995 Purpose: Once a forte of professional Molecular Modelers, molecular modeling techniques have become increasingly acceptable and popular among experimental chemists. The Experimental (Bench) Chemists are using modeling for structure prediction, structure elucidation, lead generation, activity prediction, property prediction etc. The purpose of this Symposium is to bring together Bench Chemists and Computational Chemists who have written or used bench chemistry related computational tools and explore the state of the art in molecular modeling for bench chemists. Invitation: All papers that fit the purpose mentioned above are invited. The target audience includes (but is certainly not limited to), computational chemists, medicinal bench chemists, synthetic organic and inorganic chemists, researchers in the area of QSAR, QSPR, etc. Sponsor: The Computers In Chemistry Division of the American Chemical Society. The symposium will be part of the COMP division program at the Spring (April 2-7) 1995 meeting of the American Chemical Society In Anaheim, Ca. Deadline: I need to have an estimate of no. of speakers by August 17. I realize that this is a relatively short notice. However, all you need to do by August 17, is send me the following information: Name: Institution/Organization Name: Topic: Summary: A two line summary of what the talk will be about Contact Address: Please send above information to: Ajay Shah E-mail: avs@biosym.com Fax: (619) 458-0136 Or mail it to: Ajay Shah 9685, Scranton Road, San Diego, CA 92121-3752 ============================================================= SYMPOSIUM ANNOUNCEMENT and FINAL Call for Papers Application of Genetic/Evolutionary Algorithms in Computer-Aided Chemistry American Chemical Society Meeting Anaheim, CA April 2-7, 1995 Purpose: This symposium will examine the applications of Genetic Algorithms (Standard, Parallel, Adaptive Parallel, Messy and Meta), Extended Genetic Searches, and/or Evolutionary Programming to any area if Computer-Aided Chemistry. This includes, but is not limited to, substructure searching, QSAR/QSPR studies, intermolecular interactions (e.g. docking simulations), conformational searches. Sponsers: This symposium is sponsered by the Computers in Chemistry Division of the American Chemical Society. I need a 150 word abstract no later than October 28, 1994. Abstract Forms can be obtained from the ACS by calling 202-872-4396. Brian T. Luke IBM Corporation, MS 078 Neighborhood Road Kingston, NY 12401 btluke@vnet.ibm.com [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@ccl.net Tue Mar 28 06:21:26 1995 To: chemistry@ccl.net Subject: 95.04.04 Chem. Info Retrieval Wrksp, Manchester UK From: Jonathan Connor Date: Tue, 28 Mar 1995 11:59:24 +0100 (BST) Workshop on Chemical Information Retrieval UMIST 4 & 5 April 1995 This 2 day workshop is aimed at chemists and information specialists who wish to be introduced to or brought up-to-date with a broad range of both structure and keyword based chemical information retrieval systems. Emphasis will be on practical sessions (tailored to the needs of individuals), with demonstrations and hands-on access to a number of different databases provided by several hosts. We shall be using state of the art PC and Macintosh machines. Topics to be covered are: Introductions/Overview; Literature Searching - selection and use of databases, access and search methods Chemical Reactions/Transformations - viable synthetic methods and conditions when using databases Structure Searching -building molecules and substructures, and searching for them on several databases including CAS Online Spectroscopy - NMR spectra prediction, searching databases of known spectra Future Developments For details: Dr M P Coward, Chemistry Department, UMIST, PO BOX 88, Manchester M60 1QD. Tel:061 200 4491 Email: m.p.coward@umist.ac.uk Fax:061 228 1250 ****************************************************************************** Professor J.N.L. Connor, Phone(direct line): 061-275-4693 (national) Department of Chemistry, :+44-61-275-4693 (international) University of Manchester, Manchester M13 9PL, Phone(secretary): 061-275-4686 or 4600 England. Fax: 061-275-4734 or 4598 ****************************************************************************** [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From WADE@EMBL-Heidelberg.DE Sun Feb 5 15:31:13 1995 Date: Sun, 05 Feb 1995 21:30:59 +0100 From: Rebecca Wade Subject: 95.04.06 Workshop on protein-ligand interactions To: chemistry@ccl.net ************************************************************** Workshop on PROTEIN-LIGAND INTERACTIONS: Theoretical Approaches on April 6-7, 1995 at the European Molecular Biology Laboratory, Heidelberg, Germany ************************************************************** The workshop will address biophysical aspects of molecular recognition focusing on the interactions of proteins with other molecules such as drugs, nucleic acids and proteins. Topics will include: Intermolecular force fields; Ligand docking; Drug design; Protein hydration; Molecular Simulation; Neural Networks. Speakers will include: A Buckingham, Cambridge P. Goodford, Oxford K. Gubernator, Basel G. Klebe, Ludwigshafen A. Martin, London P. Wolynes, Illinois Contributions for oral and poster presentations are invited. Registration forms are available from: A. Retzmann, Molecular Biophysics (0810) German Cancer Research Centre Im Neuenheimer Feld 280 69120 Heidelberg, Germany Tel. (+49) 6221 - 422372 Fax (+49) 6221 - 422333 email: A.Retzmann@dkfz-heidelberg.de or on the World Wide Web: http://genome.dkfz-heidelberg.de/nnga/pl-registration.html Deadline for receipt of abstracts is March 10, 1995 Deadline for receipt of registration forms is April 1, 1995 Organizing Committee: R. Wade, H. Bohr and M. Reczko Sponsored by the European Union, EMBL and the German Cancer Research Centre *********************************************************** [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From mmh1203@ggr.co.uk Fri Feb 10 13:18:30 1995 Date: Fri, 10 Feb 1995 18:16:49 +0000 (GMT) From: Mike Hann To: chemistry@ccl.net Subject: 95.04.10 Computational Aspects of Chemical Libraries - MGMS meeting MOLECULAR GRAPHICS AND MODELLING SOCIETY (MGMS) MGMS Meeting - COMPUTATIONAL ASPECTS OF CHEMICAL LIBRARIES The venue for the above conference is Devonshire Hall, University of Leeds, Leeds,England on the 10-12 April 1995. The provisional programme includes topics on the following: 1 Calculating chemical diversity for profiling libraries; 2 Data structures and databases for holding library information; 3 Computational analysis and data mining; 4 Searching of reaction databases and other computational aids to wet chemistry. The following is a list of speakers who have already accepted: Eric Gordon (Affymax) Jim Dunbar (Parke Davis) Yvonne Martin (Abbott) Ed Maliski (Glaxo Inc) David Spellmeyer (Chiron) Jeff Morris (Zeneca) John Bradshaw/Darko Butina (Glaxo) Dick Cramer (Tripos) Bernie Rhode (Ciba) Paul Finn (Pfizer) Keith Davis (CDL) Speakers from MDL and Daylight are also expected. In addition to these and other invited speakers, additional oral and poster contributions are welcomed. Please send title and abstract of the proposed contribution by February 28, 1995. The organisers will notify applicants by 13th March whether their work can be presented through an oral presentation or a poster. There are also a limited number of student bursaries available. These will be allocated by the 1st March. One criterion will be the presentation of a piece of work either orally or as a poster. The amount awarded will depend on circumstances, however, the Molecular Graphics and Modelling Society committee is particularly anxious that young research workers in this field have the opportunity to attend. In addition, there will be a #50 prize for the best poster presented by a student. The meeting includes a software/hardware exhibition. Please contact the organisers for details. Closing date for registrations is 20th March 1995. The meeting is limited to 120 participants in total and there is considerable interest, so register early! This announcement also serves as notice of the 1995 Annual General Meeting of the Molecular Graphics and Modelling Society to be held on 10 April 1995, at 6.30 p.m. Any motions for this meeting should be sent to Dr Mike A King, MGMS Secretary, Shell Research bv, Koninklijke/Shell-Laboratorium Amsterdam, PO Box 38000, 1030 BN Amsterdam, Netherlands, Tel +31 20 630 2444, Fax +31 20 630 4037, email king1@ksla.nl by 11th March 1995. Registration details are as follows (costs are pound sterling): Accommodation is at Devonshire Hall. Overnight accommodation #23.50 per night (Bed and breakfast) Lunch #8.00 per day Dinner #11.00 per day (except on Tuesday - Banquet #25.00) R E G I S T R A T I O N F O R M Registration: (Before 20th March 1995) Student #50 ............. Full member #90 ............. Non member #120 .............. (After 20th March 1995) Sunday, 9 April Dinner 11.00 .......... Accommodation 23.50 .......... Monday, 10 April Lunch 8.00 .......... Dinner 11.00 .......... Accommodation 23.50 .......... Tuesday, 11 April Lunch 8.00 .......... Banquet 25.00 .......... Accommodation 23.50 .......... Wednesday, 12 April Lunch 8.00 .......... Dinner 11.00 ........... Accommodation 23.50 .......... Please advise of dietary or other special requirements. I wish to present a poster (Yes/No) I would be prepared to give an oral presentation (Yes/No) (Note that for both the above a title and brief abstract must reach Leeds by 15 February 1995 Please return this form and a cheque for the correct amount in pounds sterling, made payable to the University of Leeds; to Dr A P Johnson, ICAMS, School of Chemistry, University of Leeds, Leeds, LS2 9JT, UK. If you require any further information please contact Gillian Macdonald at the above address, telephone number +44 113 233 6530 or fax +44 113 233 6563. If you are registering by electronic mail you will not be officially registered until your cheque has been received. ---------------------------------- > From mmh1203@ggr.co.uk Mon Mar 20 14:04:04 1995 > From: Dr M M Hann > Date: 20 Mar 95 18:50:00 GMT > Subject: Computational Aspects of Chemical Libraries - MGMS meeting > To: ccl@ccl.net There are a few places left for the meeting on Computational Aspects of Chemical Libraries to be held at the University of Leeds, UK on April 10-12. 1995 For more information mail Peter Johnson at johnson@mi.leeds.ac.uk or take a look at http://chem.leeds.ac.uk/ICAMS/conf.html where the upto date info is. Hope to see a full house at Leeds Regards Mike Hann Chairman of Molecular Graphics and Modelling Society c/o Glaxo R&D Stevenage UK [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@ccl.net Fri Mar 10 22:01:27 1995 From: "Shashi Rao" Date: Fri, 10 Mar 1995 19:38:21 -0600 To: CHEMISTRY@ccl.net Subject: 95.04.13 Chicago computational chemistry club Chicago Computational Chemistry Club (CCCC) Dear CCCC participant, Welcome to CCCC 1995. The next seminar talk under the CCCC auspicies will be held on Thursday, the 13th April, 1995 at the Amoco Research Center (ARC) in Naperville, as outlined below. Speaker : Dr. J. T. Golab Amoco Research Center Title : "What is Chemistry Modeling?: An Industrial Perspective" Venue : Amoco Research Center, P. O. Box 3011, Naperville IL 60566. Pizza and soft drinks will be served from 6:30 - 7:30. Please give us a call or e-mail, if you can make it (Shashi Rao: 708-982-4545, e-mail : rao@ddix4.monsanto.com ; Joe Golab: (e-mail : jtgolab@amoco.com (708)-961-7878). If you cannot attend, please call anyway to confirm or change your address. Hope to see you again soon. Best wishes, Shashi Rao ================================================================ The Chicago Computational Chemistry Club Presents Dr. J. T. Golab Amoco Research Center "What is Chemistry Modeling?: An Industrial Perspective" Thursday, the 13th April, 1995 at 7:30 p.m. Abstract: ======== Modeling by computational methods can be a general purpose, less expensive alternative to the traditional experimental methods of problem solving. Advances in software and hardware technologies have made the use of computational chemistry techniques practical for industrial applications. As a result, chemistry modeling is slowly becoming more mainstream in industrial R&D, although it is still considered a relatively unproven information source. In this talk, we will discuss the foundations of chemistry modeling in regards the kinds of industrial problems it can help solve. We will also discuss several current examples; in particular a recent computational survey of methane to methanol catalysis based on compounds containing third row transition metals. Finally, the promise of chemistry modeling as a modern business tool will be addressed. Directions : =========== To get to Amoco Research Center: From West or East bound I-88 take the Naperville Road exit and turn left (North) onto Naperville Road. The first street light is Warrenville Road; turn left (West) onto Warrenville. Proceed approximately 1.5 miles to Herrick Road; turn left (South) into the Amoco Research Center. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@ccl.net Fri Mar 17 20:22:26 1995 From: "Wayne Huang" Date: Fri, 17 Mar 1995 16:28:04 -0800 Subject: 95.04.26 Wavefunction Inc. Computational Chemistry Workshop I am pleased to announce the upcoming spring quarter schedule for ... ------------------------------------ | COMPUTATIONAL CHEMISTRY WORKSHOP | ------------------------------------ Intensive 3-day workshops focus on the application of modern electronic structure methods to chemistry. Lectures will describe underlying theory, assess the performance of modern electronic structure methods, outline practical strategies for doing calculations, and illustrate results of applications to diverse chemical problems. Laboratories provide hands-on experience using a wide selection experiments, as well as ample time to explore your own chemistry. Visualization and animation will also be presented for both educational demonstration and research presentation. Here are the summary of workshop information: _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ _/ _/ _/ COMPUTATIONAL CHEMSITRY WORKSHOP _/ _/ _/ _/ Format: 3-day intensive workshop on electronic structure methods _/ _/ and applications, and hands-on molecular modeling _/ _/ laboratory on individual workstations. It will provide: _/ _/ _/ _/ o Concise summary of modern electronic structure methods _/ _/ o Assessment of range and performance of their applications_/ _/ o Hands-on experience in molecular modeling _/ _/ o Graphical Analysis of results _/ _/ o Visualization and animation of structures and reactions _/ _/ _/ _/ Schedule: March Workshop: March 29, 30, 31, 1995 (Full) _/ _/ April Workshop: April 26, 27, 28, 1995 _/ _/ May Workshop: May 22, 23, 1995 (Yorktown, NY) _/ _/ June Workshop: June 14, 15, 16, 1995 _/ _/ _/ _/ Instructors: Lecture Section - Prof. Warren J. Hehre _/ _/ Lab Section - Dr. Wayne Huang _/ _/ _/ _/ Location: Wavefunction, Inc. Irvine, California, USA _/ _/ _/ _/ Fee: $1000 (50% off for academics, $500), which includes course _/ _/ registration, three computational textbooks ("Practical _/ _/ strategy of electronic structure calculations", _/ _/ "Chemistry with Computation" and "Experiments in _/ _/ Computational Chemistry"), breakfasts and lunches. _/ _/ _/ _/ Information: Contact Wayne Huang for further information including _/ _/ detailed brochure and course curriculum. _/ _/ Tel: (714)955-2120 Fax: (714)955-2118 _/ _/ E-mail: workshop@wavefun.com _/ _/ http://wavefun.com _/ _/ _/ _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ +---------------------------------------------------------------------+ | Wayne Huang, Ph.D. | /--- ----\ /---/ ---\ ----- /---/ /| / | | Computational Chemist | \ / / / / / / / / / / | / | | Wavefunction, Inc. | \ /---/ /---/ /---/ / /---/ / | / | | huang@wavefun.com |---/ / / / / \ / / / / |/ | +---------------------------------------------------------------------+ | Wavefunction, Inc., 18401 Von Karman, Suite 370, Irvine, CA 92715 | | Telephone: (714)955-2120 Fax: (714)955-2118 | +---------------------------------------------------------------------+ [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 95.04.27 IASTED Int. Conf. MODELLING AND SIMULATION Date: April 27-29, 1995 SPONSORS: The International Association of Science and Technology for Development (IASTED) - Technical Committee on Modelling and Simulation The International Society for Mini and Microcomputers (ISMM) SCOPE: * Modelling * Animation * Simulation * Visualization * Hardware * Multimedia * Languages * Bond graphs * Numerical methods * Petri nets * Analysis * Stochastic processes * Neural networks * Parallel processing * Design * Distributed processing APPLICATIONS: * Aerospace * Economics * Biotechnology * Control * Reliability * Nuclear reactors * Computers * Quality control * VLSI * Networks * Robotics * Heat transfer * Biomedical systems * Manufacturing * Biomechanics * Healthcare * Circuits and systems * Fluid flow * Chemical engineering * Signal processing * Flight simulators * Civil engineering * Transportation * Airports * Energy systems * Education * Harbours * Power systems * Risk and decision * Others * Environmental systems * Operations research INTERNATIONAL PROGRAM COMMITTEE: M. Alam USA C. Doumanidis USA R.W. Eyerly USA M.H. Hamza Canada C. Hou USA J. Ishii Japan D.O. Koval Canada M. Lotfalian USA M.H. Mickle USA L.C. Monticone USA N.M. Namazi USA S. Popovich Canada K.R. Sliwa Mexico A. Sloley USA S. Szpakowicz Canada S. Vemuru USA D. Wang USA T. Wu P.R. China D. Yoon USA SUBMISSION OF PAPERS: Three copies of the full manuscripts, having a maximum of 12 pages, are to be received by the IASTED Secretary Anaheim not later than November 15, 1994. The papers that may be submitted should not have been previously published, nor should they be presently under review for publication in a journal or for a conference. Papers accepted by the International Program Committee will be categorized as regular or short papers. Please supply four keywords to indicate the area of the paper and provide the name, address, affiliation, telephone and fax numbers of the main author and of the author expected to present the paper. Persons wishing to organize a session or to present half-day tutorials should submit a proposal to the Secretary by November 15, 1994. The preregistration fee is expected to be approximately $US 400. This covers the registration, dinner on April 28, 1995, refreshments and one volume of the proceedings. Authors will be requested to preregister. ****** IMPORTANT DEADLINES ****** November 15, 1994 - Submission of papers February 1, 1995 - Notification of acceptance March 15, 1995 - Camera ready manuscripts due ADDRESS: IASTED Secretariat - MS'95 1811 West Katella Avenue, Suite 101 Anaheim, California 92804 USA Tel: 1-800-995-2161 Fax: (714) 778-5463 Email: iasted@orion.oac.uci.edu [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] Message 33: From monique@ibs.ibs.fr Wed Jan 25 10:08:35 1995 From: Subject: 95.05.02 QM Simulations in Biology (Paris) To: chemistry@ccl.net Date: Wed, 25 Jan 1995 15:50:28 +0100 ================================================================================ * CONFERENCE ANNOUNCEMENT - LAST CIRCULAR * ================================================================================ * QUANTUM MECHANICAL SIMULATION METHODS FOR STUDYING BIOLOGICAL SYSTEMS * ================================================================================ Place and date: Centre de Physique des Houches FRANCE 2-7 May 1995 Abstract: An important area of current theoretical research is the examination of the structure and the function of biological macromolecules such as proteins and nucleic acids. For many phenomena, such as the investigation of the equilibrium structures of a biological polymer, simulations based upon classical mechanics are sufficiently accurate. However, in other cases, such as the simulation of electron transfer or of enzymatic reactions, it is necessary to use quantum mechanical methods. The aim of the workshop is to assess the state-of-the-art in the field and to highlight areas for future research by bringing together reseachers who develop quantum mechanical simulation methods and apply them to biological systems. Topics: Ab Initio Molecular Dynamics; Quantum Dynamical Simulations; Electronic Structure Calculations; Density Matrix Methods; Electron and Proton Transfer Reactions. Invited Speakers: H.J.C. Berendsen (Groningen), P.L. Dutton (Pennsylvania), N.C. Handy (Cambridge), J.T. Hynes (Boulder), B. Lesyng (Warszawa), J.N. Onuchic (UCSD), M. Parrinello (Stuttgart), A. St.Amant (Ontario), K. Schulten (Urbana-Champaign), A. Warshel (UCLA), M.C. Zerner (Gainesville). Organizing Committee: D.J. Bicout (IBS, Grenoble), M.J. Field (IBS, Grenoble), A. Szabo (NIH, Bethesda). Information for Participants: Les Houches is a resort village in the Chamonix valley of the French Alps. Established in 1951, the school is situated in a mountain village surrounded by meadows and woods at an elevation of 1000m. It is ideally located for mountaineering, skiing or touring as well as for intellectual pursuits. The fee of 3000 FF includes board, lodging at the centre during the workshop and a copy of the proceedings. Attendance is limited to 60 participants. A limited number of grants to help with the registration and subsistence expenses of selected young researchers will be available. Applications, including a brief C.V. and recent publications, should be sent before March 1st, 1995 to: Mme Monique Marchand Institut de Biologie Structurale - Jean-Pierre Ebel 41, Avenue des Martyrs F-38027 Grenoble Cedex 1 FRANCE Fax: (33)-76-88-54-94 Email: monique@ibs.fr Note: As space is limited all applicants will be informed as soon as possible after March 1st if a place has been reserved for them. ================================================================================ * APPLICATION FORM * ================================================================================ Surname: First Name: Nationality: Sex: Address to which any correspondence should be sent: Telephone: E-mail: Telefax: Telex: Research Activity: Relevant Publications (if any): Employer: Present Position: Do you intend to bring your spouse and/or other persons? Seminar and/or Poster Sessions: ------------------------------- If you want to contribute to the Seminar and/or Poster Sessions, please enclose an abstract and give a title here: Date: Signature: Monique Marchand I.B.S. 41, avenue des Martyrs 38027 GRENOBLE Cedex 1 (France) [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@ccl.net Sun Feb 12 23:50:34 1995 Date: Sun, 12 Feb 1995 20:14:33 -0800 (PST) From: "MAURIZIO BRONZETTI - MDL" Subject: 95.05.07 1st European Workshop in Drug Design Cortona - Italy To: chemistry@ccl.net FIRST EUROPEAN WORKSHOP IN DRUG DESIGN May 7-14, 1995 Cortona, Italy The University of Siena is pleased to announce a unique workshop for researchers at universities and in the pharmaceutical industry, to be held at the II Palazzone in Cortona, Italy. Few workshops today step out of the realm of the theory to provide an opportunity to learn skills and strategies useful in daily research. The First European Workshop in Drug Design will allow a small group of scientists to work closely with 20 leading researchers from the drug industry in exploring solutions to concrete problems encountered in the discovery and design process. The workshop will consist of daily lectures and case study working sessions. Participants will be grouped into drug design teams and each team, led by a director of research, will work through a different drug design case, assembling techniques from such diverse areas as molecular and structural biology, spectroscopy, site-based drug design, de novo design, database mining, 3D QSAR, toxicology, combinatorial chemistry, and synthetic feasibility. Case studies will include receptor-based and ligand-based design. Working with PCs and 20 SGI workstations, teams will be able to validate design strategies and experiment with a wide variety of scientific software tools from more than six vendors. Application and Fees Participation in the First European Workshop in Drug Design is limited to 40 applicants, selected on the basis of individual experience. To Apply Please submit your name, address, company affiliation, and primary area of research, along with a curriculum vitae, by fax to: Prof. Maurizio Botta Fax +39-577-270629 And by mail, to: First European Drug Design Workshop University of Siena Prof. Maurizio Botta Dipartimento Farmaco Chimico Tecnologico Via Banchi di Sotto, 35-53100 Siena Fee for participation is $US 2300 and includes all meals, hotel accommodations for seven nights, and transportation between hotels and meeting site. Some financial aid is available for applicants from non-profit institutions. Deadline for receiving applications is March 31, 1995. W O R K S H O P F A C U L T Y Dr. David W. Banner (F. Hoffmann-La Roche Ltd., Switzerland) Dr. Giorgio Bolls (Pharmacia, Italy) Prof. Maurizio Botta (University of Siena, Italy) Dr. Daniel Chelsky (Pharmacopeia, USA) Dr. Gabriele Crunciani (Univ. of Perugia, Italy) Prof. Dr. Hans-dieter Hoeltje (Univ. of Berlin, Germany) Dr. Tim Hubbard (Centre for Protein Engineering, UK) Dr. Konrad Koheler (IRBM, Italy) Prof. Dr. Hugo Kubinyi (BASF, Germany) Dr. Massimo Mabilia (Consultant, Italy) Dr. Eric Martin (Chiron Corp., USA) Dr. Siegfried Reich (Agouron, USA) Dr. Bernard Roques (University Descartes, France) Dr. Dennis Smith (Pfizer, UK) Dr. James Snyder (IRBM, Italy) Dr. Peter Strop (Selectide Corp., USA) Prof. Dr. Tollenaere (Janssen, Belgium) Dr. Anna Tramontano (IRBM, Italy) Dr. D. Eric Walters (Finch University of Health Sciences, USA) Dr. Han van de Waterbeemd (F. Hoffmann-La Roche Ltd., Switzerland) Dr. Robert Young (Merck Frosst, Canada) Dr. Michael Kahn (Molecumetics, USA) MDL Information Systems, Inc., BIOSYM Technologies, Inc., and SiliconGraphics Computer Systems, are committed to providing forums that promote the highest level of research in the pharmaceutical industry and are pleased to join with the University of Siena to sponsor the workshop. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From uunet.uu.net!tripos!metis!matt@extreme.chem.rpi.edu Fri Apr 14 09:26:55 1995 To: uunet!quant.chem.rpi.edu!sybyl@uunet.uu.net Subject: 95.02.08 Mass Screening and Drug Discovery Date: Fri, 14 Apr 95 08:11:50 CDT From: Matthew Clark SEMINAR: NEW WAYS IN DRUG DISCOVERY organized by: Tripos, Panlabs, Health Design, Forefront, Silicon Graphics ------------------------------------------------------------------------------- FRANKFURT, May-8 and May-9 1995 New Ways To Extract More Information From Drug Discovery Research on Monday, May 8, 1995 in Frankfurt am Main 10.00 Introduction Dr. D. Schmidt-Base, TRIPOS (Germany) 10.15 A Complete Information Management System for Drug Discovery Dr. J. Morrell, Product Manager, TRIPOS (USA) 11.30 The Virtual Notebook System Forefront (U.S.A.) 12.20 Lunch 13.30 Demonstrations of UNITY/UNISON in a Client/Server Environment 15.00 Open Discussions and Individual Demonstrations Lead Discovery: Combinatorial Chemistry and Molecular Diversity on Tuesday, May 9, 1995 in Frankfurt am Main 10.00 Introduction Dr. M. Bohl, General Manager, TRIPOS (Germany) 10.15 Combinatorial Chemistry and Molecular Diversity Dr. S. Huston, Application Scientist, TRIPOS (U.S.A.) 11.30 Assessing Toxicity Profiles of Combinatorial Libraries Dr. Gombar, Health Design (U.S.A.) 12.20 Lunch 13.30 Contract Research: Innovative Drugs Faster with Lower Production Costs Dr. J. Peterson, Director Chemistry, Panlabs (U.S.A.) 14:30 Managing High-Throughput-Screening Data Dr. Dean Goddette, SYBYL Product Manager, Tripos (U.S.A.) 15.30 Discussions and Demonstrations Directions and location: A map will be sent together with our confirmation xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx Please fill out: ___________________________________________________________________________ Company ___________________________________________________________________________ Department/Building ___________________________________________________________________________ Name ___________________________________________________________________________ Street ___________________________________________________________________________ Postal Code / City ___________________________________________________________________________ Telephone and Fax Numbers ____________________________________________________________________________ E-Mail ___________________________________________________________________________ Please return confirmation to: TRIPOS GmbH, Martin-Kollar-Str. 15, D-81829 Munich Attn: Marlene Seubert Fax No.: ++49 89 45 10 30 30, Tel. No.: ++49 89 45 10 30 19 E-mail: mseubert@tripos.com or 100433,2565@compuserve.com ------------------------------------------------------------------------------- I will attend your seminar May-8, Frankfurt / Germany ---------- May-9, Frankfurt / Germany ---------- May 15th, Milano / Italy ---------- May 16th, Milano / Italy ---------- I will bring ______colleagues. Unfortunately I am unable to attend. Please send me information on___________. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From uunet.uu.net!tripos!metis!matt@extreme.chem.rpi.edu Fri Apr 14 09:26:55 1995 To: uunet!quant.chem.rpi.edu!sybyl@uunet.uu.net Subject: 95.05.08 Drug DIscovery Date: Fri, 14 Apr 95 08:11:50 CDT From: Matthew Clark MILANO May-15 and May-16, 1995 New Ways To Extract More Information From Drug Discovery Research on Monday, May 15, 1995 in Milano/Italy 10:00 Introduction Dr. Martin Pohlchen, Tripos (Germany) 10:15 Optimizing Chemical Information from Chemists and Biologists for Drug Discovery. Dr. Jim Morrell, Tripos (U.S.A.) 11:20 The Virtual Notebook System Dr. Hofmann, Forefront (U.S.A.) 12:30 Lunch 14:00 Discussions and Demonstrations of all products (UNITY/UNISON/VNS) on Silicon Graphics and PC in a Client/Server Environment with Parrallel Searching Lead Discovery: Combinatorial Chemistry and Molecular Diversity on Tuesday, May 16, 1995 in Milano/Italy 10:00 Introduction to Combinatorial Chemistry Dr. Walter Cabri, Bristol Myers Squibb (Italy) 10:30 Combinatorial Chemistry and Molecular Diversity Dr. Hans Matter, Tripos (Germany) 11:30 Contract Research: Innovative Drugs Faster with Lower Production Costs Dr. John Peterson, Director Chemistry, Panlabs (U.S.A.) 12:30 Lunch 14:00 Assessing Toxicity Profiles of Combinatorial Libraries Dr. Gombar, Research Director, Health Design (U.S.A.) 14:45 Managing High-Throughput-Screening Data Dr. Dean Goddette, SYBYL Product Manager, Tripos (U.S.A.) 15:30 Discussions and Demonstrations of all products (Legion, Selector, Unity, Hdisq,Topkat/QSTR,BioStar) on Silicon Graphics Directions and location: A map will be sent together with our confirmation xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx Please fill out: ___________________________________________________________________________ Company ___________________________________________________________________________ Department/Building ___________________________________________________________________________ Name ___________________________________________________________________________ Street ___________________________________________________________________________ Postal Code / City ___________________________________________________________________________ Telephone and Fax Numbers ____________________________________________________________________________ E-Mail ___________________________________________________________________________ Please return confirmation to: TRIPOS GmbH, Martin-Kollar-Str. 15, D-81829 Munich Attn: Marlene Seubert Fax No.: ++49 89 45 10 30 30, Tel. No.: ++49 89 45 10 30 19 E-mail: mseubert@tripos.com or 100433,2565@compuserve.com ------------------------------------------------------------------------------- I will attend your seminar May-8, Frankfurt / Germany ---------- May-9, Frankfurt / Germany ---------- May 15th, Milano / Italy ---------- May 16th, Milano / Italy ---------- I will bring ______colleagues. Unfortunately I am unable to attend. Please send me information on___________. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 95.05.10 Symposium on Computerized Chemical Data Standards: Date: May 10-12, 1995 Second International Symposium on Computerized Chemical Data Standards: Databases, Data Interchange, and Information Systems. May 10-12, 1995 Chemical Abstracts Service Columbus, Ohio Papers are solicited for the Second International Symposium on Computerized Chemical Data Standards: Databases, Data Interchange, and Information Systems, sponsored by ASTM (American Society for Testing and Materials) Committee E49 on Computerization of Material and Chemical Property Data. The symposium will be held May 10-12, 1995, in Columbus, Ohio, on the Chemical Abstract Service campus, in conjunction with the May 8-10, 1995 standards development meetings of Committee E49. Portability standards for chemical data and information are greatly needed for moving data among chemical software applications. There are a great many different uses for chemical and physical data in research, development, and manufacturing environments, yet there are no common systems, formats, or tools for describing, interchanging, and storing chemical data. Integration of the applications and systems that use these data is much more difficult than is necessary, because of the lack of standards. This Symposium will bring together the world's recognized experts on standardization of computerized chemical data. This is the Second International Symposium to cover the full range of standards for chemical and physical data. The first such Symposium was held in Atlanta, GA in May 1993. The Special Technical Publication (STP1214) for this symposium is available from ASTM. The work presented during this symposium will continue to impact research and product development over the next 10 to 15 years. Standards developers will present the various approaches being used, their results, and current work. Future directions will also be presented. The symposium will be fast-moving, stimulating, and informative to scientists and engineers using computers or developing software for the chemical and physical sciences. Papers are solicited on the following topics: Chemical Structural Information Standards addressing such areas as o Database design, o Molecular modeling, o Data interchange formats, o Data visualization, including data presentation, publication, and readability by humans, o Structure-activity relationships, and o Structure-property relationships. Analytical laboratory information standards, emphasizing data portability in analytical chemistry and surface science, addressing such areas as o Data modeling, o Data acquisition, including content requirements (GLP's, ISO 9000, data auditing), o Database and application design, especially logical and architectural approaches to software design, and o Data interchange systems, including data presentation and readability by humans. Papers on laboratory information systems (LIMS) and instrument interfacing are also invited. Prospective authors who are actively using, developing, and specifying software and standards for chemical and physical data and information are asked to submit a title, an abstract of approximately 500 words (one typed page), and the ASTM Paper submittal form below (or a facsimile) by May 10, 1994 to Dorothy Savini, Symposium Operations, ASTM, 1916 Race Street, Philadelphia, PA 19103-1187. (215)299-5413. Authors will be notified of their paper's acceptance for presentation by July 11, 1994 by the Symposium Chairman. A Special Technical Publication (STP) based on the symposium proceedings is anticipated by ASTM. Papers presented at the symposium will be included in the STP if they are approved through the ASTM peer review process. Main authors will receive a complementary copy of the volume(s) containing their papers. The main author is defined as the author corresponding with the ASTM publications staff. All published authors may purchase reprints of the papers at a nominal cost. Final manuscripts for the STP based on this symposium are due by March 10, 1995. This deadline will be rigidly enforced. All papers received after this deadline may be forwarded to an appropriate ASTM journal to be considered for publication. More information is available from Symposium Chairman Charles E. Gragg, Burroughs Wellcome Co., 3030 Cornwallis Road, Research Triangle Park, NC 27709-4498. Phone:(919)315-4591 Fax:(919)315-4719 E-mail:cgragg@bwco.com ------------------ASTM Symposium Paper Submittal Form--------------------- Attach Abstract and mail to: Dorothy Savini, Symposia Operations, ASTM, 1916 Race Street, Philadelphia, PA 19103-1187 Second International Symposium on Computerized Chemical Data Standards: Databases, Data Interchange, and Information Systems. ASTM E49, Columbus, OH. Title of Paper:_________________________________________________________ ________________________________________________________________________ Authors:________________________________________________________________ ________________________________________________________________________ (Please give address for the author who will be receiving all correspondence.) Signature:______________________________________________________________ Printed Name:___________________________________________________________ Job Title:______________________________________________________________ Organization:___________________________________________________________ Address:________________________________________________________________ City:___________________________ State:_______ Zip(Postcode):_____________ Country:___________________ Phone:_____________________ Fax:_______________________ E-mail:____________________ Reference to any previous publication of the substance of your paper: ________________________________________________________________________ (Co-authors: please supply addresses on attachments to this form.) ---------------------------------------------------------------------------- Note: This form MUST BE SIGNED in order for your paper to be published by ASTM. For U.S. Government employees, whose manuscript has been prepared as a part of their official duties, it is understood that copyright in the United States is not available. ---------------------------------------------------------------------------- ASTM PUBLICATION POLICY AUTHOR OBLIGATION TO ASTM: ASTM reserves the right of FIRST PUBLICATION of any papers accepted for presentation. If an author has a paper accepted for presentation he/she must not submit it elsewhere for publication without the consent of the Society. If published by ASTM, the paper becomes the copyright property of ASTM. By signing this form, the author acknowledges his/her intent to submit for publication. MANUSCRIPT PREPARATION: Instructions concerning manuscript preparation and transmittal will be furnished to authors by ASTM Headquarters upon acceptance of the abstract. ABSTRACT SHOULD COVER: Objective and significance of the research; brief description of the procedures; and result and their significance. ACCEPTANCE OF PAPERS FOR PUBLICATION: The acceptance of this Submittal Form does not constitute and acceptance of your paper for publication. Acceptance for publication is contingent upon peer review and approval by the ASTM Committee on Publications. All papers not submitted to ASTM by the deadline will not be accepted for the STP. If a paper is submitted after the deadline, it may be forwarded to the appropriate ASTM journal to be considered for publication. Please contact Kathy Dernoga (215/299-5581) or the Symposium Chairman, Charles E. Gragg (919)315-4591, e-mail cgragg@bwco.com if you cannot meet the deadline, or for further information. The deadline for receipt of abstracts is May 10, 1994. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From adrian@silver.chem.nwu.edu Mon Jan 30 12:16:05 1995 From: adrian@silver.chem.nwu.edu (Adrian Roitberg) Subject: 95.05.11 Midwest Theoretical Chemistry Coference, First Announcement To: chemistry@ccl.net Date: Mon, 30 Jan 95 11:16:02 CST First Announcement 28th Midwest Theoretical Chemistry Conference Northwestern University Evanston, IL May 11-13, 1995 This year the Midwest Theoretical Chemistry Conference will be held in conjunction with a special symposium in honor of the appointment of John Pople to Trustees Professor at Northwestern University, Evanston Il on May 11-13, 1995. The Pople Symposium will be held on May 11, and will include the following invited speakers: R. Bartlett, N. Handy, M. Newton, M. Gordon, M. Head- Gordon, R. Parr as well as Pople himself. The Midwest Theoretical Chemistry conference will then follow its usual format of poster and oral sessions on May 12 and 13. A second announcement will be sent out in March, with instructions for abstracts, registration and housing. Contact Adrian Roitberg (mwtcc@chem.nwu.edu) if you like to be added to the conference mailing list. (Those who attended either of the last two meetings will automatically be included on the list.) Further questions concerning this conference may be directed to George Schatz(708-491-5657) or Mark Ratner(708-491-5652). We are looking forward to seeing you in Evanston this May. Mark Ratner George Schatz Adrian E. Roitberg ============================================================================= Dept. of Chemistry | Phone: (708) 491-3423 Northwestern University | Fax : (708) 491-7713 2145 Sheridan Road. Evanston, IL |E-mail:adrian@chem.nwu.edu 60208-3113 | ============================================================================= [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@ccl.net Tue Feb 21 14:04:51 1995 Date: Tue, 21 Feb 1995 11:57:51 -0600 (CST) From: volm timothy gerard To: chemistry@ccl.net Subject: 95.05.15 Fourth Biocatalysis and Bioprocessing Conference The Center for Biocatalysis and Bioprocessing ( CBB ) will hold the Fourth Biocatalysis and Bioprocessing Conference at the The University of Iowa Memorial Union on May 15-16, 1995.The Conference will feature an introduction to the CBB, lectures by selected faculty members, graduate student presentations and a keynote address by Dr. Charles J. S. Sih of the University of Wisconsin. A large poster session will provide an opportunity for viewing and discussing current research. Industrial participants are invited to present posters on biocatalysis/bioprocessing research. Industrial participants who would like to present a scientific poster will receive complimentary registration. Abstract deadline is April 15, 1995. Please contact Ms. Beverly Palmer, Center for Biocatalysis and Bioprocessing, Oakdale Research Park, 2501 Crosspark Road - Suite C100, Iowa City, Iowa, 52242-5000 Phone (319)335-4900; FAX (319)335-4901. Meeting participants may visit the new CBB laboratory facility located in the Oakdale Research Park. Advanced registration is encouraged. The registration fee is $100, includes all conference meals and expenses except for travel and lodging. A $50 late registration fee will be added for those registering after May 1. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From yanke@qtp.ufl.edu Mon Mar 13 15:56:40 1995 Date: Mon, 13 Mar 1995 15:56:23 -0500 From: "Karen Yanke" To: jkl@ccl.net Subject: 95.05.17 ACES II Workshop Dear Colleague: We are pleased to announce an ACES II Workshop, conducted by authors of the program, that will be held from May 17-20, 1995, at the University of Florida in Gainesville, Florida. Through a cooperative agreement with Silicon Graphics, Inc., the workshop will be conducted on SGI Indigos. Further details are on the attached announcement. To take advantage of inexpensive plane fares that include a Saturday night stay, the course is scheduled for Wednesday through Saturday, May 17-20, with arrival on Tuesday night, May 16, and recommended departure on Sunday, May 21, 1995. Overview lectures coupled with computer lab sessions are scheduled for Wednesday, Thursday, and Friday, with all day Saturday, May 20, scheduled for additional work on applications. We also devote time to hear about your research problems and try to assist you in using ACES II to help solve them. Social events include a welcoming reception Tuesday evening and dinners Wednesday and Friday, held at the best restaurants in the area. Tuition, which includes lodging, two special dinners, daily continental breakfasts, and detailed lecture notes, is at an inclusive $750 per person. Enrollment will be limited to 20 participants, housed in single rooms at the Reitz Union on the University of Florida campus. Although the course is intense, companions are invited to accompany a participant by payment of an additional $100 to cover the social affairs. If you are interested in registering for our workshop, please contact Mrs. Yanke in my office at (904) 392-1597 or by e-mail (yanke@qtp.ufl.edu). Registration plus a check or purchase order payable to the University of Florida Research Foundation will be required by May 1, 1995, and should be sent directly to me at the Quantum Theory Project, P.O. Box 118435, University of Florida, Gainesville, FL 32611-8435. We hope that you or some of your colleagues will find our course to be of interest. If we can provide any further information, please contact us. Sincerely, Rodney J. Bartlett Graduate Research Professor of Chemistry and Physics RJB:kjy Attachment * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * ACES II WORKSHOP May 17-20, 1995 - University of Florida - Gainesville, Florida Advanced Concepts in Electronic Structure II (ACES II) is a very fast, easily used program directed at high-level, correlated, ab initio studies of molecules. It offers the most modern methods based upon coupled-cluster (CC) theory and its finite-order, many-body perturbation theory (MBPT=MP) approximations; all augmented by analytical gradients; as well as density functional theory (DFT). The program offers many unique, recently developed methods that open new vistas for application. All correlated calculations exploit symmetry through D2h, making the program unusually fast for applications to symmetric molecules. With the cooperation of Silicon Graphics, Inc., this "hands-on" workshop will demonstrate how to perform correlated ACES II applications for the following topics: Energies, Molecular Structures, and Vibrational Spectra Electronic Excited States and UV-vis Spectra NMR Shielding Constants NMR Spin-Spin Coupling Constants Photoelectron Spectra Molecular Properties, like Moments, Spin Densities, Field Gradients, etc. Polarizabilities and Hyperpolarizabilities And many other topics... All the above apply the newest techniques based on coupled-cluster (CC) theory, including triple excitations, with restricted, restricted open shell, unrestricted, and quasi-restricted (RHF, ROHF, UHF, QRHF) reference functions with analytical gradients; for excited states, the new equation-of-motion coupled-cluster (EOM-CC) theory and the two-determinant (TD-CC) theory; for ionization and electron attachment processes (EOM-IP CC and EOM-EA CC); for first-order properties, the CC/MBPT "relaxed density" approach; and for second-order properties, EOM-CC. The methods are described in overview lectures followed by supervised applications on SGI Indigos designed to illustrate the approach. Time is also provided to enable you to investigate your own applications with expert assistance. We also address topics like computer resource management. Attendance is limited to 20 people on a first-come basis. For further information: Rodney J. Bartlett Quantum Theory Project University of Florida P. O. Box 118435 Gainesville, FL 32611-8435 (904) 392-1597 or aces2@qtp.ufl.edu [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From holbrook@CAMIS.Stanford.EDU Mon Jan 9 13:42:40 1995 Date: Mon, 9 Jan 95 10:42:23 PST From: Robin Holbrook To: chemistry-request@ccl.net Subject: 95.05.19 Int.Sch.Biol.Magn.Res.-Dynamics & Recognition International School of Biological Magnetic Resonance, 2nd Course: "Dynamics & the Problem of Recognition in Biological Macromolecules" May 19-30, 1995 Ettore Majorana Centre for Scientific Culture, Erice, Sicily, Italy An advanced graduate course devoted to the analysis of the dynamic behavior of biological macromolecules by nuclear magnetic resonance. 10 days of lectures, workshops and tutorials w/~20 lecturers - attendance limited to ~75 students. Sponsored by FEBS, NATO and the sponsors of the Ettore Majorana Centre. Registration including full room and board during course: $1,000 US. Some partial scholarships available. For information and/or registration contact either: holbrook@camis.stanford.edu (Ms. Robin Holbrook, Course Administrative Assistant) or the Directors: Dr. Oleg Jardetzky (Email: jardetzky@camis.stanford.edu Fax: 415/723-2253) or Dr. Jean-Francois Lefevre (Email: lefevre@bali.u-strasbg.fr Fax: +33/88 65 53 43) [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@ccl.net Fri Mar 17 20:22:26 1995 From: "Wayne Huang" Date: Fri, 17 Mar 1995 16:28:04 -0800 Subject: 95.05.22 Wavefunction Inc. Computational Chemistry Workshop I am pleased to announce the upcoming spring quarter schedule for ... ------------------------------------ | COMPUTATIONAL CHEMISTRY WORKSHOP | ------------------------------------ Intensive 3-day workshops focus on the application of modern electronic structure methods to chemistry. Lectures will describe underlying theory, assess the performance of modern electronic structure methods, outline practical strategies for doing calculations, and illustrate results of applications to diverse chemical problems. Laboratories provide hands-on experience using a wide selection experiments, as well as ample time to explore your own chemistry. Visualization and animation will also be presented for both educational demonstration and research presentation. Here are the summary of workshop information: _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ _/ _/ _/ COMPUTATIONAL CHEMSITRY WORKSHOP _/ _/ _/ _/ Format: 3-day intensive workshop on electronic structure methods _/ _/ and applications, and hands-on molecular modeling _/ _/ laboratory on individual workstations. It will provide: _/ _/ _/ _/ o Concise summary of modern electronic structure methods _/ _/ o Assessment of range and performance of their applications_/ _/ o Hands-on experience in molecular modeling _/ _/ o Graphical Analysis of results _/ _/ o Visualization and animation of structures and reactions _/ _/ _/ _/ Schedule: March Workshop: March 29, 30, 31, 1995 (Full) _/ _/ April Workshop: April 26, 27, 28, 1995 _/ _/ May Workshop: May 22, 23, 1995 (Yorktown, NY) _/ _/ June Workshop: June 14, 15, 16, 1995 _/ _/ _/ _/ Instructors: Lecture Section - Prof. Warren J. Hehre _/ _/ Lab Section - Dr. Wayne Huang _/ _/ _/ _/ Location: Wavefunction, Inc. Irvine, California, USA _/ _/ _/ _/ Fee: $1000 (50% off for academics, $500), which includes course _/ _/ registration, three computational textbooks ("Practical _/ _/ strategy of electronic structure calculations", _/ _/ "Chemistry with Computation" and "Experiments in _/ _/ Computational Chemistry"), breakfasts and lunches. _/ _/ _/ _/ Information: Contact Wayne Huang for further information including _/ _/ detailed brochure and course curriculum. _/ _/ Tel: (714)955-2120 Fax: (714)955-2118 _/ _/ E-mail: workshop@wavefun.com _/ _/ http://wavefun.com _/ _/ _/ _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ +---------------------------------------------------------------------+ | Wayne Huang, Ph.D. | /--- ----\ /---/ ---\ ----- /---/ /| / | | Computational Chemist | \ / / / / / / / / / / | / | | Wavefunction, Inc. | \ /---/ /---/ /---/ / /---/ / | / | | huang@wavefun.com |---/ / / / / \ / / / / |/ | +---------------------------------------------------------------------+ | Wavefunction, Inc., 18401 Von Karman, Suite 370, Irvine, CA 92715 | | Telephone: (714)955-2120 Fax: (714)955-2118 | +---------------------------------------------------------------------+ [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From clark@bruce.nist.gov Sun Feb 19 17:18:54 1995 Date: Sun, 19 Feb 95 17:18:31 -0500 From: Charles Clark To: jkl@ccl.net Subject: 95.05.22 Recent Developments in Electronic Structure Algorithms Seventh Annual Workshop on Recent Developments in Electronic Structure Algorithms May 20-22, 1995 St. Mary's College of Maryland St. Mary's City, Maryland In 1995, this annual workshop returns to the East Coast and to its usual weekend format. Previous meetings were held in Urbana, Columbus, Ithaca, Raleigh, State College, and Santa Barbara. Program: Representative topics will include: large-N methods, pseudopotentials, quantum Monte Carlo methods for atoms, molecules and solids, methods for quantum dynamics, basis set methods, parallel computing, density functional theory, Car-Parinello methods, etc. Speakers will be selected by its organizing committee in early 1995. Suggestions are welcomed. There will be a poster session open to all attendees, but limited to 40 presentations. The workshop site: St. Mary's College of Maryland is a small state-owned liberal arts college, located in St. Mary's City, about 70 miles southeast of Washington, where the Potomac River empties into the Chesapeake Bay. St. Mary's City is the site of Maryland's first settlement. Many buildings and much of the atmosphere of the original St. Mary's City have been recreated at the nearby historical site. The facilities at the College are modern, with many buildings built in the last five years. Travel: Participants traveling by air are encouraged to use Baltimore- Washington International (BWI) airport, from which bus transportation to St. Mary's City will be provided. BWI is also a stop on the New York - Washington Amtrak route. While transportation from Dulles or National airports or for arrival at unusual times can not be promised, we will make some effort to provide it, if we are informed of your time of arrival in advance. We will make a particular effort for participants arriving from foreign countries. Similar arrangements will be made for transportation at the end of the workshop. Registration: The registration fee for the workshop is $180. This fee is based on double occupancy accommodations in the dorms and includes all meals except one dinner. For an additional $30 participants can request single occupancy. The number of single occupancy rooms is not unlimited and will be assigned based on time of payment of the registration fee. Payment can be made by check or credit card. Checks should be payable to ST. MARY'S COLLEGE OF MD. and sent to OFFICE OF CONFERENCES St. Mary's College of Maryland St. Mary's City, MD 20686 Attn: ELECTRONIC STRUCTURE WORKSHOP Visa or Mastercard numbers can be given by Phone: (301) 862-0310 FAX: (301) 862-0484 Registration Deadline: April 28 Refund policy: Refunds can be issued (less a $25.00 administrative fee) only if a request for a cancelation is received in writing two weeks prior to the start of the workshop. All refunds take 6 to 8 weeks to process. Accommodations and meals: Workshop participants will be housed in College dormitories. The Workshop banquet will be a characteristic Chesapeake Bay crab feast on the waterfront. Recreational facilities such as tennis courts and a gym will be available. One evening, transportation will be made available to Solomon's Island for dinner. Arrangements will be made for those who do not wish to go. Support for junior researchers: The workshop committee plans to provide some financial support for the attendance of graduate students and post-docs. Preference will be given to those who are speaking or presenting posters. This financial support will be given preferentially to those not requesting single occupancy accommodations. Electronic mail: All email correspondence should be sent to: es95@epg.nist.gov To register, fill out and email the registration form at the end of this message, please include "register" in the subject line. This same mailing list will be used for future mailings for this workshop, and for workshops in coming years. Additional people who would like to receive this mailing should send a blank message with "add" in the subject line. If you would like to be deleted from the mailing list please send a blank message with "delete" in the subject line. If you would like directions to St. Mary's by car, send a blank message with "directions" in the subject line and directions will be sent by email before the workshop. If you have already registered, and there is a change in your travel plans send a message with "travel" in the subject line. Abstracts: Abstracts may be submitted electronically to es95@epg.nist.gov. Please include the word "abstract" in the subject line of the message. It is preferred that abstracts be composed using the the REVTeX macro package available from the American Physical Society. PostScript versions are also acceptable. Abstracts should fit on a single printed page. All abstracts submitted electronically prior to the start of the meeting will be circulated in printed form to all registrants, and will be made available on the World Wide Web. There is a logistical limit of 40 to the total number of posters that can be presented at the meeting. Preference in assigning poster slots will be given to early submissions. World Wide Web: This announcement is available on the World Wide Web at URL: http://mathres1.smcm.edu/Special/ES95.html All further information on the meeting will be posted at this site. Local committee: M.D. Stiles, Chair es95@epg.nist.gov C.W. Clark clark@bruce.nist.gov D.C. Humm dhumm@oyster.smcm.edu D.A. Papaconstantopoulos papacon@dave.nrl.navy.mil J.W. Serene serene@ariel.physics.georgetown.edu ------------------------------------------------------------------------ REGISTRATION FORM ------------------------------------------------------------------------ Name: Affiliation: Position: Address: Phone Number: Social Security Number: (Needed to issue any refunds) Room Preference: single/double occupancy ($210/$180) If double occupancy, possible roommate: (Both roommates must make suggestion) Special dietary requests: Method of payment: Check by mail Visa or Mastercard phoned in Visa or Mastercard faxed in Travel plans: (please send as soon as available) If you are arriving by plane or train and would like us to provide transportation, please provide your flight information. Request for transportation: yes/no Airport: Flight: Arrival Time: Departure Time: Request for financial support: yes/no I would like to present a poster: yes/no Poster title: Abstract: [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@ccl.net Sat Jan 28 19:52:59 1995 Date: Sun, 29 Jan 95 11:29:27 EST From: "Dr. Dave Winkler" Subject: 95.05.22 Asian Chemical Congress-Manill To: chemistry@ccl.net C A L L F O R P A P E R S ONE DAY SYMPOSIUM ON COMPUTATIONAL CHEMISTRY AND MOLECULAR DESIGN at the 6th Asian Chemical Congress(6ACC) 22-25 May 1995 Phillipine Village Airport Hotel MANILLA, PHILLIPINES The symposium will cover research in computational chemistry, molecular design and bio-organic chemistry. The symposium will follow a similar format to that of the successful computational chemistry symposium held at the 5th Asian Chemical Congress in Kuala Lumpur in 1993. Papers discussing research conducted in any of these broad areas are now requested by the Symposium convenor. Further information on the 6ACC can be obtained from the 6ACCU95 Secretariat, c/o Phillipine Federation of Chemical Societies, U.P. NSRI Building, Diliman, Quezon City 1101, Phillipines Phone: 63-2-97-57-36 Fax: 63-2-99-68-68 63-2-97-57-74 63-2-819-3853 Email: chem@nicole.upd.edu.ph Requests for further information on the computational chemistry symposium, and expressions of interest, should be directed to the convenor:- Dr. David Winkler Phone: 61-3-542-2244 Principal Research Scientist Fax: 61-3-543-8160 CSIRO Division of Chemicals and Polymers Private Bag 10 Rosebank MDC Clayton 3168 Australia Abstracts of papers (one inch margins, A4 paper, single spaced 10 point Times, Courier, Pica or Elite typeface, title in bold capitals) should be submitted to the Secretariat as soon as possible. Please send copies to the computational chemistry convenor as well. --------------------------------------------------------------------------- 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 Private Bag 10 Clayton, Australia. "Life is what happens to you while you're making other plans" [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From jkl@ccl.net Wed Jun 15 09:53:40 1994 Subject: 95.05.22 School of Biological Magnetic Resonance, 2nd Course From: jkl@ccl.net Date: Wed, 15 Jun 1994 09:52:57 -0400 (EDT) International School of Biological Magnetic Resonance, 2nd Course: "Dynamics & the Problem of Recognition in Biological Macromolecules" May 22-30, 1995 Ettore Majorana Centre for Scientific Culture, Erice, Sicily, Italy An advanced graduate course devoted to the analysis of the dynamic behavior of biological macromolecules by nuclear magnetic resonance. 7 days of lectures, workshops and tutorials w/~20 lecturers - attendance limited to ~75 students. For information and/or registration contact either: holbrook@camis.stanford.edu (Ms. Robin Holbrook, Course Administrative Assistant) or the Directors: Dr. Oleg Jardetzky (Email: jardetzky@camis.stanford.edu Fax: 415/723-2253) or Dr. Jean-Francois Lefevre (Email: lefevre@bali.u-strasbg.fr Fax: +33/88 65 53 43) [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From thep@risc1.lrm.fi.cnr.it Tue Feb 28 09:17:33 1995 From: thep@risc1.lrm.fi.cnr.it (Pornthep Sompornpisut) Subject: 95.05.27 Chianti Workshop on Magnetic Resonance To: chemistry@ccl.net ******************************************************************************* 6th CHIANTI WORKSHOP ON MAGNETIC RESONANCE: NUCLEAR AND ELECTRON RELAXATION ******************************************************************************* SAN MINIATO (PISA), ITALY, MAY 27 - JUNE 2, 1995 CHAIRPERSONS: I. BERTINI (Univ. Florence), Conference Chairman K. MOEBIUS (Free Univ. Berlin), Program Chairman ORGANIZERS: R. BASOSI (Univ. Siena), C. LUCHINAT (Univ. Bologna), C.A. VERACINI (Univ. Pisa) The present Workshop, in the spirit of the series of the Chianti Workshops, aims at bringing together scientists involved in theoretical and experimental aspects of nuclear and electron spin relaxation to study the structure and dynamics of molecules. The main topics to be discussed by NMR and EPR scientists will deal with: structure determination of biomolecules, spin polarization phenomena and processes, relaxation in paramagnetic systems, quasi-ordered phases, spin imaging, new methodologies. The program will consist of invited lectures and poster presentations. At the moment the following scientists have accepted an invitation to present a lecture: L. Banci (Florence), G. Bodenhausen (Tallahassee), R.D. Britt (Davis), R. Bruschweiler (Zurich), M. Brustolon (Padova), D.A. Case (La Jolla), V. Chizhik (St. Petersburg), K.P. Dinse (Darmstadt), R.Y. Dong (Brandon), J.W. Emsley (Southampton), C. Forte (Pisa), J.H. Freed (Ithaca), E. Gaggelli (Siena), G. Giacometti (Padova), D. Goldfarb (Rehovot), C. Griesinger (Frankfurt/M.), R.G. Griffin (Cambridge, MA), E.J.J. Groenen (Leiden), B. Halle (Lund), A.J. Hoff (Leiden), B.M. Hoffman (Evanston), P. Hore (Oxford), W.L. Hubbell (Los Angeles), M. Huber (Berlin), J. Huttermann (Homburg), J.S. Hyde (Milwaukee), R. Ishima (Tsukuba), T.L. James (San Francisco), G. Kothe (Freiburg), J. Kowalewski (Stockholm), Ya.S. Lebedev (Moscow), H. Levanon (Jerusalem), W. Lubitz (Berlin), G.R. Luckhurst (Southampton), Z. Luz (Rehovot), M.W. Makinen (Chicago), K.A. McLauchlan (Oxford), A.E. Merbach (Lausanne), G. Navon (Tel Aviv), A. Pines (Berkeley), T.F. Prisner (Berlin), K.M. Salikhov (Kazan), S. Schlick (Detroit), R. Sharp (Ann Arbor), H.W. Spiess (Mainz), D. Stehlik (Berlin), U.E. Steiner (Konstanz), S. Styring (Stockholm), W.H. Thomann (Annandale), R.R. Vold (San Diego), L. Weiner (Rehovot), L. Werbelow (Marseille), P.O. Westlund (Umea). Participants intending to present posters on work related to the topics of the Workshop are asked to submit an abstract (max. 1 page A4 format typed single-spaced) of the proposed communication not later than April 15, 1995. Since the total number of participants is limited, acceptance will be on a "first come first served" basis. There is a registration fee of 250,000 Italian Lira for active participants and 120,000 Italian Lira for accompanying persons. The cost of the accommodation, based on sharing a twin-bedded room, plus all meals (including Chianti wine!) will be 700,000 Italian Lira per person. For further information, please contact: Prof. Riccardo Basosi, Dept. of Chemistry, Univ. of Siena, Pian dei Mantellini, 44, 53100 Siena, Italy,TEL. 39/577 298040,FAX 39/577 280405 Prof. Claudio Luchinat,c/o Dept. of Chemistry,Univ. of Florence Via G.Capponi, 7, 50121 Florence, Italy, TEL. 39/55 2757563, FAX 39/55 2757555 Prof. Carlo A.Veracini, Dept. of Chemistry, Univ. of Pisa Via Risorgimento, 35, 56100 Pisa, Italy, TEL. 39/50 918266, FAX 39/50 918260 or the Program Chairman: Prof. Klaus Moebius, Dept. of Physics, Free Univ. of Berlin, Arnimallee 14 D-14195 Berlin, Germany, TEL. 49/30 8382770, FAX 49/30 8386046 ############################################################################# For the REGISTRATION FORM please contact Giacomo Parigi giacomo@risc1.lrm.fi.cnr.it ############################################################################# [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From EWING@jcvaxa.jcu.edu Tue May 2 10:09:41 1995 Date: Tue, 02 May 1995 10:08:57 -0500 (EST) From: "David W. Ewing (216) 397-4241" Subject: 95.05.31 ACS Central Regional Meeting To: chminf-l@iubvm.usc.indiana.edu Symposium on Chemical Information, ACS Regional Meeting, Akron OH May 31, 1995 David W. Ewing, Organizer See April 10 issue of C&E News for registration information**, or send your US mail address to Dave Ewing at ewing@jcvaxa.jcu.edu ** C&E News does not have the correct registration fees. They are: Advance On-site ACS member 65 80 Nonmember 80 80 Student 20 20 Retired 30 30 HS Teacher 30 30 One day 45 50 Session 1, WEDNESDAY MORNING 8:30-33. OhioLINK:A statewide virtual library. Thomas J. Sanville 9:30-34. Chemical information on the internet. Ann D. Bolek 9:50-Break 10:10-35.An overview of chemistry resources on the internet. Gary D. Wiggins 11:10-36.The University of Akron's departmental chemistry infor- mation system: breaking ground on the World Wide Web. William A. Daunch, Peter L. Rinaldi, Linda Lancki. Session 2, WEDNESDAY AFTERNOON 1:30-37. Electronic mail, electronic lists and computational chemistry list. Jan K. Labanowski, Charles F. Bender 2:30-38. CXF - the chemical exchange format. Joseph Mockus, Thomas D. Steckert 2:50-Break 3:20-39. META, P450 and polycyclic aromatic hydrocarbons. Jan M. Fleischer, Giles Klopman 3:50-40. Determining the binding constants of biologically active compounds to nucleic acids; a nonlinear regression approach. David E. Booth 3:50-41. The application of neural networks to chemical process control. James H. Hamburg, David E. Booth, Jay Weinroth 4:10-42. Using polynomial smoothing and data bounding for detec- tion of nuclear material diversions and losses. Paul Sebastian, David E. Booth, Michael Hu Abstracts are available upon request (send your US mail address to ewing@jcvaxa.jcu.edu). ************************************************************************** CALL FOR PAPERS Symposium on Industrial Applications of Quantum Chemistry 27th ACS Central Regional Meeting Akron, Ohio May 31 - June 2, 1995 Technical papers and poster presentations are invited on industrial or commercial applications of quantum mechanics to all areas of chemistry, including analytical, physical, inorganic, organic, solid state, polymer, physical, and biochemistry. The symposium will be held on Thursday, June 1 and the morning of Friday, June 2. Invited speakers include: Ernest R. Davidson, Indiana University David A. Dixon, DuPont Michel Dupuis, IBM Corporation John McKelvey, Eastman Kodak Nelson G. Rondon, The Dow Chemical Company Rick Ross, PPG Industries The meeting, which is hosted by the ACS Akron Section, will be held in the new convention facility, the J.S. Knight Center, located near the University of Akron. Send abstracts and three copies (original on ACS Abstract Form) by January 9, 1995, to: Anne M. Chaka Research Division The Lubrizol Corporation 29400 Lakeland Boulevard Wickliffe, Ohio 44092-2298 216-943-1200 x2027 chaka@lubrizol.com ****************************************************************************** P.S. One of the main goals of the symposium is to facilitate communication and exchange between industry and academia so that the latest theoretical techniques can be used to solve problems of commercial importance. For those in industry with little or no experience in quantum chemistry, an ACS short course on Quantum Mechanics will be held before the meeting on May 30th in Akron. The course is intended to serve as an introduction to basic molecular orbital theory and how it can be applied to chemical problems. Topics to be covered will include semiempirical and ab initio methods (Hartree-Fock and Density Functional Theory), basis sets, reaction mechanisms, transition state theory, spectroscopy, and thermodynamic properties. For more information about the short course, contact Anne Chaka. ****************************************************************************** *************** Call for Papers *************** CHEMICAL INFORMATION A symposium of the 27th Central Regional Meeting of the American Chemical Society, May 31, 1995, Akron, Ohio Invited speakers: Gary Wiggins, Head, Chemistry Library, (to date) Indiana University Jan Labanowski, Senior Supercomputer Specialist and Moderator, Computational Chemistry List, Ohio Supercomputer Center Tom Sanville, Executive Director, OhioLINK Oral (15 minutes) and poster papers are being solicited for this day long symposium on online chemical information. Submit abstracts by JANUARY 15 (in standard ACS form) to: Prof. Peter Rinaldi Department of Chemistry The University of Akron Akron, Ohio 44325-3601 For more information contact the symposium organizer, Dave Ewing: ewing@jcvaxa.jcu.edu or (216) 397-4241. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From mmadrid@gardel.psc.edu Tue Feb 7 16:20:00 1995 From: "Marcela Madrid" Date: Tue, 7 Feb 1995 16:19:50 -0500 Subject: 95.06.04 Nucleic Acid and Protein Sequence Analysis workshop To: chemistry@ccl.net NUCLEIC ACID AND PROTEIN SEQUENCE ANALYSIS WORKSHOP FOR BIOMEDICAL RESEARCHERS Pittsburgh, Pennsylvania June 4-9, 1995 Pittsburgh Supercomputing Center (PSC) is again offering a five-day workshop on "Nucleic Acid and Protein Sequence Analysis," June 4-9, 1995. It is funded by a grant from the National Center for Human Genome Research of the National Institutes of Health. The workshop will familiarize biomedical researchers with computational methods and provide practice in applying supercomputing resources to problems of concern in macromolecular sequence analysis. Emphasis will be on alignment of and pattern extraction from multiple sequences. Participants will gain practical experience on PSC's Cray C-90 and T3D in (1) comparing and aligning sequences, (2) identifying informative patterns in a set of sequences; and (3) using extracted informative patterns to identify related sequences. Researchers will also learn several approaches to database searching and multiple sequence alignment, how to use profile analysis effectively, and how to identify patterns in their sequences. Participants are encouraged to bring sequence analysis problems from their current research. Extensive documentation will be given at the outset on the PSC computing environment as well as on the specific programs to be employed in the workshop. No prior supercomputing experience is required. Workshop leaders are Dr. Gary Churchill, Cornell University, Dr. Michael Gribskov, San Diego Supercomputing Center, and Dr. Hugh Nicholas, PSC. A limited number of grants to cover travel and hotel accommodations are available for U.S. academic participants. ALL PARTICIPANTS ARE REQUIRED TO PAY A $135 REGISTRATION FEE, IN ADVANCE, UPON ACCEPTANCE INTO THE WORKSHOP. The deadline for submitting applications is April 17, 1995. Enrollment is The deadline for submitting applications is April 17, 1995. Enrollment is limited to 20 participants. Additional information about this workshop can be found in http://pscinfo.psc.edu/biomed/workshops95.html * * * * * PITTSBURGH SUPERCOMPUTING CENTER NUCLEIC ACID AND PROTEIN SEQUENCE ANALYSIS WORKSHOP FOR BIOMEDICAL RESEARCHERS June 4-9, 1995 APPLICATION Name: ________________________________________________________________ Affiliation: ________________________________________________________________ Address: ________________________________________________________________ (Business) ________________________________________________________________ ________________________________________________________________ (Home) ________________________________________________________________ Telephone: ____________________________ ______________________________ (Business) (Home) *Social Security Number: _______-_____-_______ Citizenship:___________________ Electronic Mail Address:_______________________________________________________ Status: ___Graduate ___Post-doctoral Fellow ___Faculty ___Other (specify) In order to attend the workshop, will you need funds for travel?___ lodging?___ Please indicate specifically any special housing, transportation or dietary arrangements you will need: __________________________________________ How did you learn about this workshop:_________________________________________ REQUIREMENTS: Applicants must submit a completed application form and a cover letter. The letter should describe, in one or two paragraphs, the sequence analysis problems encountered in your research, and how participating in the workshop will enhance this research. Please include a brief statement describing your level of experience with computers. Faculty members, staff and post-docs should provide a curriculum vita. Graduate students must have a letter of recommendation from a faculty member. If you have requested travel funds, please include the cost of roundtrip air fare from your home to Pittsburgh and indicate the amount of travel funds you will need. ALL PARTICIPANTS WILL BE REQUIRED TO PAY A $135 ADVANCE REGISTRATION FEE UPON ACCEPTANCE INTO THE WORKSHOP. Please return all application materials by APRIL 17, 1995 to: Biomedical Workshop Applications Committee Pittsburgh Supercomputing Center 4400 Fifth Avenue, Suite 230C Pittsburgh, PA 15213 Direct inquiries to: Nancy Blankenstein, blankens@psc.edu or 412/268-4960. *Disclosure of Social Security Number is voluntary. PSC does not discriminate on the basis of race, color, religion, sex, age, creed, national or ethnic origin, or handicap. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From evi@gopher.chem.wayne.edu Thu Feb 9 10:39:30 1995 Date: Thu, 9 Feb 1995 10:36:05 -0500 (EST) From: Evelyn Goldfield To: molecular-dynamics-news@mailbase.ac.uk, chemistry@ccl.net Subject: 95.06.05 Physics Computing - APS Div. Computnl Phys. PHYSICS COMPUTING '95 [for the latest info see http://aps.org] June 5-8 1995 Pittsburgh, Pennsylvania This conference will present some of the newest research results and developments in computational physics in a wide variety of subjects, including mini-symposia on lattice gauge theory, density functional methods, advances in computational materials science, computers in education, nonlinear dynamics and time series analysis. The conference is sponsored by the American Physical Society Division of Computational Physics. ABSTRACTS Abstracts are due by March 10, 1995. They can be mailed to APS Meetings Department/PC95 Abstracts One Physics Ellipse College Park, MD 20740-3844 or submitted electronically. For information on electronic abstracts, send email to abs-info@aps.org. Please include the word "info" in the text of your message. LOCATION The Westin William Penn, a national landmark, is located in the heart of downtown Pittsburgh within one block of notable restaurants, tourist attractions, shopping centers and sporting events. The Westin William Penn features 595 guest rooms, a business center, a fitness center, two restaurants and two lounges, and valet parking. All of which are accessible to the handicapped in accordance with the Americans with Disabilities Act. Each guest room features color television, radio, voice message service, alarm clock, hairdryers, and bath amenities. ACCOMMODATIONS The Westin William Penn 530 William Penn Place Pittsburgh, PA 15219 (412) 281-7100 Fax: (412) 553-5239 Single and Double Room Rates: $101.00/night One bedroom suite: $190/night Room Reservation DEADLINE: May 8, 1995 TRAVEL The Westin William Penn is only 25 minutes from the Pittsburgh International Airport, the hub airport facility for USAir. The Airport Limousine Bus Company provides transportation on a regular basis to and from the airport. The cost is $12.00 one way or $20.00 for a round trip. At the airport, follow signs to ground transportation. The shuttle schedule to the The Westin William Penn: Monday though Friday: Hourly 6:45 a.m. until 9:00 p.m. Saturday and Sunday: Hourly 7:10 a.m. until 11:40 p.m The hotel is a few blocks from the Pittsburgh bus and train stations. A taxi is suggested as the simplest way to find it from either. FOR FURTHER INFORMATION CONTACT... Lorilee Graul Pittsburgh Supercomputing Center 4400 Fifth Ave. Pittsburgh, PA 15213 graul@psc.edu 412-268-5131 or APS Meetings Department scanlan@aps.org 301-209-3288 (phone) 301-209-0866 (fax) CONFIRMED SPEAKERS Plenary speakers: Tomas Arias, MIT, Wavelet bases in the numerical solution of coupled non-linear partial differential equations and applied to the ab initio calculation of electronic structure Roberto Car, Lausanne David Landau, Georgia, Exploring Phase Transitions with Modern Monte Carlo Techniques Zaida Luthey-Schulten, NCSA, Protein structure prediction using optimized hamiltonians Gregory Mcrae, MIT, Quantum Mechanics, Chemical Plants, and the Environment Bruce Sherwood, Carnegie-Mellon, Using and developing educational software Junko Shigemitsu, Ohio State, Using Numerical Simulations to Probe the Standard Model of Particle Physics Steve White, Irvine, The Density Matrix Renormalization Group Gert Zumofen, ETH Zurich, Levy Statistics in Dynamical Systems and Related Phenomena MINI-SYMPOSIA Contributed talks are welcome. See above for information on submitting abstracts. Note the firm March 10 deadline. NONLINEAR DYNAMICS MINI-SYMPOSIUM Coordinator: Dawn Meridith, meridith@aretha.unh.edu Invited talks: Gert Zumofen, ETH Zurich, Levy Statistics in Dynamical Systems and Related Phenomena (plenary talk) Tim Sauer, George Mason University, Reliability of computed trajectories in chaotic simulations Kevin Short, University of New Hampshire, Computational issues in unmasking chaotic communications Emily Stone, Utah State University, Archetypical analysis of complex spatio-temporal data sets James Theiler, Los Alamos National Lab, Hypothesis testing in nonlinear time series using constrained-realization surrogate data MINI-SYMPOSIUM ON THE ROLE OF COMPUTATION IN THE UNDERGRADUATE PHYSICS CURRICULUM Coordinators: Harvey Gould (hgould@black.clarku.edu), Bob Ehrlich, and Michael Strayer Invited talks: Amy Bug, Swarthmore, chair Bruce Sherwood, Carnegie-Mellon, Using and developing educational software (plenary talk) Wolfgang Christian, Davidson College Jim Feagin, California State University, Fullerton John Risley, North Carolina State University Jan Tobochnik, Kalamazoo College LATTICE GAUGE THEORY MINI-SYMPOSIUM Coordinator: Claudio Rebbi, rebbi@pthind.bu.edu Invited talks: Junko Shigemitsu, Ohio State, Using Numerical Simulations to Probe the Standard Model of Particle Physics (plenary talk) Aida El-Khadra Steve Gottlieb Vittorio Lubicz Robert Mawhinney MINI-SYMPOSIA ON "DENSITY FUNCTIONAL METHODS" AND "ADVANCES IN COMPUTATIONAL MATERIALS SCIENCE" Coordinator: Barry Klein, klein@bethe.ucdavis.edu Physics Computing '95 program committee: Dan C. Barnes (Conference Chair) Michael Creutz (Program Chair) David Anderson Jay Boris Emily A. Carter Richard DeVore Gary Doolen Robert Ehrlich Roscoe Giles Evelyn Goldfield Harvey Gould Barry M. Klein Dawn C. Meredith John Negele Elaine Oran Sok Pantelides Karin M. Rabe Claudio Rebbi Peter Reynolds Ralph Roskies Michael R. Strayer Robert Swendsen [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From FOX@cmchem.chem.cmu.edu Fri Mar 10 07:56:20 1995 From: Date: Fri, 10 Mar 1995 7:55:36 -0500 (EST) To: chemistry@ccl.net CC: FOX@cmchem.chem.cmu.edu Message-Id: <950310075536.30e02bb2@cmchem.chem.cmu.edu> Subject: 95.06.06 Gaussian 94 workshop, Erlangen Germany INTRODUCTION TO GAUSSIAN 94: THEORY AND PRACTICE Date: June 6-9, 1995 Location: CCC Erlangen, Germany Cost: $250.00 U.S. Contact: Workshop coordinator at Gaussian, Inc. FAX: (412)279-2118 E-mail: info@gaussian.com The CCC is pleased to host "Introduction to Gaussian 94: Theory and Practice." This workshop will be presented on June 6-9, 1995 at the CCC at University of Erlangen. The workshop will cover the full range of methods available in the Gaussian 94 package with emphasis on new methods and features which make Gaussian applicable to an ever widening spectrum of questions. The workshop is structured to provide an introduction to electronic structure theory as well as a hands-on review for researchers active in the field. The workshop is open to researchers at all levels of academic, government and industrial research. Please contact the Gaussian, Inc. offices for an application and further details. Instructors: Dr. Michael J. Frisch Lorentzian, Inc. Prof. H. Bernard Schlegel Wayne State University Dr. Douglas J. Fox Gaussian, Inc. Prof. Paul Schleyer CCC Tentative Agenda Topics: Introduction to Electronic Structure Theory MCSCF Methods and Applications Geometry Optimization Techniques Electron Correlation Methods Density Functional Theory Methods Excited States via CI Singlets Thermochemistry via Model Chemistries Interpretation of Results and Molecular Properties Solvent Effects on Molecular Electronic Structure Gaussian Utilities [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@ccl.net Fri May 12 10:56:56 1995 From: "David W. Ewing (216) 397-4241" Subject: 95.06.07 Morley Symposium and Dinner, honoring Dr. Derek Davenport To: chminf-l@iubvm.ucs.indiana.edu, neomig@charles.polymer.uakron.edu, 1995 Morley Medal Program Cleveland Local Section of The American Chemical Society 1995 Morley Medalist: DR. DEREK ALFRED DAVENPORT Wednesday, June 7, 1995 Jardine Room Student Activities Center John Carroll University 1:20 Welcome Dr. Nick R. Baumgartner Dean of the College of Arts and Sciences SYMPOSIUM- "This side idolatry: A Tribute to Linus Pauling" 1:25 Opening Remarks Dr. James A. Walsh, Symposium Chairman 1:30 "Electronegativity From Avogadro to Pauling" Dr. William Jensen, Cincinnati 2:30 "Linus Pauling and Chemical Thought" Dr. Henry Bent, Pittsburgh 3:30 INTERMISSION 3:45 "Writing Pauling's Biography: A Twenty-Year Odyssey" Dr. Robert J. Paradowski, Rochester 4:45 MORLEY MEDAL ADDRESS "Letters to F.J.Allen: A Reflected Portrait of Linus Pauling" Dr. Derek A. Davenport, Purdue 6:00 Social Hour, Faculty Lounge, Administration Building 7:00 Dinner, Faculty Dining Room, Student Activities Center RESERVATIONS to : Lynn Moravcik (216) 586-5619 or ewing@jcvaxa.jcu.edu Deadline is noon, Friday, June 2; $18 ($8 for students) 8:00 Presentation of the Morley Medal Dr. Mark Cesa, Chairman, Cleveland Local Section 8:15 "Ars Longa, Bursa Brevis: Collecting on an Academic Salary" Dr. Derek A. Davenport, 1995 Morley Medalist For more information: Dr. David Ewing (216)397-4241 or ewing@jcvaxa.jcu.edu [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-chminf-l@IUBVM.UCS.INDIANA.EDU Fri Apr 14 14:06:14 1995 Date: Fri, 14 Apr 1995 13:45:12 -0400 From: "Ellen Mimnaugh en.mimnaugh, ext 2061, room 2137A" Subject: 95.06.11 STN USER MEETING, Montreal To: Multiple recipients of list CHMINF-L This message is being cross-posted to several listservs. Ou apologies if you see this several times. STN is hosting an all day user meeting for free in conjunction with the SLA Annual Conference in Montreal. Interested parties are encouraged to register at the number given below. It is not necessary to be registered for the SLA conference in order to participate. Please note that this is a preliminary schedule. We look forward to seeing many of you in Montreal. Please direct questions to the 800 number at the end of the list. Ellen ####################### Ellen Mimnaugh PHone: 800-848-6538 ext 2061 Chemical Abstracts Service Fax: 614/447-3713 P. O. Box 3012 Internet: emimnaugh@cas.org Columbus OH 43210 ####################### .sp 5 .c 1995 STN USER MEETING Montreal, Quebec at SLA Sunday, June 11, 1995 Preliminary Schedule .ce .nf 8:00-9:00 Registration/Breakfast Stop by the Registration area anytime between 8-9:00 to pick up your STN User Meeting Materials. Then start your day with a continental breakfast. 9:00-9:55 Opening Session Learn about the latest STN developments-- new databases, new system enhancements. A keynote address and meeting overview will be presented. 10:00-11:00 (concurrent sessions) STN Refresher: Familiar Features in a Favorite File This popular refresher session will provide tips on using recent CA file enhancements to retrieve relevant information, with a focus on the new CAplus file. Patent Searching on STN: Refresher Get an overview of the patent files available on STN. Learn the search capabilities available on STN for retreiving patent information. Tips From the Software Support Desk Talk to the CAS software experts whow staff the Help Desk and pick up tips for setting up and using STN Express software. 11:15-12:15 (concurrent) SCISEARCH on STN: Citation Searching Made Easy Learn about SCISEARCH content and how to use powerful STN search capabilities for citation searching and related record searching. See how SCISEARCH works with other STN databases. Patent Searching on STN: Focus on USPATFULL Get a detailed overview of this most recently added patent database. Learn how USPATFULL works with the other STN patent databases. Chemical Searching for the Non-chemist The head of the research department has just asked you for information on a chemical substance-- now what do you do? Attend this session to learn a general but powerful strategy that always works. 12:15-1:15 LUNCH 1:15-2:15 (concurrent) Pharmaceuticals: Taking The Drug From Formulation to Packaging You've discovered it; you've patented it. Now you need to manufacture and package your pharmaceutical product for the marketplace. Learn what STN databases will serve you best. Patent Searching on STN: Focus on Substance Searching in World Patents Index Learn about chemical substance indexing in the Derwent World Patent Index file and see how STN features and STN Express can be used to search for chemical substances in this file. User Round Table: Delivery of Search Results Discuss with CAS staff ways to improve the delivery of your search results on STN (e.g., hard copy, electronic, fax). 2:30-3:30 (concurrent) STN Images: Online, Onhand and in the Bag This session will highlight methods for retrieving, viewing, and capturing graphic images from STN databases, for use in other applications. Chemical Substance/Derwent Files (cont'd) See above. User Round Table: Mutltifile SDI Speak directly with CAS product development staff about the future direction of multifile SDI capability on STN. 3:30-4:00 Wrap-up Session Learn about the latest new products from CAS. Share your impressions of the sessions with the meeting organizers and your colleagues. Be sure to stay for the door prize drawings! ****************************The Help Desk******************************* Need some one-on-one search assistance? The Help Desk will be available throughout the day. Stop by our Help Desk area to resolve that strategy you've been thinking about. ************************************************************************ Although the User Meeting is FREE, seating is limited. You MUST pre-register by calling the workshop coordinator at 800-848-6538, ext. 3549, to ensure that you will get a seat. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemind-l@derwent.co.uk Thu Apr 13 09:53:34 1995 Date: Thu, 13 Apr 95 13:29 GMT Precedence: bulk From: waw22@xtrn.org (Wendy Warr) To: chemind-l@derwent.co.uk Subject: 95.06.12 2nd Int Wkshp Neural Nets and Genetic Algrthms Second International Workshop on Neural Networks and Genetic Algorithms applied to QSAR and Drug Design, Lyon, France, 12- 14 June, 1995. The objective of the workshop is to provide a forum to report the current findings on the use of Neural Networks and Genetic Algorithms in QSAR and Drug Design by promoting exchange of information and research ideas among scientists currently involved in the field. The workshop will include keynote lectures and invited presentations by international experts. A tutored course on the applications of NNs and GAs in SAR and QSAR studies will be organised on June 11, 1995. After a simple and concise presentation of NN and GA theory, basic applications will be treated step by step. Advantages and drawbacks of these approaches in QSAR and Drug Design will be clearly underlined. Information on software availability will also be given. Speakers include D. J. Livingstone (UK), J. Devillers (France), G.R. Marshall (USA), D.W. Elrod (USA), J. Gasteiger (Germany), M. Tusar and L. Tusar (Slovenia), V. Kvasnicka and J. Pospichal (Slovakia), D. Rogers (USA), G. Jones, P. Willett and R.C. Glen (UK). For queries about the workshop, the course or how to obtain the proceedings please contact: Dr. J. Devillers, CTIS, 21 rue de la Banniere (with grave accent on first "e"), 69003 Lyon, France. Fax: (33) 78 62 99 12 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@ccl.net Mon May 15 07:20:51 1995 Date: Mon, 15 May 1995 12:46:45 +0200 To: chemistry@ccl.net From: Daniel.Vercauteren@fundp.ac.be (Daniel Vercauteren) Subject: 95.06.12 Neural Networks courses in Namur (Belgium) The "Societe Royale de Chimie de Belgique" (Namur Section) and the "Laboratoire de Physico-Chimie Informatique des Facultes Universitaires Notre Dame de la Paix", Namur (Belgium) propose in the framework of the "Advanced Lectures in Computational Chemistry and Physics" of the Namur SCF Center a series of specialized lectures on: NEURAL NETWORKS FOR CHEMISTS By Jure Zupan Kemijski Institut, Ljubljana, Slovenija National Institute of Chemistry, Slovenia Monday, June 12th, 1995, 16h00-18h30 (including coffee break) Theoretical Background: error-back propagation, Kohonen, and counter-propagation. Application Possibilities: supervised and unsupervised learning, classifications and experimental design, models and inverse models, models and optimisations. Tuesday, June 13th, 1995, 16h00-18h30 (including coffee break) Chemical Applications Part I: spectroscopies (IR, UV, EDX spectra), property predictions (origin of olive oils, ageing of TiO2-based paints, mechanical properties of paint coatings), control of chemical processes (fault predictions, direct and inverse models for continuously stirred tank reactor - CSTR). Wednesday, June 14th, 1995, 16h00-18h30 (including coffee break) Chemical Applications Part II: reactivity of bonds, electrostatic potentials, secondary structure of proteins (moving window), etc. Ref.: J. Zupan & J. Gasteiger, Neural Networks for Chemists, VCH, Weinheim, Germany, 1993. Informations: Prof. D.P.Vercauteren, Dr. L. Leherte Laboratoire de Physico-Chimie Informatique Facultes Universitaires Notre-Dame de la Paix Rue de Bruxelles, 61 B-5000 NAMUR Tel.: +32-81-724534 -- FAX: +32-81-724530 e-mail: vercau,leherte@scf.fundp.ac.be Address of the Courses: Facultes Universitaires Notre-Dame de la Paix Auditorium CH1, rue J.Grafe, 2 B-5000 Namur, Belgium | Prof. Daniel P. Vercauteren | tel +32 (81) 72 45 34 | | Departement de Chimie | fax +32 (81) 72 45 30 | | F.U.N.D.P. | e-mail Daniel.Vercauteren@fundp.ac.be | | Rue de Bruxelles, 61 | | | B-5000 Namur Belgium | | [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@ccl.net Fri Mar 17 20:22:26 1995 From: jkl@ccl.net Date: Fri, 17 Mar 1995 16:28:04 -0800 Subject: 95.06.12 Elect.Conf. Trends in Org Chem. Electronic Conference on Trends In Organic Chemistry June 12-23, 1995 You are invited to participate in a unique event, the first electronic conference with organic chemistry as the main theme. This event follows the model of the very successful Electronic Computational Chemistry Conference, held exclusively on the Internet during November 1994. The deadline for submitting an abstract of a paper or poster is April 28, 1995. Papers will be accessed through the World-Wide Web and discussed using electronic mail. URL: http://www.ch.ic.ac.uk/ectoc/ [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@ccl.net Fri Mar 17 20:22:26 1995 From: "Wayne Huang" Date: Fri, 17 Mar 1995 16:28:04 -0800 Subject: 95.06.14 Wavefunction Inc. Computational Chemistry Workshop I am pleased to announce the upcoming spring quarter schedule for ... ------------------------------------ | COMPUTATIONAL CHEMISTRY WORKSHOP | ------------------------------------ Intensive 3-day workshops focus on the application of modern electronic structure methods to chemistry. Lectures will describe underlying theory, assess the performance of modern electronic structure methods, outline practical strategies for doing calculations, and illustrate results of applications to diverse chemical problems. Laboratories provide hands-on experience using a wide selection experiments, as well as ample time to explore your own chemistry. Visualization and animation will also be presented for both educational demonstration and research presentation. Here are the summary of workshop information: _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ _/ _/ _/ COMPUTATIONAL CHEMSITRY WORKSHOP _/ _/ _/ _/ Format: 3-day intensive workshop on electronic structure methods _/ _/ and applications, and hands-on molecular modeling _/ _/ laboratory on individual workstations. It will provide: _/ _/ _/ _/ o Concise summary of modern electronic structure methods _/ _/ o Assessment of range and performance of their applications_/ _/ o Hands-on experience in molecular modeling _/ _/ o Graphical Analysis of results _/ _/ o Visualization and animation of structures and reactions _/ _/ _/ _/ Schedule: March Workshop: March 29, 30, 31, 1995 (Full) _/ _/ April Workshop: April 26, 27, 28, 1995 _/ _/ May Workshop: May 22, 23, 1995 (Yorktown, NY) _/ _/ June Workshop: June 14, 15, 16, 1995 _/ _/ _/ _/ Instructors: Lecture Section - Prof. Warren J. Hehre _/ _/ Lab Section - Dr. Wayne Huang _/ _/ _/ _/ Location: Wavefunction, Inc. Irvine, California, USA _/ _/ _/ _/ Fee: $1000 (50% off for academics, $500), which includes course _/ _/ registration, three computational textbooks ("Practical _/ _/ strategy of electronic structure calculations", _/ _/ "Chemistry with Computation" and "Experiments in _/ _/ Computational Chemistry"), breakfasts and lunches. _/ _/ _/ _/ Information: Contact Wayne Huang for further information including _/ _/ detailed brochure and course curriculum. _/ _/ Tel: (714)955-2120 Fax: (714)955-2118 _/ _/ E-mail: workshop@wavefun.com _/ _/ http://wavefun.com _/ _/ _/ _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ +---------------------------------------------------------------------+ | Wayne Huang, Ph.D. | /--- ----\ /---/ ---\ ----- /---/ /| / | | Computational Chemist | \ / / / / / / / / / / | / | | Wavefunction, Inc. | \ /---/ /---/ /---/ / /---/ / | / | | huang@wavefun.com |---/ / / / / \ / / / / |/ | +---------------------------------------------------------------------+ | Wavefunction, Inc., 18401 Von Karman, Suite 370, Irvine, CA 92715 | | Telephone: (714)955-2120 Fax: (714)955-2118 | +---------------------------------------------------------------------+ [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From uscqfbfr@cesga.es Thu Oct 20 06:21:29 1994 From: Date: Thu, 20 Oct 94 11:19:26 +0100 To: chemistry-request@ccl.net Subject: 95.06.16 5th EUROPEAN SYMPOSIUM ON ORGANIC REACTIVITY &&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&& ESOR V 5th EUROPEAN SYMPOSIUM ON ORGANIC REACTIVITY &&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&& 16 - 21 July 1995 Santiago de Compostela, Spain. &&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&& ESOR V follows the European Symposia held in Paris (1987), Padova (1989), Goteborg (1991) and Newcastle upon Tyne (1993); and is meant to be a forum for chemists who are active in the field of organic reactivity and physical organic chemistry. The aim of the conference is to cover progress in experimental, computational and theoretical studies of organic reactivity, and will be designed to match the excellence of the previous symposia in the above mentioned series. The programme will include plenary lectures, three parallel sessions with their own keynote lectures, and contributed talks. Posters and oral contributions will form an integral part of the meeting. Two separate poster sessions are planned. The following persons have agreed to give Plenary Lectures: Prof. J.-L.M. Abboud (Instituto de Quimica Fisica Rocasolano, Madrid) Prof. C. Bernasconi (University of California, Santa Cruz) Prof. J. Bertran (Universitat Autonoma de Barcelona) Prof. F. Di Furia (Universita degli studi di Padova) Prof. U. Edlund (University of Umea) Prof. W.P. Jencks (Brandeis University) Prof. A.J. Kirby (Cambridge University) Prof. A.J. Kresge (University of Toronto) Prof. A. Pross (Ben-Gurion University of the Negev) Prof. C. Reichardt (Philipps-Universitat Marburg) Prof. J.-M. Saveant (Universite Denis Diderot, Paris 7) Prof. J.W. Verhoeven (Universiteit van Amsterdam) Further information. Those interested in receiving the First Circular please contact: Dr. J. Ramon Leis ESOR V Facultad de Quimica Departamento de Quimica Fisica Universidad de Santiago de Compostela 15706 Santiago de Compostela. Spain. E-mail: qfjrleis@usc.es [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From pey@a16pc1.dl.ac.uk Thu May 4 06:58:41 1995 From: Phillip Young Subject: 95.06.22 Quantum Mechanics of Large Systems To: chemistry@ccl.net Date: Thu, 4 May 1995 12:05:57 +0100 (GMT+0100) CCP1 Study Weekend Quantum Mechanics of Large Systems: Dynamics and Hybrid Methods Date: Dinner Thurs. 22 June to Lunch Sat. 24 June (The CCP1 meeting directly follows the meeting (organised by Dr. C. Thompson) on "Theoretical Calculations in Cancer Research: Progress and Prospects (18-21 Jun.), also in St. Andrews which may also be of interest). Application and Registration: Deadline 1 June 1995 Venue: The University of St. Andrews, Fife Scotland Scope of Meeting: Approximately every two years, the UK CCP1 (Colaborative Computational Project 1: Electronic Structure Methods) organises a "Study Weekend". These are very informal meetings (maximum 45 participants) that are organised around topics that may form the basis of future collaborative work in CCP1. The previous meeting (2 years ago) was organized on Density Functional Theory. The meeting this year in St. Andrews is focussed on methods for studying structure and dynamics that may be applicable to large molecules. Thus the scope of the meeting ranges from "direct dynamics" methods that might be applied at an ab-initio or semi-empirical level, through to hybrid methods that involve mixed QM/MM approaches to methods that involve parameterized potentials. Speaker Topic J. Evanseck (Miami) The Forces which Drive the Molecular Shuttle M. Field (Grenoble) Molecular Dynamics with Ab Initio Potentials J. Gao (Buffalo) Hybrid Methods T. Helgaker (Oslo) Direct Integration of ab initio Molecular Trajectories I. Hillier (Manchester) Use of Hybrid Methods to Model Condensed Phase Structure and Reactivity P. Lyme (Oxford) Hybrid Methods P. Sherwood (Daresbury) Hybrid Methods for the Study of Organometallic Reactivity A. Warshel (Los Angeles) Calculating Chemical Processes in Solution and Proteins I. Williams (Bath) Theoretical Modelling of Glycoside Hydrolysis Registration enquiries and application forms to be sent to Phil Young, Daresbury Laboratory, Daresbury, Warrington, WA4 4AD e-mail pey@dl.ac.uk phone +44-(0)1925-603657 fax +44-(0)1925-603634 Informal enquiries to Professor M. A. Robb, Chemistry Department, King's College, London, Strand, London WC2R 2LS e-mail m.a.robb@kcl.ac.uk phone +44-(0)171-873-2098 fax +44-(0)172-873-2810 ************************************************************************* CCP1 Study Weekend Quantum Mechanics of Large Systems: Dynamics and Hybrid Methods Registration Form NAME:____________________________________________ ADDRESS: ________________________________________ ________________________________________ ________________________________________ ________________________________________ TEL No: ___________________ FAX. No: ___________________ EMAIL: ___________________ Study Weekend Fee: GBP 130.00 (Includes accomdation, tea/coffee breaks, all meals and special conference dinner) (If any special dietary requirements, please indicate) _____________________________________________________ ************** I enclose a cheque for: GBP 130.00 (Please make cheques payable to DARESBURY LABORATORY) [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemind-l@derwent.co.uk Tue Apr 18 08:25:28 1995 Date: Tue, 18 Apr 95 12:34 GMT From: waw22@xtrn.org (Wendy Warr) To: Multiple recipients of list Subject: 95.06.25 CHEMICAL LEAD GENERATION IN DRUG DISCOVERY SOCIETY OF CHEMICAL INDUSTRY FINE CHEMICALS GROUP CHEMICAL LEAD GENERATION IN DRUG DISCOVERY A conference at Robinson College Cambridge, June 25 -27, 1995. Chemical leads from combinatorial organic synthesis Chemical leads from natural products Database searching Chemical leads from peptidomimetics De novo chemical lead design Registration fee 420 pounds (SCI members 363 pounds) Discount of 25 pounds before May 15. Details from Conference Department, SCI, 14/15 Belgrave Square, London SW1X 8PS, fax +44 171 823 1698 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From MMADRID@CPWSCA.PSC.EDU Tue Jan 10 09:53:35 1995 Date: Tue, 10 Jan 1995 9:53:29 -0500 (EST) From: MMADRID@B.PSC.EDU To: chemistry-request@ccl.net Subject: 95.06.25 PSCenter offering NMR workshop STRUCTURE DETERMINATION USING NMR Pittsburgh Supercomputing Center June 25-28, 1995 Pittsburgh Supercomputing Center (PSC) is offering biomedical researchers a Structure Determination Using NMR Workshop. The objective is to introduce participants to the different techniques for the elucidation of solution structures of biological macromolecules from nuclear magnetic resonance data. Topics will include: The worskhop will consist of lectures and extensive hands-on sessions. The programs AMBER, Mardigras and MidasPlus will be discussed. Hands-on sessions will be emphasized. Participants will be able to work on the examples provided or on their own experimental data. No prior supercomputing experience is necessary. Workshop leaders are: Dr. David Case, The Scripps Research Institute; Dr. Thomas James, University of California, San Francisco; Dr. Julie Newdoll, Computer Graphis Laboratory, University of California, San Francisco; and Dr. Uli Schmitz, University of California, San Francisco. This workshop is funded by a grant from the Biomedical Research Technology Program, National Center for Research Resources, National Institutes of Health. Travel, meals and hotel accommodations for researchers affilated with U.S. academic institutions are supported by this grant. Enrollment is limited to 20. An application form is included. Deadline for applications is: April 28, 1995. * * * * * * * * * * PITTSBURGH SUPERCOMPUTING CENTER BIOMEDICAL INITIATIVE COMPUTATIONAL X-RAY CRYSTALLOGRAPHY June 25-28, 1995 APPLICATION Name:________________________________________________________________________ Affiliation:_________________________________________________________________ Address:_____________________________________________________________________ (Business) _____________________________________________________________________________ ____________________________________________________________________________ (Home) ____________________________________________________________________________ Telephone: ____________________ ______________________ (Business) (Home) *Social Security Number: _______-_____-_______ Citizenship: ____________ Electronic Mail Address:____________________________________________________ Status: ___Graduate ___Post-doctoral Fellow ___Faculty ___Other (specify) Please indicate specifically any special housing, transportation or dietary arrangements you will need: _______________________________________________ How did you learn about this workshop? _____________________________________ REQUIREMENTS: Applicants must submit a completed application form and a cover letter. The letter should describe, in one or two paragraphs, your current research and how participating in the workshop will enhance this research. Please include a brief statement describing your level of experience with computers. Faculty members, staff and post-docs should provide a curriculum vita. Graduate students must have a letter of recommendation from a faculty member. Please return all application materials by APRIL 28, 1995 to: Biomedical Workshop Applications Committee Pittsburgh Supercomputing Center 4400 Fifth Avenue, Suite 230C Pittsburgh, PA 15213 Direct inquiries to: Nancy Blankenstein, blankens@psc.edu or 412/268-4960. *Disclosure of Social Security Number is voluntary. PSC does not discriminate on the basis of race, color, religion, sex, age, creed, national or ethnic origin, or handicap. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From amber-request@cgl.ucsf.EDU Tue May 16 10:39:29 1995 Date: Tue, 16 May 1995 09:44:43 -0400 To: gromos@igc.chem.ethz.ch, chemistry-request@ccl.net, From: jeanne@tc.cornell.edu (Jeanne C. Butler) Subject: 95.06.29 Molecular Graphics and Animation Workshop - Please Post MOLECULAR GRAPHICS AND ANIMATION WORKSHOP The Cornell Theory Center will hold a workshop June 29-July 1, 1995, focusing on the use of computer graphics in molecular and biological sciences. The workshop will cover the principles of molecular graphics using the IBM Visualization Data Explorer (DX) software in combination with a publicly available chemistry module suite (CM) that was written at CTC. In cooperation with the Division of Biological Sciences, participants will have access to a state-of-the-art interactive graphics workstation facility, complete with stereo-viewing equipment and hardware rendering. Although some previous UNIX and DX experience is desirable, the workshop will include an introduction to both. Participants are encouraged to bring their own data sets. Consulting staff will be available to assist researchers in their visualization projects. The first morning of the workshop will be held on the seventh floor (rm 708) of the Engineering and Theory Center Building on Hoy Road on the Cornell University campus in Ithaca, New York. The reception desk can be reached at (607) 254-8686 from 8:00 a.m. to 5:00 p.m. The remainder of the workshop will be held at Stimson Hall in the Laboratory of Computer Graphics (rm G04) and in the CTC Visualization facility (rm 653). Saturday morning will be open lab time for final video productions and virtual reality experiments. COVERED IN THE WORKSHOP: -theory and use of the basic molecular graphics constructs (CPK, stick models, ribbon representations, and molecular surfaces) -visualization of electrostatic fields, quantum mechanics, and dynamics -three-dimensional reconstructions from microscopy -advanced rendering (volumetric rendering, constructive solid geometry, and texture maps) -animation techniques using DX -virtual reality using the DX-to-CAVE module So that each participant will have access to a workstation, class size will be limited to ten. Short lectures and video presentations will be interspersed with generous periods of lab time. Participants will be provided with examples from a wide variety of research projects, which they can copy and modify to fit their own research problems. Also available will be CTC computing and data facilities, including a high-quality color printer and a growing virtual reality environment. HOTEL ACCOMMODATIONS: Attendees are responsible for their own hotel reservations and meals. Paid parking is available on campus, but walking or public transportation are recommended. -Best Western University Inn (<1 mile) East Hill Plaza Ithaca 607/272-6100 FAX: 607/272-1518 -Collegetown Motor Lodge (walking distance) 312 College Avenue Ithaca 607/273-3542 800/745-3542 -Sheraton Inn (<3miles) One Sheraton Drive Ithaca 607/257-2000 FAX: 607/257-3998 -Statler Hotel (1 block from Theory Center) Cornell University campus 607/257-2500 FAX: 607/257-6432 TO APPLY: Due to restricted space, registration for this workshop is limited. The completed application form, along with payment, must be received by Friday, June 9, 1995. Applications will be accepted after this date only if openings still remain. The workshop fee includes all workshop materials. Local researchers may charge the registration fee to the appropriate Cornell University account number. Applications that do not include payment cannot be accepted. Payment checks will be returned promptly to applicants not accepted due to over-enrollment. Notification will be mailed on June 12, 1995. PAYMENT SCALE, PAYABLE TO CORNELL UNIVERSITY: Academic participants: $70 Corporate Research Institute members: $250 Other corporate participants: $350 ------------REGISTRATION FORM------------------ This registration form and payment must be received by June 9, 1995. SEND TO: Jeanne Butler Cornell Theory Center 427 Engineering and Theory Center Building Ithaca, NY 14853-3801 (607) 254-8813 jeanne@tc.cornell.edu REGISTRATION FORM Name__ Institution__ Address__ City, State, Zip__ Telephone__ Fax__ Preferred electronic mail address__ Do you have a current CTC account: __no __yes; my userid is__ Do you have a pending allocation request: __no __yes Social Security #:____-_____-_____ to set up new supercomputer accounts. (Submission of social security numbers is voluntary and will not affect eligibility for access to CTC facilities. However, SSNs are an integral part of the National Science Foundation's information system and assist in managing the Supercomputer Centers program. SSN solicited under NSF Act of 1950, as amended.) Special needs (e.g., mobility impaired)__ Account number to charge (Cornell applicants only)__ Academic discipline (e.g., biological sciences, geosciences, chemical eng.)__ Status (check all that apply) Academic __Undergraduate __Graduate __Postdoctoral __Faculty __Smart Node Consultant/Advisor __Other: Corporate/Commercial __Research __Other: ETHNIC ORIGIN (OPTIONAL) __African American __Caucasian __Asian American __Hispanic American __Native American __Alaskan Native __Other: If possible, please list the various types and formats of data you are likely to bring to the workshop (optional). This will help ensure that we can read your data into the graphics programs. (e.g., molecular structures in Brookhaven Protein Databank format, or electron densities from Gaussian, or confocal microscope images from our own lab [can send sample] ). ___ If nonstandard format, please contact richard@tc.cornell.edu. *All trade names referred to are trademarks or registered trademarks of their respective companies. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@ccl.net Mon Mar 27 04:59:38 1995 Date: Mon, 27 Mar 1995 11:36:07 +0200 To: CHEMISTRY@ccl.net From: kupka@trilobyte.anet.cz (Karel Kupka) Subject: 95.07.03 Chemometrics Conference, Pardubice (CzR) C H E M O M E T R I C S Announcement and call for papers 5 DAYS CONFERENCE ON CHEMOMETRICS AND COMPUTATIONAL STATISTICS IN CHEMISTRY in Pardubice, Czech Republic 4th Chemometrics Conference to be held 3-7 July 1995 Congress Center, University of Pardubice CZECH REPUBLIC The conference will cover research and latest developments in computational statistics and data analysis in analytical, inorganic and organic chemistry, environmetrics, etc. It should stimulate communication between practitioners and researchers. A competition for the best under-PhD conribution (Czech Chemometrics Society Crystal Cup) is organized for young participants. TOPICS: 1. Univariate data analysis. Statistical inference. 2. Multivariate data analysis. Classification and pattern recognition. 3. Quality and process control, reference material testing, GLP, accreditation. 4. Calibration (linear and nonlinear) in quality testing. 5. Statistical models in chemical laboratory. Smoothing operations. 6. Regression model building and testing. 7. Sampling and experimental design. Time series. 8. Optimization in chemometrics. 9. Computer intensive methods in chemometrics. 10. New original software for chemometrics. 11. Education of chemometrics: tutorials, intensive courses, summer schools. 12. Miscelaneous topics related to chemometrics. Abstracts of papers (one or two pages 1 inch margins, A4, single spaced 10 point Times, Courier, Pica or Elite typeface, title in bold capitals) should be submitted to the Secretariat as soon as possible. Please send copies to the computational chemistry convenor as well. Further information on the Chemometrics 95 can be obtained from the CHEMOMETRICS' 95 Secretariat, TriloByte Statistical Group Prof. Milan Meloun, DrSc. Ing. Karel Kupka Department of Analytical Chemistry, U sokolovny 21 University of Pardubice, Pardubice nam. Cs. legii 565, OR 530 02 CZ-532 10 Pardubice, Czech Republic Czech Republic, tel.: +42.40.518592 Telephone: +42.40.582288, fax: +42.40.518592 Fax: +42.40.514530, kupka@trilobyte.anet.cz E-mail: meloun@hlb.upce.cz kupka@trilobyte.anet.cz [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From hancu@crim.ca Tue Nov 1 09:21:35 1994 Date: Mon, 31 Oct 1994 21:06:45 -0500 From: Marius Hancu Subject: 95.07.10 High Performance Computing Symposium'95 To: cjohnson@ccl.net *---------------------------------------------------* | | | High Performance Computing Symposium'95 (HPCS'95) | | | | July 10-12 1995, Montreal, Canada | | | | First Announcement and Call for Participation | | | *---------------------------------------------------* High performance computing is key to solving today's most challenging computational problems such as advanced numerical simulations, large-scale CFD, 3D animation, interactive imaging, large network optimization, complex drug design, genome analysis, massive data handling, complex commercial applications, etc. These applications require enormous computational power, massive memories and fast communication media using state-of-the-art technology. At the same time, the ever increasing complex hardware must be made usable through advanced software, including sophisticated but easy-to-use compilers and performance visualization tools. High Performance Computing Symposium'95 (HPCS'95) is inviting specialists from various fields involved in high performance computing to exchange their results, experiences and ideas. These include engineers, scientists and users of parallel computers, parallel computer developers/vendors and computer scientists. Technical paper sessions, panel discussions and a vendor exhibit will be organized in such a way as to promote synergy between the disciplines. This conference is being organized, this time, by the Centre de recherche informatique de Montreal (CRIM) under the sponsorship of Super*Can, the Canadian association for high performance computing and communication. It is the continuation of previously held Supercomputing Symposia that have taken place annually in Canada since 1987. In 1994, the conference was held in Toronto and in 1993 in Calgary. HPCS'95 will be held in Montreal, at the Queen Elizabeth Hotel, from July 10th to July 12th, 1995. TOPICS OF INTEREST Suitable topics for HPCS'95 include, but are not restricted to, the following: High-performance computing: systems and tools - heterogeneous/cluster computing (NOWs) - programming/execution models - compilers and tools - operating systems (parallel I/Os) High-performance communications: methods and applications - low-level communication libraries - ATM networks for high performance computing - parallel communication software - network simulation/optimization Numerical modeling and methods - computational fluid dynamics - computational chemistry and physics - weather/climate modeling and environmental studies - industrial numerical applications Parallel imaging and visualization - GIS - medical imaging - virtual reality/animation - solid modeling Parallel databases, non-numerical algorithms and applications - database languages and compilers - parallel AI - combinatorial optimization (genetics) - commercial applications (data mining) PROGRAM COMMITTEE F. Andre (Irisa - Rennes, France) M. Annaratone (Digital - Maynard, USA) C. Baru (IBM Toronto Labs - Toronto, Canada) L. Bauwens (U. of Calgary, Calgary, Canada) F. Bodin (Irisa - Rennes, France) U. Bruening (GMD - Berlin, Germany) B. Chaib-Draa (Laval U. - Quebec, Canada) T. Crainic (CRT - Montreal, Canada) M. Dayde (ENSEEIHT-IRIT - Toulouse, France) R. Duquette (IREQ - Varennes, Canada) P. Feautrier (U. de Versailles - Paris, France) M. Feeley (U. de Montreal - Montreal, Canada) D. Gannon (Indiana U. - Indiana, USA) G. R. Gao (McGill U. - Montreal, Canada) B. Goulard (U. de Montreal - Montreal, Canada) W. Habashi (Concordia U. and CERCA - Montreal, Canada) H. Hum (Concordia U. - Montreal, Canada) L. Mason (INRS - Montreal, Canada) S. Miguet (LIP - Lyon, France) R. Noumeir (ETS - Montreal, Canada) B. O'Farrell (IBM - Toronto, Canada) N. Paris (Hyperparallel - Paris, France) Y. Robert (LIP - Lyon, France) J.-F. Rotge (U. de Montreal - Montreal, Canada) Y. Savaria (E. Polytechnique - Montreal, Canada) A. Schaffer (Rice - Houston, USA) A. Singh (U. of Waterloo - Waterloo, Canada) A. Skorek (UQTR - Trois-Rivieres, Canada) S. Thomas (RPN - Dorval, Canada) B. Tourancheau (LIP - Lyon, France) G. Vezina (CRDV - Quebec, Canada) G. T. Vuong (HQ - Montreal, Canada) All the information related to the conference may be accessed via anonymous ftp at ftp.crim.ca, in the directory /apar/public/HPCS95, or on the World Wide Web at http://www.CRIM.CA:80/Domaines_Services/APAR/ which contains a link to the call for papers. HPCS'95 RESEARCH PAPERS Authors should submit three copies of their full paper by February 15th., 1995. Papers should not exceed 15 pages in length, single spaced, 12pt, including figures and references. Papers will be selected according to their scientific merit and the quality of their presentation. In particular, multi-disciplinary papers addressing several of the above-mentioned topics are encouraged. Papers must be sent to the following address: Dr. V. Van Dongen Centre de recherche informatique de Montreal 1801 McGill College Avenue, suite 800 H3A 2N4, Montreal, PQ, Canada e-mail: Vincent.Van_Dongen@crim.ca Tel: (514) 398-5404 Fax: (514) 398-1244 Important deadlines: - Paper submission due February 15th 1995. - Notification of acceptance by April 15th 1995. - Camera-ready papers due May 15th 1995. HPCS'95 FORUMS/ROUNDTABLES If you want an occasion for debating with your peers the issues of today's high-performance computing, this is the a great place to make a contribution. Some of the subjects we have in mind at this point in time: - technology transfer (from research to real world) - network-based applications - education However, if you feel like suggesting other areas of debate (and/or chairing a roundtable on a new subject) please feel free to suggest them, by February 15, 1995 to: Julian Lebensold Centre de recherche informatique de Montreal 1801 McGill College Avenue, suite 800 H3A 2N4, Montreal, PQ, Canada e-mail: Julian.Lebensold@crim.ca Tel: (514) 398-5406 Fax: (514) 398-1244 HPCS'95 INDUSTRIAL PRESENTATIONS This stream/track will allow the presentation of industrial applications, industrial success stories, reports on centers of industrial R & D, and related matters. Please send abstracts, by April 15th, 1995, to: Marius Hancu Centre de recherche informatique de Montreal 1801 McGill College Avenue, suite 800 H3A 2N4, Montreal, PQ, Canada e-mail: Marius.Hancu@crim.ca Tel: (514) 398-5561 Fax: (514) 398-1244 HPCS'95 VENDOR EXHIBITS AND PRESENTATIONS These paired activities will give manufacturers and vendors of products related to the topics of the symposium (hardware and software, supercomputers, networking and telecommunication products, educational software, etc.) the opportunity to explain and demonstrate their newest products. Topics of interest for presentations include, but are not limited to, descriptions, comparisons, and/or evaluations of existing commercial systems. Exhibits will permit vendors to display their products in an informal setting. Companies are encouraged to participate in both events. Please send an abstract of your presentation, by April 15th to: Marius Hancu Centre de recherche informatique de Montreal 1801 McGill College Avenue, suite 800 H3A 2N4, Montreal, PQ, Canada e-mail: Marius.Hancu@crim.ca Tel: (514) 398-5561 Fax: (514) 398-1244 IMPORTANT DATES February 15, 1995 Research papers due Forum suggestions due April 15, 1995 Notification of acceptance of research papers Industrial presentation abstracts due Vendor presentation abstracts due May 15, 1995 Camera-ready research papers due July 10, 1995 HPCS'95 ENJOYING THE SYMPOSIUM IN MONTREAL AND THE QUEEN ELIZABETH HOTEL Montreal, a multicultural metropolis of over 3 million, is at its peak excitement and flair during summer. Just before the symposium, the International Jazz festival fills the streets with over 100,000 people every night. The European and French flavor of this city are unmistakable, from the old buildings of the Vieux Port (Old Harbour), with over 300 years of history, to basilicas such as Notre Dame, Mary Queen of the World or St-Joseph's Oratory. Mont Royal (popularly known simply as the mountain) looks directly into the Saint Lawrence River. Throngs of people fill the Vieux port at this time of the year to watch the street performers day and night, to taste the great local food, or to enjoy the stroll through the maze of the old streets or along the river. The Queen Elizabeth Hotel, is centrally located, close to the hub of Montreal nightlife on Crescent St., to the popular promenade of St. Catherine St. or to the elegance of Sherbrooke St. Direct shuttle buses connect the hotel to the major airports of the city, Dorval and Mirabel. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@ccl.net Wed Jan 18 12:47:08 1995 Message-Id: <9501061717.AA16065@isadora.albany.edu> Date: Fri, 6 Jan 95 16:57:48 GMT To: chemistry@ccl.net From: cjr@bison.lif.icnet.uk (Chris Rawlings - BIU) Subject: 95.07.16 3rd Int.Conf. Intelligent Systems for Molec. Biol. Errors-To: ccl@ccl.net Precedence: bulk Status: R ***************** SECOND CALL FOR PAPERS ***************** The Third International Conference on Intelligent Systems for Molecular Biology July 16-19, 1995 Cambridge, UK. ======== PLEASE NOTE MINOR CHANGE TO SUBMISSION PROCEDURE ====== Organizing Committee Key Dates Christopher Rawlings, ICRF, UK Papers due: Feb 15, 1995. Dominic Clark, ICRF, UK Replies to authors: Mar 27, 1995. Russ Altman, Stanford U, USA Revised papers due: Apr 20, 1995. Lawrence Hunter, NLM, Bethesda, USA Thomas Lengauer, GMD-SCAI, Germany Shoshana Wodak, UCMB, ULB, Belgium Program Committee Yutaka Akiyama Kyoto University, Japan Stephen Altschul NCBI, USA Kiyoshi Asai Electrotechnical Laboratory, Japan Hans-Joachim Boehm BASF, Germany Soren Brunak Centre for Biological Sequence Analysis, Denmark Bruce Buchanan University of Pittsburgh, USA Christian Burks Los Alamos National Laboratory, USA Andreas Dress University of Bielefeld, Germany Jacquelyn Fetrow University at Albany, USA John Fox Imperial Cancer Research Fund, UK Bob Futrelle Northeastern University, USA Janice Glasgow Queens University, Canada Michael Gribskov San Diego Supercomputer Centre, USA David Haussler University of California Santa Cruz, USA Peter Karp SRI International, USA Toni Kazic Washington University, St Louis, USA Alan Lapedes Los Alamos National Laboratory, USA Rick Lathrop Massachusetts Institute of Technology, USA Michael Mavrovouniotis Northwestern University, USA Marcie McClure University of Nevada, Las Vegas, USA Satoru Miyano Kyushu University, Japan Richard Mott Imperial Cancer Research Fund Art Olson Scripps Institute, USA Rebecca Parsons University of Central Florida, USA Francois Rechenmann INRIA, France Otto Ritter German Cancer Centre, Germany Burkhard Rost EMBL, Germany Jean Sallantin CNRS, France Chris Sander European Bioinformatics Institute, UK David Searls University of Pennsylvania, USA Jude Shavlik University of Wisconsin, USA Mike Sternberg Imperial Cancer Research Fund, UK Gary Stormo University of Colorado, USA Willie Taylor National Institute for Medical Research, UK Ed Uberbacher Oak Ridge National Laboratory, USA Teresa Webster Stanford University, USA ***************** CALL FOR PAPERS ***************** The Third International Conference on Intelligent Systems for Molecular Biology (ISMB-95) will take place at Robinson College, Cambridge, England during July 16-19th, 1995. The ISMB conference is intended to bring together scientists who are addressing problems in molecular biology using advanced computational methods including data modelling, machine learning, artificial intelligence, cognitive science, robotics, combinatorial/stochastic optimization, adaptive computing, string & graph algorithms, linguistic methods and parallel computer technologies. The scope extends to any computational method or system supporting a biological task that is algorithmically, cognitively or conceptually challenging, involves a synthesis of heterogeneous information, or in some other way exhibits the emergent properties of an "intelligent system." In general these methods will have been validated on real data sets or have clear practical applications. The four-day conference will feature introductory and advanced tutorials (on July 16th), and presentations of original refereed papers, posters and invited talks (on July 17th-19th). Paper submissions will be accepted for review with the understanding that the same work has not been published elsewhere. Papers should be single-spaced, 12 point type, 12 pages maximum including title, abstract, figures, tables, and bibliography with titles. The first page should include the full postal address, electronic mailing address, telephone and FAX number of each author. Also, please list five to ten keywords describing the methods, concepts and problems discussed in the paper. State whether you wish the paper to be considered for oral presentation only, poster presentation only or for either presentation format. SUBMISSION PROCEDURE A. Six printed copies of each paper should be submitted to the following address: ISMB'95, c/o Dr. Christopher Rawlings, Biomedical Informatics Unit, 61, Lincoln's Inn Fields, London, WC2A 3PX UK *AND* B. Send email to ismb95@biu.icnet.uk including the following information: TITLE, LIST OF AUTHORS, KEYWORDS, ABSTRACT For primary author*: NAME, AFFILIATION, E-MAIL ADDRESS, FULL POSTAL ADDRESS For other authors : NAME, AFFILIATION, E-MAIL ADDRESS *or other author responsible for correspondence FURTHER INFORMATION For more information concerning the conference, tutorial submissions and travel fellowships see the ISMB'95 World Wide Web page. WWW : ftp://ftp.icnet.uk/icrf-public/ismb/ismb95.html email: ismb95@biu.icnet.uk Fax : +44 (0) 171 269 3067 ***************** END OF CALL FOR PAPERS ***************** [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From srheller@probe.nalusda.gov Thu Jan 12 11:38:10 1995 Date: Thu, 12 Jan 1995 11:30:50 -0500 (EST) From: Steve Heller Subject: 95.07.17 11th Int.Conf.Computer in Chem.Res. and Educ. To: chemistry@ccl.net XIth INTERNATIONAL CONFERENCE ON COMPUTERS IN CHEMICAL RESEARCH AND EDUCATION The XIth ICCCRE will be held in Paris (France), at Cite Internationale Universitaire, between the 17th and 21st of July 1995. The topic selected for emphasis are: Chemical Information Technology Chemical databases: Data, Information and Knowledge Computer-assisted Structural Elucidation and Spectral Simulation Recent advances in Chemometrics Modelling and Molecular Graphics Drug design and QSAR Synthesis Design, Reaction Prediction Computer in Chemical Education The conference will have invited and contributed speakers. A poster session is also planned. If you would like further information or would like to submit an abstract for a contribution in one of the above sessions then please contact Prof. J.P. Doucet or Prof. A. Panaye at : Institut de Toplogie et de Dynamique des Systmes University Paris 7- Denis Diderot 1 rue Guy de la Brosse - 75005 Paris - France e-mail doucet@jupiter.itodys.jussieu.fr Fax: 33 1 44 27 68 14 or 33 1 44 27 60 53 Tel: 33 1 44 27 44 12 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From C867BUC%SEMOVM.BITNET@phem3.acs.ohio-state.edu Sun Oct 16 09:42:48 1994 Date: Sun, 16 Oct 1994 08:42:19 -0600 (CST) From: "Anthony J. Duben" Subject: 95.07.24 Summer Computer Simulation Conference To: chemistry@ccl.net Announcement and Call for Papers 1995 Summer Computer Simulation Conference July 24-26, 1995 Westin Hotel Ottawa, Ontario, Canada "Enhancing Innovation and Competitiveness through Simulation" You are cordially invited to participate in the 1995 Summer Computer Simulation Conference. SCSC '95 will feature contributions in all aspects of simulation and modelling relating to discrete, continuous and combined systems. Sessions will be organized to discuss current modelling and simulation practice, innovative approaches, and research results. SCSC '95 Areas of Interest Include: Computational Intelligence (Neural Nets, Genetic Algorithms, and Fuzzy Systems) Distributed and Parallel Simulation Object-Oriented Simulation Optimization and Simulation Verification and Validation Visualization and Virtual Reality Aerospace Applications Distributed Interactive Simulation Embedded Systems Energy Resources Environmental Simulation Manufacturing/CCAD/CAM/CAE/CIM Marine and Undersea Applications Physical and Chemical Applications Accepted papers of the registered participants will be published in their entirety in the Proceedings. Only papers which have not been published elsewhere should be submitted. Initial screening of submissions will be done using ABSTRACTS, not full papers. You may send a full paper if you wish. How to submit abstracts: a. send one copy to SCS (SCSC '95) 4838 Ronson Court, Suite L San Diego CA 92111-1810 and another copy to Dr. T.I. Oren, Program Chair SCSC '95 Computer Science Department University of Ottawa 150 Louis Pasteur pri. Ottawa, Ontario K1N 6N5 CANADA oren@csi.uottawa.ca - or - b. send two (2) copies of the abstract (or paper) (particularly if the submission is in scientific and engineering applications) to Dr. Anthony J. Duben Associate Dean, College of Science and Technology Mail Stop 6000 Southeast Missouri State Univ. 1 University Plaza Cape Girardeau MO 63701-4799 c867buc@semovm.semo.edu deadlines: Nov. 15, 1994 Abstracts Jan. 15, 1995 Notice of Acceptance Mar. 30, 1995 Camera-Ready Manuscripts [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From mmadrid@gardel.psc.edu Mon Jan 30 12:04:43 1995 From: "Marcela Madrid" Date: Mon, 30 Jan 1995 12:04:31 -0500 To: chemistry@ccl.net Subject: 95.07.25 NMR structure determination at PSC STRUCTURE DETERMINATION FROM NMR Pittsburgh Supercomputing Center June 25-28, 1995 Pittsburgh Supercomputing Center (PSC) is offering biomedical researchers a "Structure Determination From NMR" Workshop. The objective is to introduce participants to the different techniques for the elucidation of solution structures of biological macromolecules from nuclear magnetic resonance data. The workshop is free to academic participants. The worskhop will consist of lectures and extensive hands-on sessions. The programs AMBER, Mardigras and MidasPlus will be discussed. Hands-on sessions will be emphasized. Participants will be able to work on the examples provided or on their own experimental data. No prior supercomputing experience is necessary. Workshop leaders are: Dr. David Case, The Scripps Research Institute; and Drs Thomas James, Julie Newdoll and Uli Schmitz, University of California, San Francisco. This workshop is funded by a grant from the Biomedical Research Technology Program, National Center for Research Resources, National Institutes of Health. Travel, meals and hotel accommodations for researchers affilated with U.S. academic institutions are supported by this grant. Enrollment is limited to 20. An application form is included. Deadline for applications is: April 28, 1995. * * * * * * * * * * PITTSBURGH SUPERCOMPUTING CENTER BIOMEDICAL INITIATIVE STRUCTURE DETERMINATION USING NMR June 25-28, 1995 APPLICATION Name:________________________________________________________________________ Affiliation:_________________________________________________________________ Address:_____________________________________________________________________ (Business) _____________________________________________________________________________ ____________________________________________________________________________ (Home) ____________________________________________________________________________ Telephone: ____________________ ______________________ (Business) (Home) *Social Security Number: _______-_____-_______ Citizenship: ____________ Electronic Mail Address:____________________________________________________ Status: ___Graduate ___Post-doctoral Fellow ___Faculty ___Other (specify) Please indicate specifically any special housing, transportation or dietary arrangements you will need: _______________________________________________ How did you learn about this workshop? _____________________________________ REQUIREMENTS: Applicants must submit a completed application form and a cover letter. The letter should describe, in one or two paragraphs, your current research and how participating in the workshop will enhance this research. Please include a brief statement describing your level of experience with computers. Faculty members, staff and post-docs should provide a curriculum vita. Graduate students must have a letter of recommendation from a faculty member. Please return all application materials by APRIL 28, 1995 to: Biomedical Workshop Applications Committee Pittsburgh Supercomputing Center 4400 Fifth Avenue, Suite 230C Pittsburgh, PA 15213 Direct inquiries to: Nancy Blankenstein, blankens@psc.edu or 412/268-4960. *Disclosure of Social Security Number is voluntary. PSC does not discriminate on the basis of race, color, religion, sex, age, creed, national or ethnic origin, or handicap. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][[][] From COYY@UNB.CA Tue Feb 21 09:07:38 1995 Date: Tue, 21 Feb 95 10:05:55 -0400 From: COREY To: Subject: 95.08.06 Canadian Symposium on Theoretical Chemistry 12th Canadian Symposium on Theoretical Chemistry 12ieme Symposium Canadien sur la Chimie Theorique Fredericton, 6-11 August 1995 Co-chairmen: William J. Meath and Ajit J. Thakkar The 12th Canadian Symposium on Theoretical Chemistry will be held August 6-11, 1995 at the Wu Conference Centre, University of New Brunswick, Fredericton, NB, under the co-chairmanship of William J. Meath (University of Western Ontario) and Ajit J. Thakkar (University of New Brunswick). The program will include invited papers and contributed posters in all areas of theoretical chemistry. The topics selected for emphasis are: * Structure, properties and dynamics of weakly interacting systems * Condensed phases from clusters to solids and from dynamics to bulk properties * Laser-molecule interactions: dynamics to spectroscopy * Kinetics and reaction dynamics * Molecular properties * Surfaces and interfaces * Materials design * Computer simulation and statistical mechanics * Quantum chemistry: methods and applications * Novel computational and mathematical techniques * Biochemical systems Invited Speakers Invited Speakers Session chairs J.M. Andre (Belgium) J.N. Murrell (England) R.J. Boyd A.D. Bandrauk (Canada) J. Oddershede (Denmark) T. Carrington, Jr. R.J. Bartlett (U.S.A.) S.D. Peyerimhoff (Germany) R.S. Dumont D.M. Bishop (Canada) P. Pyykko (Finland) I.P. Hamilton P. Botschwina (Germany) H.A. Rabitz (U.S.A.) W.G. Laidlaw P.W. Brumer (Canada) M.A. Ratner (U.S.A.) T.T. Nguyen-Dang D. Ceperley (U.S.A.) A. Rauk (Canada) J. Paldus E.R. Davidson (U.S.A.) S.A. Rice (U.S.A.) G.N. Patey C.E. Dykstra (U.S.A.) D.R. Salahub (Canada) R.A. Poirier J.T. Hynes (U.S.A.) P. Saxe (U.S.A.) S.M. Rothstein B. Jeziorski (Poland) H.A. Scheraga (U.S.A.) B.C. Sanctuary W.L. Jorgensen (U.S.A.) K.C. Showalter (U.S.A.) V.H. Smith, Jr. R.E. Kapral (Canada) J. Simons (U.S.A.) S.G. Whittington H.J. Kreuzer (Canada) D.W. Sumners (U.S.A.) J.S. Wright R.J. LeRoy (Canada) D.G. Truhlar (U.S.A.) M.C. Zerner W. Meyer (Germany) D.M. Wardlaw (Canada) T. Ziegler P.G. Mezey (Canada) K.B. Whaley (U.S.A.) W.H. Miller (U.S.A.) W. Yang (U.S.A.) D.J. Moore (Switzerland) Contributed papers are welcome in all areas of theoretical chemistry. All contributed papers will be given in poster format. For registration forms, contact the Conference Secretary, 12th CSTC, Department of Chemistry, University of New Brunswick, Fredericton, NB E3B 6E2, Canada. Fax: 506-453-4981. Internet: coyy@unb.ca [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][[][] From PEARLMAN@VAX.PHR.UTEXAS.EDU Wed Feb 1 18:32:58 1995 Date: Wed, 1 Feb 1995 17:32:54 -0600 (CST) From: PEARLMAN@VAX.PHR.UTEXAS.EDU Subject: 95.08.06 Gordon Research Conference on QSARs To: CHEMISTRY@ccl.net Greetings! I am writing to encourage (and facilitate) your participation in the 1995 Gordon Research Conference on Quantitative Structure-Activity Relationships which will be held in Tilton, New Hampshire (USA) between the evening of Sunday, August 6th and noon on Friday, August 11th. I have appended an abbreviated indication of the stimulating program which was organized by our Vice-Chairman, Dr. Herschel Weintraub. A more complete listing and a copy of the GRC Application Form will be published in the first February issue of _Science_. This year, for the first time, the GRC is also accepting Applications via e-mail. For your convenience, I have also appended a copy of the electronic version of the GRC Application Form. If you wish to apply via e-mail, please send a *neatly excised* copy of the appended form to: sandie@grcmail.grc.uri.edu (NOT TO ME!). Please note that both the Application Form and the abbreviated Program indicate that poster presentations by GRC attendees are encouraged. If you wish to present a poster, please be CERTAIN to append an abstract to your Application Form. Your abstract will be posted on the (4 ft by 8 ft, vertically oriented) poster-board which will be reserved in your name. This year, the standard "Fixed Fee" is $510 which includes not only the Conference registration but room (double-occupancy) and board as well. Chartered bus transportation between Boston's Logan Airport and the Conference site will be available for approximately $35 (round trip). I look forward to greeting old friends and making new friends in Tilton this summer. I hope to see you there. Sincerely, Bob Pearlman QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS (QSAR) Tilton School Tilton, NH 6 August - 11 August R. S. Pearlman, Chairman H. J. R. Weintraub, Vice-Chairman (and Program Organizer) Monday, August 7, 1994 -------------------------------------------------------------- Morning: Combinatorial Chemistry, Diversity & 3D Databases Session Chair: Y. Martin Speakers: M. Ross, J. Blaney, P. Johnson -------------------------------------------------------------- Afternoon: Combinatorial Chemistry, Diversity & 3D Databases Poster Session Chair: O. Raevsky -------------------------------------------------------------- Evening: Combinatorial Chemistry, Diversity & 3D Databases Session Chair: S. Barcza Speakers: O. Guner, D. Patterson -------------------------------------------------------------- Tuesday, August 8, 1994 -------------------------------------------------------------- Morning: Recent Applications of Traditional QSAR Session Chair: G. Famini Speakers: M. Abraham, M. Charton, P. Magee -------------------------------------------------------------- Afternoon: General Poster Session Poster Session Chair: P. Seybold -------------------------------------------------------------- Evening: Toxicity Prediction Session Chair: S. DeVito Speakers: J. Dearden, V. Gombar -------------------------------------------------------------- Wednesday, August 9, 1994 -------------------------------------------------------------- Morning: Successful Applications in Structure-Based Design Session Chair: G. Marshall Speakers: H. Moereels, K. Holloway, R. Wade -------------------------------------------------------------- Afternoon: QSAR Techniques for Structure-Based Design Poster Session Chair: C. Selassie -------------------------------------------------------------- Evening: Successful Applications in Structure-Based Design Session Chair: A. Hagler Speakers: T. Oprea, P. Goodford -------------------------------------------------------------- Thursday, August 10, 1994 -------------------------------------------------------------- Morning: Variable Selection Session Chair: S. Clementi Speakers: H. Kubinyi, J. Frazer, B. Bush -------------------------------------------------------------- Afternoon: General Poster Session Poster Session Chair: L. Hall -------------------------------------------------------------- Evening: "Nuts and Bolts" Session on the Use of Techniques Session Chair: L. Balbes Group Discussion -------------------------------------------------------------- Friday, August 11, 1994 -------------------------------------------------------------- Morning: New Technologies Session Chair: J. Wikel Speakers: G. Kellogg, D. Rogers, G. Maggiora ********* ===================== GRC Application Form ========================= >Please e-mail this application to: sandie@grcmail.grc.uri.edu > >Applications are required of all individuals participating in a Conference. >This applies to the Chair, Co-Chairs, Vice Chair, Discussion Leaders, >Speakers, Poster Presenters, and Conferees. > >DEADLINE FOR RECEIPT OF APPLICATIONS IS 6 WEEKS PRIOR TO THE CONFERENCE >----------------------------------------------------------------------- >CONFERENCE LOCATION: Tilton School, Tilton, NH >CONFERENCE NAME: Quantitative Structure-Activity Relationships (QSARs) >CONFERENCE DATE: August 6 - 11 > >NAME: >ORGANIZATION: >BUSINESS ADDRESS: >CITY: >STATE: >COUNTRY: >ZIP CODE: >PHONE: >FAX: >E-MAIL: >----------------------------------------------------------------------- >ACCOMMODATIONS FOR APPLICANT:___ > GUEST(S):___ > CHILDREN:___ >----------------------------------------------------------------------- >I work in ACADEMIC INSTITUTION:___ If predominantly undergraduate, >please check here:___ > GOVERNMENT AGENCY:___ > INDUSTRIAL CORPORATION:___ >----------------------------------------------------------------------- >Please check: CHAIR:___ > VICE CHAIR:___ > DISCUSSION LEADER:___ > SPEAKER:___ > POSTER PRESENTER:___ > ATTENDEE:___ >----------------------------------------------------------------------- >Previous conferences attended > NONE:___ > 1-5:___ > 6-10:___ > 10+:___ >----------------------------------------------------------------------- >Your Position? GRADUATE STUDENT:___ > POSTDOC:___ > RESEARCH SCIENTIST:___ > PROFESSOR:___ > RESEARCH DIRECTOR:___ > PROGRAM MANAGER:___ > OTHER:___ >----------------------------------------------------------------------- >Are you personally involved in research activities in the subject area of >the conference? (Y/N):___ > >How many papers have you published during the past three years in the >subject area of the conference?:___ >----------------------------------------------------------------------- >You are invited to submit an abstract for a poster presentation at the >Conference. Many Chairs find abstracts very useful in making decisions >concerning admissions to their Conferences. Applications are referred to >the Conference Chair in accordance with the established regulations. >Following the Chair's acceptance, the registration card will be sent to >you. Please complete and return it immediately with payment of FIXED FEE. >----------------------------------------------------------------------- >GORDON RESEARCH CONFERENCES ADMITS SCIENTIFICALLY-QUALIFIED CONFEREES OF >ALL SEX, RACE, RELIGION, AGE, COLOR, AND NATIONAL ORIGIN. >----------------------------------------------------------------------- >Indicate your particular activities which justify favorable consideration >of you as a participant in and contributor to this Conference. (Not >required of speakers and session chairs.) > > > > > > > > >----------------------------------------------------------------------- >The recording of lectures by tapes, etc. and the photography of slide >material are prohibited. Printed reference to Gordon Research Conference >papers and discussion is not permittted. Authors are requested to omit >references to the Conferences in any publication. Guests are not permitted >to attend the conference lectures and discussion sessions. > >Each member of the Conference agrees to these regulations when registration >is accepted. ************* Remember, return your application to the GRC --- NOT TO ME! Hope to see you in August. --- Bob Pearlman [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@ccl.net Mon May 1 20:53:39 1995 Date: Mon, 01 May 1995 16:59:41 -0700 (PDT) From: d3e129@cagle.pnl.gov (Ricky A. Kendall) Subject: 95.08.13 High Performance Computational Chemistry Workshop To: jkl@ccl.net High Performance Computational Chemistry Workshop August 13-16, 1995 Pleasanton Hilton 7050 Johnson Drive Pleasanton, CA 94588 Pacific Northwest Laboratory, The National Institutes of Health, and the National Energy Research Supercomputer Center are sponsoring a High Performance Computational Chemistry Workshop in early August 1995. The workshop will be a forum for parallel computational chemistry researchers to present and discuss their current research efforts, algorithms and scientific applications that target high performance parallel supercomputers. The goals of the workshop are to present state-of-the-art developments and applications on parallel supercomputers. There will be a mixture of invited and contributed talks and poster presentations. A preliminary speaker list will be provided prior to the meeting. Sponsors: Environmental Molecular Sciences Laboratory Pacific Northwest Laboratory Richland, Washington Division of Computer Research and Technology (DCRT) Molecular Graphics and Simulation Laboratory and Computer Systems Laboratory National Institutes of Health Bethesda, Maryland National Energy Research Supercomputer Center Lawrence Livermore National Laboratory Livermore, California Contact Persons: Dr. Ricky A. Kendall MSIN K1-90 Environmental Molecular Sciences Laboratory Pacific Northwest Laboratory Richland, WA 99352-0999 FAX: 509-375-6631 Phone: 509-375-2602 Email: ra_kendall@pnl.gov Dr. Robert J. Harrison MSIN K1-90 Environmental Molecular Sciences Laboratory Pacific Northwest Laboratory Richland, WA 99352-0999 FAX: 509-375-6631 Phone: 509-375-2037 Email: rj_harrison@pnl.gov Dr. Jeffrey A. Nichols MSIN K1-96 Environmental Molecular Sciences Laboratory Pacific Northwest Laboratory Richland, WA 99352-0999 FAX: 509-375-6631 Phone: 509-372-4569 Email: ja_nichols@pnl.gov Dr. Bernard R. Brooks NIH/DCRT, MGSL Bldg. 12A, Rm 2007 9000 Rockville Pike Bethesda, MD 20892 email: brbrooks@helix.nih.gov Ms. Tammy S. Welcome L-561 National Energy Research Supercomputer Center Lawrence Livermore National Laboratory Livermore, CA 94550 Email: tsw@nersc.gov Conference Administrator: Rebecca R. Wattenburger MSIN K1-96 Environmental Molecular Sciences Laboratory Pacific Northwest Laboratory Richland, WA 99352-0999 FAX: 509-375-6631 Phone: 509-372-4681 Email: rr_wattenburger@pnl.gov Organizing Committee: Advisory Committee: Bernard R. Brooks, NIH Thom H. Dunning, Jr. Robert A. Eades, PNL Ray A. Bair Robert J. Harrison, PNL David A. Dixon Ricky A. Kendall, PNL Michel Dupuis Jeffrey A. Nichols, PNL Bruce C. Garrett C. William McCurdy, NERSC Martyn F. Guest Rebecca R. Wattenburger, PNL -------------------------------------------------------------------------------- HPCC Workshop Registration Form & Payment Due by July 15, 1995 Please print or type: Full Name: _____________________ __________ ___________________ First Middle Last Business Address:_______________________________________________________________ ________________________________________________________________________________ City:___________________________________ State:______________ Zip:_____________ Country:________________________________ Daytime Phone: ( )_________________ FAX: ( )___________________________ Email Address:__________________________________________________________________ REGISTRATION FEE: $100.00 Type of Presentation: Poster _______ Oral ________ Title of Presentation:__________________________________________________________ ________________________________________________________________________________ ________________________________________________________________________________ Arrival Date: _________________ Departure Date: _________________ Please fill in this form and mail, email, or Fax to: HPCC Workshop R. R. Wattenburger Environmental Molecular Sciences Laboratory Pacific Northwest Laboratory PO Box 999 MSIN K1-96 Richland, WA 99352-0999 Fax: 509-375-6631 Phone: 509-372-4681 Email: rr_wattenburger@pnl.gov Abstracts: Camera Ready Abstracts are due July 7th, 1995 at the above address. The abstracts should be one or two pages that clearly describe the presentation and the presenting author's name should be underlined. Workshop Proceedings: To provide participants with workshop proceedings, black and white copies of the presentation will be needed. Postscript files can be sent electronically to ra_kendall@pnl.gov, or please bring these copies to the workshop so we may compile the proceedings in a timely fashion. ----------------------------------------------------------------------------------------- Hotel Reservation Form: Due by July 15, 1995 High Performance Computational Chemistry Workshop August 13-16, 1995 Pleasanton Hilton 7050 Johnson Drive Pleasanton, CA 94588 Phone: (510) 463-8000 Fax: (510) 463-3801 Room reservations must be made directly with the Tutorial Hotel. The Hotel is approximately 7 miles from LLNL. Please submit this form when making your room reservations. To receive the special rate of $74.52 (including local taxes) reservations must be made by July 15, 1995. Reservations made after this date will be based upon availability only. This rate includes complimentary guest parking and access to the Health Club. The rate is for single or double occupancy. Check in time is 3:00PM Check out is 12:00 Noon Reservations must be accompanied by a check for one nights deposit or credit card number. Type of card: Visa ______ MC ______ Am Ex ______ Exp Date: ____________________ Number: ___________________________________________ Name on card: ________________________________________ Arrival Date: ________________________________________ Departure Date: ________________________________________ Special Requirements: __________________________________________________________ ________________________________________________________________________________ ________________________________________________________________________________ ________________________________________________________________________________ Smoking: __________ Non: __________ Other:__________________________________________________________________________ ________________________________________________________________________________ ________________________________________________________________________________ ________________________________________________________________________________ [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@ccl.net Thu Apr 6 16:05:55 1995 From: "Goodin, Bill" To: jkl@ccl.net Cc: "Goodin, Bill" Subject: 95.08.14 UCLA short course on "Computational Chemistry for Materials and Drug Design" Date: Thu, 06 Apr 95 12:19:00 PDT On August 14-17, 1995, UCLA Extension will present the short course, "Computational Chemistry for Materials and Drug Design", on the UCLA campus in Los Angeles. The instructors are Richard Judson, PhD, Senior Member of the Technical Staff, Sandia National Laboratories; Tony Hopfinger, PhD, Professor, Department of Medicinal Chemistry and Pharmacognosy, University of Illinois at Chicago; and Michael Colvin, PhD, Senior Member of the Technical Staff, Sandia National Laboratories. This course provides a broad introduction to computational molecular modeling. A variety of methods are discussed which range from statistical methods based on experimental data to high-level ab initio quantum chemical calculations. The course stresses how different methods can be appropriately applied in a variety of situations. These methods include molecular dynamics, quantum chemistry, and statistical methods such as QSAR (Quantitative Structure Activity Relationships). Lectures 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. Methods are illustrated with case studies, and the course also addresses the use of available commercial modeling software both in lectures and hands-on sessions. Specific topics include: Molecular Modeling, Computer Lab Session, Quantum Chemistry, Case Study, Continuum Solvent Models, Case Study, Polarizable Treatment of Metals, Computer Lab Session, Quantitative Structure Activity Relationship (QSAR), Molecular Diversity and Computer -Assisted Molecular Design, Case Study, Computer Lab Session, Applications of Computational Methods to Polymeric Materials Design, Commonly Used Optimization Methods in Chemical Calculations, Protein Homology Modeling, and Commercially Available Modeling Software. 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 mmadrid@gardel.psc.edu Mon Jan 30 10:52:19 1995 From: "Marcela Madrid" Date: Mon, 30 Jan 1995 10:52:01 -0500 To: chemistry@ccl.net Subject: 95.08.16 Molecular Mechanics and Dynamics Workshop "METHODS OF MOLECULAR MECHANICS AND DYNAMICS OF BIOPOLYMERS" WORKSHOP MOLECULAR MECHANICS AND DYNAMICS WORKSHOP Pittsburgh Supercomputing Center August 16-19, 1995 The Pittsburgh Supercomputing Center (PSC) is hosting a workshop on "Methods of Molecular Mechanics and Dynamics of Biopolymers," August 16-19, 1995. The workshop will familiarize biomedical researchers with computational methods and provide practice in applying supercomputing resources to problems of concern in molecular mechanics. Practical experience on our supercomputers will be gained in the application to: (1) the theory and practice of molecular mechanics and dynamics; (2) the development and refinement of molecular mechanics force fields; (3) the problem of conformation mapping and analysis of polypeptide structures, including the refinement of structure from measured NMR data; and (4) computation of interaction energies and free energies for protein-drug interactions and conformational thermodynamics. Workshop leaders are Dr. Charles L. Brooks III, The Scripps Research Institute and Dr. Alexander D. MacKerell Jr., University of Maryland at Baltimore. The worskhop will consist of lectures and extensive hands-on sessions. General aspects of molecular mechanics software will be discussed and a number of packages will are available for use at the PSC. However, the programs CHARMM and QUANTA will be utilized most extensively in demonstrations. Hands-on sessions will be emphasized. Participants will be able to work on the examples provided or on their own experimental data. No prior supercomputing experience is necessary. This workshop is funded by a grant from the Biomedical Research Technology Program, National Center for Research Resources, National Institutes of Health. Travel, meals and hotel accommodations for researchers affilated with U.S. academic institutions are supported by this grant. Enrollment is limited to 20. An application form is included. Deadline for applications is: June 22, 1995. Please direct inquires or send the following application form to blankens@psc.edu. * * * * * * * * * * PITTSBURGH SUPERCOMPUTING CENTER BIOMEDICAL INITIATIVE ************************************** August 16-19, 1995 APPLICATION Name:________________________________________________________________________ Affiliation:_________________________________________________________________ Address:_____________________________________________________________________ (Business) _____________________________________________________________________________ ____________________________________________________________________________ (Home) ____________________________________________________________________________ Telephone: ____________________ ______________________ (Business) (Home) *Social Security Number: _______-_____-_______ Citizenship: ____________ Electronic Mail Address:____________________________________________________ Status: ___Graduate ___Post-doctoral Fellow ___Faculty ___Other (specify) Please indicate specifically any special housing, transportation or dietary arrangements you will need: _______________________________________________ How did you learn about this workshop? _____________________________________ REQUIREMENTS: Applicants must submit a completed application form and a cover letter. The letter should describe, in one or two paragraphs, your current research and how participating in the workshop will enhance this research. Please include a brief statement describing your level of experience with computers. Faculty members, staff and post-docs should provide a curriculum vita. Graduate students must have a letter of recommendation from a faculty member. Please return all application materials by June 22, 1995 to: Biomedical Workshop Applications Committee Pittsburgh Supercomputing Center 4400 Fifth Avenue, Suite 230C Pittsburgh, PA 15213 Direct inquiries to: Nancy Blankenstein, blankens@psc.edu or 412/268-4960. *Disclosure of Social Security Number is voluntary. PSC does not discriminate on the basis of race, color, religion, sex, age, creed, national or ethnic origin, or handicap. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From jkl@ccl.net Wed Jun 15 09:53:40 1994 Subject: 95.08.20 210th American Chemical Society National Meeting, Chicago. From: jkl@ccl.net (Ian Watson) Date: Wed, 15 Jun 1994 09:52:57 -0400 (EDT) 210th ACS National Meeting, Chicago, IL Division of Computers In Chemistry G. R. Famini, US Army Edgewood RD&E Center, Aberdeen Prvg Gd, MD Session Title SUNDAY, AUGUST 8 - AM A.Homology Model Building and Docking B.Computational Evaluation of the Synthetic Feasibility of Compounds SUNDAY, APRIL AUGUST 20- PM A.Homology Model Building and Docking B.Computation in NMR Spectroscopy: Data Collection, Processing, Refinement and Display MONDAY, AUGUST 21 - AM A.Chemistry on the Infobahn B.Computation in NMR Spectroscopy: Data Collection, Processing, Refinement and Display C.QSAR and Related Techniques MONDAY, AUGUST 21- PM A.Chemistry on the Infobahn B.Computation in NMR Spectroscopy: Data Collection, Processing, Refinement and Display C.QSAR and Related Techniques MONDAY, AUGUST 21- EVE Sci-Mix TUESDAY, AUGUST 22 - AM A.Force Fields: Methodology and Parameterization B.QSAR and Related Techniques TUESDAY, AUGUST 22 - PM A.New Parameters in Semi-Empirical Molecular Orbital Theory B.QSAR and Related Techniques TUESDAY, AUGUST 22 - EVE General Poster Session WEDNESDAY, AUGUST 23 - AM A.New Parameters in Semi-Empirical Molecular Orbital Theory B.QSAR and Related Techniques WEDNESDAY, AUGUST 23 - PM A.New Parameters in Semi-Empirical Molecular Orbital Theory B.QSAR and Related Techniques C.The Collaboratory: Laboratory Without Walls THURSDAY, AUGUST 24 - AM A.Bioinformatics B.General Oral THURSDAY, AUGUST 24 - PM A.Bioinformatics B.General Oral ================================ Call for Abstracts: The Computers and Chemistry Division of the ACS is sponsoring a "Chemistry on the InfoBahn" symposia at the August '95 ACS Meeting in Chicago. We are planning for one day of oral presentations and and electronic presentation session for multimedia articles and posters. The focus of the symposium is on using the Internet to teach/publish/and probe chemical topics and issues. The ACS meeting will be connected to the Internet during the conference, If possible we will broadcast (MBONE) a few of the talks "live" over the Internet. To participate, send in an abstract Real Soon Now (by April 19th). Examples of electronic presentations are at: http://www.ch.ic.ac.uk/talks/ and at http://hackberry.chem.niu.edu:70/0/ECCC/homepage.html See also: See http://www.ch.ic.ac.uk/acs_chicago.html Send an ACS Paper Abstract to a session chair, either: Dr. Thomas Pierce Rohm and Haas Co. P.O. Box 219 Bristol, PA 19007 U.S.A Prof. Steven Bachrach Department of Chemistry Northern Illinois University DeKalb, Il 60115 U.S.A Prof. Henry Rzepa, Dept. of Chemistry Imperial College, LONDON SW7 2AY Great Britain I (thpierce@rohmhaas.com) am working on an electronic submission form, but if you have a paper form that would be safer. Reprise Chemistry on the InfoBahn at the ACS Chicago Meeting, August 20-24 1995 |*| A 150-word abstract on ACS Abstract |*| Form are due by April 19, 1995 ** Chemistry on the Infobahn - Dr. Thomas Pierce, Rohm and Haas Co. P.O. Box 219 Bristol, PA 19007; Voice: (215) 785-8989; FAX (215) 781-4204; email: thpierce@rohmhaas.com, Steven Bachrach, Department of Chemistry, Northern Illinois University, DeKalb, Il 60115;voice: (815)753-6863; Fax: (815)753-4802; email: smb@smb.chem.niu.edu, Dr Henry Rzepa, Dept. Chemistry, Imperial College, LONDON SW7 2AY; voice: (44) 171 594 5774 or 594 5809. Fax: (44) 171 594 5804; email: rzepa@ic.ac.uk, World-Wide-Web URL: http://www.ch.ic.ac.uk/rzepa.html. ==================================================================== New Parameterisations in Semi-Empirical Methods Fall ACS Meeting, Chicago August 22/23, 1995 Tuesday, 22 August 1:40 Introductory Remarks J. McKelvey, Chair Research Labs, Eastman Kodak Co., Rochester, N.Y. 14650-2216 1:45 "Semi-Empirical Methods: An Overview" Walter Thiel, Organisch-chemisches Institut, Universitat Zurich, Winterthurerstr. 190, CH-8057 Zurich, Switzerland 2:15 "Developing A Semiempirical Method" J. J. P. Stewart, Stewart Computational Chemistry, 15210 Paddington Circle Colorado Springs, CO 80921-2512 2:45 coffee 3:00 "Semi-Empirical Models for Transition Metals" W. J. Hehre Chemistry Dept., University of Ca., Irvine, Irvine, CA 92717; Wavefunction, Inc, 18401 Von Karman Ave, Suite 370, Irvine, CA 92715 3:45 "Semi-Empirical Calculations of f Electron Systems" Michael C. Zerner, Quantum Theory Project, Williamson Hall, University of Florida, Gainesville, FL 32611 4:30 "Use of Semi-Empirical Methods in Direct Dynamics Calculations" Donald Truhlar, Chemistry Department, University of Minnesotta, Minneapolis, Minnesota 55455 Wednesday, 23 August 9:00 "Building a Bridge Between Ab Initio and Semiempirical Theories of Molecular Electronic Structure" Karl F. Freed, The James Frank Institute University of Chicago, Chicago, IL 60637 9:40 "New Developments In Semi-Empirical Methods" Walter Thiel, Organisch-chemisches Institut, Universitat Zurich, Winterthurerstr. 190, CH-8057 Zurich, Switzerland 10:25 coffee 10:40 "SAM1 Semi-Empirical Parameters for Transition Metals" Andrew Holder, Chemistry Department, University Of Missouri-Kansas City, 5100 Rockhill Road, Kansas City, MO 11:20 "Parameterisation and Application of SINDO1" Karl Jug, Theoretical Chemistry, University of Hannover, Am Kleinen Felde 30, D-30167 Hannover, Germany 12:05 Lunch 1:45 "Development of an Atom-Typed NDO Scheme for NMR Predictions" Neil S. Ostlund, HyperCube, Inc, 419 Phillip St., Waterloo, Ontario, Canada 2:30 "COSMO-RS: Calculation of Chemical Potentials Based on Semi-Empirical MO-Calculations" Andreas Klamt, Bayer AG, D-51368 Leverkusen, Germany 3:15 coffee 3:30 "New Semi-Empirical Methods for Molecular Modeling in in the Condensed Phase" Chris Cremer, Chemistry Department, University of Minnesotta, Minneapolis, Minnesota 55455 4:15 "Improving Numerical SCRF Techniques for Ground and Excited States" Timothy Clark, Institut fur Organische Chemie der Friedrich-Alexander-Universitat Erlangen-Nurnberg, Henkestrasse 42, D-91054 Erlangen, Germany ==================================================================== Symposium: Computer Evaluation of Synthetic Feasibility ACS Division of Computers in Chemistry Aug. 20-24, 1995 Chicago, IL There has been an explosive rise in the number of 3D structures of biomacromolecules and in the number of computer programs that design molecules that bind to a macromolecule of known 3D structure. These accomplishments highlight a new challenge: how to distinguish, in the multitude of designed compounds, those that are relatively easy to synthesize. This symposium will feature the different strategies taken to attack this problem. It is hoped that it will not only inform others of the state-of-the-art but also stimulate other work on the problem. Invited speakers: o Johann Gasteiger, Universitat Erlangen-Nurnberg o Stephen Hanessian, University of Montreal o Peter Johnson, University of Leeds Do you have a contributed paper to offer? Can you suggest someone who might? The deadline for abstracts is April 15, however I would like to hear from potential speakers before then. Yvonne C. Martin Computer Assisted Molecular Design D-47E, AP10 2fl Abbott Laboratories 100 Abbott Park Rd. Abbott Park, IL 60064 martiny@abbott.com FAX: 708 937 2625 ======================================================================== 210th ACS National Meeting, Chicago, IL, USA CALL FOR PAPERS: Symposium Announcement: Interfacial Structure Sponsored by Division of Colloid and Surface Chemistry, Amer. Chem. Soc. Continuing Symposia on Surfactants and Association Colloids 20-25 August 1995 Contact: John Texter (Internet: Texter@Kodak.COM) Eastman Kodak Company, Rochester, New York 14652-3712, USA Telephone: 1-716-477-3019 FAX: 1-716-477-3029 The organization and distribution of solvents, solutes, and amphiphiles at and in the neighborhood of liquid/liquid, liquid/solid, and gas/liquid interfaces will be addressed in this international symposium. Experimental, theoretical, and simulation studies of the spatial organization of molecules at interfaces will be discussed. Overviews of major areas will be given in keynote lectures, and the breadth of current research efforts will be covered by invited and contributed papers. Experimental studies will include scattering, reflection, and diffraction methods, cryo electron microscopies, AFM, STEM, and conventional spectroscopies (NMR, IR, Raman). Theoretical studies will include applications of the theory of liquids, statistical mechanics, and statistical thermodynamics. Simulation studies will survey and illustrate the application of Monte Carlo and molecular dynamics to organization at interfaces, including micellar, microemulsion, and bilayer structure, tethered and untethered polymer organization at interfaces, and phase transitions at interfaces. Equilibrium and dynamical transport phenomena will be discussed, and the general topics will include advances in the structure of the double layer, organization in LB-type films, organization of adsorbates at electrodes, and perturbations to interfacial structure during two-body collisions. Titles and abstracts on ACS forms should be submitted by 15 March 1995. Contact John Texter earlier to review scope of contribution. American Chemical Society Computers in Chemistry Division Chicago Meeting, August 20-24 1995 Program Chair: George R. Famini, U.S. Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, Aberdeen Proving Ground, MD 21010; Voice: (410)671-2552; Fax: (410)671-2014; email: grfamini@apgea.army.mil. Four (4) copies of 150-word abstract (Original on ACS Abstract Form) are due by April 19, 1995 to respective session or symposium chairpersons. * Computation in NMR Spectroscopy: Data Collection, Processing, Analysis, Refinement and Display - Dr. Mary Baum, Merck Research Laboratories,PO Box 2000, R50SW Rahway, NJ 07065-0900; Voice:(908)594- 6301; Fax: (908)594-1530; email: Mary_Baum@merck.com; Dr. Robert von Tersch, U.S. Army Medical Research Institute of Chemical Defense, Commander, USAMRICD, ATTN:SGRD-UV-PB/CPT R. L. von Tersch, Aberdeen Proving Ground, MD 21010-5425; Voice: (410)671-1309; fax: (410)671- 1960 ; email: vontersch_rl@mricd1.apgea.army.mil. * QSAR and Related Techniques - Dr. George R. Famini, U.S. Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, Aberdeen Proving Ground, MD 21010; Voice: (410)671-2552; Fax: (410)671-2014; email: grfamini@apgea.army.mil. * Force Fields: Metholodogy and Parameterization - Dr. Kenneth Lipkowitz, Indiana University Purdue University, Indianapolis 46202; voice: (317)274-6883; email: lipkowitz@chem.iupui.edu. * New Parameters in Semi-Empirical Molecular Oribatal Theory - Dr. John McKelvey, Research Labs, Eastman-Kodak Co., Rochester, NY, 14650; Voice: (716)477-3335; email: mckelvey@Kodak.com. . * Homology Model Building and Docking - Dr. Jeffrey Blaney, Chiron Corporation, Emeryville, CA 94608; voice: (510)601-3313; fax: (510)601-3360; email: jeffb@chiremv.chiron.com. * Chemistry on the Infobahn - Dr. Thomas Pierce, Rohm and Haas Co. P.O. Box 219 Bristol, PA 19007; Voice: (215) 785-8989; FAX (215) 781-4204; email: thpierce@rohmhaas.com, Steven Bachrach, Department of Chemistry, Northern Illinois University, DeKalb, Il 60115;voice: (815)753-6863; Fax: (815)753-4802; email: smb@smb.chem.niu.edu, Dr Henry Rzepa, Dept. Chemistry, Imperial College, LONDON SW7 2AY; voice: (44) 171 594 5774 or 594 5809. Fax: (44) 171 594 5804; email: rzepa@ic.ac.uk via Eudora 2.03, World-Wide-Web URL: http://www.ch.ic.ac.uk/rzepa.html. * The Collaboratory- Dr. Douglas Smith, Concurrent Technologies Corporation, 1450 Scalp Avenue, Johnstown, PA 15904; voice: (814) 269-2545; fax: (814)269-2798; email: theochem@ctc.com Bioinformatics - Dr. Michael Liebman, Amoco Technology Group, Amoco Research Center, Mail Code F-2, Warrenville Rd and Mill St, Box 3011, Naperville, IL 60566; voice: (708) 961-7850; fax: (708) 420-3845; email: mliebman@amoco.com. Computational Evaluation of the Synthetic Feasibility of Compounds - Yvonne Martin,Computer Assisted Molecular Design Project, D-47E, AP9A-LL, Abbott Laboratories, One Abbott Park Road, Abbott Park, IL 60064,voice: (708) 937-5362fax: 708 937-2625; email: MARTIN%cmda@randb.abbott.com. * General Computational Chemistry - Poster and/or Oral Sessions - Dr. George R. Famini, US Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, APG, MD 21010; voice: 410)671-2552; Fax: (410)671- 2014; email: grfamini@apgea.army.mil. =========================================================== ACS Symposium on Parameterisations in Semi-Empirical Theory Chicago ACS Meeting, August 20-24, 1995. Just to keep you up to date: Speakers: Walter Thiel, James Stewart, Karl Jug, Andreas Klamt, Michael Zerner, Andy Holder, Warren Hehre, Chris Cramer, Don Truhlar, Karl Freed, and Steve Dixon. The topics will cover a background of the current EHT, ZDO and NDDO parameterisations, for ground and excited states, for various basis sets, several solvation methods, and some future directions of all valence methods. It is anticipated that it will cover 1 1/2 days. I will post a more complete schedule later! See you there! Regards, -- John M. McKelvey email: mckelvey@Kodak.COM Computational Science Laboratory phone: (716) 477-3335 2nd Floor, Bldg 83, RL Eastman Kodak Company Rochester, NY 14650-2216 -- ========================================================== Call for Presentations Molecular Modeling in Environmental Chemistry Fall ACS meeting, 1995, Chicago IL Environmental and Computational Divisions Applications of molecular modeling calculations to problems in environmental chemistry We anticipate sessions on surfaces, organic and inorganic pollutants, reaction and toxicity mechanisms, and property predictions. We hope this symposium will provide a bridge between practicing environmental scientists and the computational community. Abstracts are due April 15, 1995 HOWEVER: We would like to hear from potential presenters before then, both to aid in planning and because publication is possible (we will not pursue this without polling possible presenters first). Organizers: Steve Cabaniss SCabanis@KentVM.Kent.Edu Dept. Chemistry, Kent State Univ., Kent OH 44242, (216) 672-3731 Sam Traina, Dept. Environmental Science Ohio State University, 2021 Coffey Rd. Columbus, OH 43210, (614) 292-9037 Krishnan Namboodiri nke@nesc.epa.gov Martin Marietta Services, (517) 894-7665 ================================================================ CALL FOR PAPERS =============== The Division of Chemical Information (CINF) of ACS is soliciting papers for a symposium on "Use of Chemical Information in Generating New Compound Leads" to be held at the 1995 Fall ACS Meeting in Chicago, August 20 - 25. The symposium will focus on the importance of chemical information in generating new leads in the biomedical, agrochemical and other areas. Presentations will discuss the availability of various data sources, online and inhouse, for the lead generation process. Manipulation of the data for modelling, structure-activity (property) relationship studies, synthesis planning and other activities to effectively generate new leads will be discussed. Papers describing the various approaches to lead generation, from traditional to building compound libraries, are solicited. If you are interested in contributing to this symposium, send a short summary highlighting the topics you wish to address and the length of your planned presentation by March 31, 1995, to the address listed below, preferrably by e-mail. Please, do not send your reply to the list. Papers describing any success stories are very welcomed; vendors are invited to present research- based papers but are asked to avoid sales pitches. You will be informed about the acceptance of your paper by April 10. Official ACS abstracts are due by April 30, 1995. Send your summary or any inquiries to: Guenter Grethe CINF Program Chairman c/o MDL Information Systems, Inc. 14600 Catalina Street San Leandro, CA 94577 Tel: (510) 895-1313, ext.1430 Fax: (510) 614-3652 e-mail: guenter@mdli.com =========================================================================== CALL FOR PAPERS =============== Symposium: Information Sources for Inorganic Chemistry ------------------------------------------------------ The Division of Chemical Information (CINF) of ACS is soliciting papers for a symposium on "Information Sources for Inorganic Chemistry" to be held at the 1995 Fall ACS Meeting in Chicago, August 20 - 25. Focus of the symposium: - available electronic and hardcopy sources - structural representation of inorganic compounds in electronic databases (2D and 3D) - manipulation of structural and property data from electronic sources, problems and solutions If you are interested in contributing to this symposium, send a short summary highlighting the topics you wish to address and the length of your planned presentation (20 - 30 min.) by March 31, 1995, to the address listed below, preferrably by e-mail. Please, do not send your reply to the list. Vendors are invited to present research-based papers but are asked to avoid sales pitches. You will be informed about the acceptance of your paper by April 10. Official ACS abstracts are due by April 30, 1995. Send your summary or any inquiries to: Guenter Grethe CINF Program Chairman c/o MDL Information Systems, Inc. 14600 Catalina Street San Leandro, CA 94577 Tel: (510) 895-1313, ext.1430 Fax: (510) 614-3652 e-mail: guenter@mdli.com ======================================================================= The Computers In Chemistry Division of the American Chemical Society will be holding a symposium on "Bioinformatics" at its national meeting to be held in Chicago, Aug 20-24, 1995. This symposium is directed at presenting the broad view of Bioinformatics as an integration of experiment and computation from biological, biochemical and biophysical studies to solve complex problems. Abstracts for presentations are being solicited which described tools and/or applications of these approaches in areas which may range from therapeutic and diagnostic development in pharmaceuticals and agriculture, to rational protein engineering, biological pathway analysis, genome linkage to disease, etc. We would like to have this symposium display bioinformatics as it is evolving beyond amino acid and nucleic acid sequence analysis. For more information, or to submit an abstract, please contact Dr. Michael N. Liebman, Director of Bioinformatics, Vysis, Inc., 3100 Woodcreek Drive, Downers Grove, IL 60515 (708) 271-7190 office; (708) 271-7008 fax mliebman@amoco.com [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From maciekb@hypnos.chem.pg.gda.pl Mon Jan 30 05:35:36 1995 Date: Mon, 30 Jan 95 11:34:53 +0100 From: maciekb@hypnos.chem.pg.gda.pl (Maciej Baginski) To: CHEMISTRY@ccl.net Subject: 95.08.21 Molecular Aspects of Chemotherapy Dear Netters, Please find enclosed the announcement of MAC'95 Symposium. The information below is part of the First Circular. Since some subjects of the Symposium is devoted to computer-aided drug design I am sending the announcement also to CCL list. Please note that the full information about MAC'95 is available through mosaic: http://www.pg.gda.pl/chem/mac95.html You can also use e-mail: mac@altis.chem.pg.gda.pl to order the Second Circular or to registrate. Sincerely, Maciej Baginski Department of Pharmaceutical Technology and Biochemistry Technical University of Gdansk Gdansk, Poland fax: (++48) 58-471993 e-mail: maciekb@altis.chem.pg.gda.pl begining of the Announcement ------------------------------------ 5th International Symposium on MOLECULAR ASPECTS OF CHEMOTHERAPY ******************************************************************* under the auspices INTERNATIONAL SOCIETY OF CHEMOTHERAPY organized by Committee on Drug Research Polish Academy of Sciences and Technical University of Gdansk Gdansk, Poland, August 21-24, 1995 GENERAL PROGRAM The Symposium is intended to bring together scientists representing different disciplines related to molecular aspects of chemotherapy: biorganic and physical organic chemists, biochemists, enzymologists, biophysicists, crystallographers, quantum chemists, clinicians. Molecular approaches to immune defense modulating agents, control of gene expression, etc. will also be included. While aimed primarily at problems of control in eukaryotic systems, prokaryotes will be included. The meeting should contribute to further development of a rational basis for drug design. SCIENTIFIC PROGRAM Five half-day sessions are scheduled for plenary and half-hour lectures by invited authorities. Several poster and oral presentation sessions are also planned. The following topics will be covered: - structural basis of biological properties of active agents - molecular mechanisms of drug-target interactions (nucleic acids, proteins and enzymes, membranes, etc.) - molecular mechanisms of selectivity of drug action - molecular mechanisms of drug resistance - new targets and drug prototypes - availability of drugs at target sites (transport, metabolic activation and inactivation, drug targeting) - rational drug design - bioorganic chemistry of immunomodulating agents The Proceedings, comprising the text of invited speakers, and extended abstracts of selected free communications, will be published in a special volume. ORGANIZING COMMITTEE E. Borowski (chairman) D. Sugar J. Konopa B. Lesyng M. Gniazdowski T. Kulikowski W. Rode M. Bontemps-Gracz (organizing secretary) INTERNATIONALY ADVISORY COMMITTEE F. Arcamone, Italy P. Borst, Holland J.A. McCammon, USA P. Janssen, Belgium A. Krayevsky, Russia L. Montagnier, France S. Omura, Japan W.H. Prusoff, USA A. Sartorelli, USA J.D. Williams, UK H. Zur Hausen, Germany ADDRESS FOR CORESPONDENCE 5th International Symposium on Molecular Aspects of Chemotherapy, c/o Department of Pharmaceutical Technology and Biochemistry Technical University of Gdansk 11/12 Narutowicza St, 80-952 Gdansk, POLAND Tel.: (++48) (58) 472523; Telex: 0512302; Fax: (++48) (58) 472694 e-mail: mac@altis.chem.pg.gda.pl http://www.pg.gda.pl/chem/mac95.html [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 95.08.21 Fundamental Principles of Molecular Modelling Date: Aug. 21 - 25, 1995 Fundamental Principles of Molecular Modelling ---ooOoo--- 21-25 August 1995 Skukuza, Kruger National Park, South Africa ---ooOoo--- An International Workshop organised by the South African Crystallographic Society in collaboration with the Small Molecules Committee of the International Union of Crystallography ----------- -- Small-molecule crystallography and molecular mechanics are the appropriate techniques for the study of molecular shapes, whereas electron density studies and quantum-mechanical modelling provide the link with material properties. This is not an historical accident, but a dictum of basic theory. Molecules, with both classical and non-classical character, exist at the quantum limit. -- The African term to describe a meeting of scholars to analyse a problem from all angles is an "Indaba". This Indaba is meant to introduce young crystallographers and structural chemists to molecular modelling. I also provides an opportunity for the more experienced scientist to see wild Africa, perhaps for the first time. -- The main theme of the workshop will be the relationship between experimental observation and theoretical interpretation. Hands-on demonstration of important molecular modelling packages and the Cambridge Crystallographic Database will be presented. -- The following persons have indicated their willingness to appear as speakers (this list is neither complete, nor final) : F.H. Allen, Cambridge J.F. Ogilvie, Taipei P. Holland, Paris E. Osawa, Toyohashi K. Lipkowitz, Indianapolis B. Sutcliffe, York -- The conference will be held in one of the most famous national game parks of Africa: the Kruger National Park. The Park is home to -amongst others- 147 species of mammals, including the hunter's Big Five: lion, elephant, rhinoceros, buffalo and leopard. -- If you are interested in receiving the next circular, please write to: Small Molecules Indaba P.O. Box 7798 Pretoria 0001 South Africa or e-mail your name and postal address to yours truly, Jan L.M. Dillen Chairman, Organising Committee --------------------------------------------------------------------------- University of Pretoria Department of Chemistry E-mail : jdillen@scinet.up.ac.za Pretoria 0002 Tel : + 27 12 420 2527 South Africa Fax : + 27 12 43 2863 --------------------------------------------------------------------------- [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@ccl.net Fri Feb 10 09:22:23 1995 Date: Fri, 10 Feb 95 15:01:36 EST From: "Dr. Dave Winkler" Subject: 95.08.27 International Molecular Design conference To: aschin-list@nuscc.nus.sg, chminf-l@iubvm.ucs.indiana.edu, M O L E C U L A R D E S I G N D O W N U N D E R AUGUST 27 - SEPTEMBER 1 1995 CAIRNS INTERNATIONAL HOTEL, CAIRNS, NORTH QUEENSLAND, AUSTRALIA This meeting is the 14th Annual Conference of the Molecular Graphics and Modelling Society (MGMS) presented in 1995 in conjunction with the 12th Conference of the Medicinal and Agricultural Chemistry Division of the Royal Australian Chemical Institute (RACI). Note that the venue has changed from the earlier posting due to a larger than anticipate response. SCIENTIFIC PROGRAM ------------------ The program consists of sessions covering five technology areas and five target areas: Chemical Similarity and Biological Diversity --------------------------------------------- Keynote Speaker: Dr. Jeffery Blaney, Chiron Corporation, USA Macromolecular Assemblies: the Supermodels of Molecular Design -------------------------------------------------------------- Keynote speaker: Dr. Phoebe Stewart, UCLA, USA Neural Nets and Fuzzy Sets -------------------------- Keynote speakers: Dr. David Livingston, Consultant, UK Dr. Gerry Maggiora, Upjohn Pharmaceuticals, USA Molecular Recognition --------------------- Keynote speakers: Dr. Barry Honig, Columbia University, USA Dr. Regine Bohacek, Ciba-Geigy, USA Molecular Dynamics: Deciphering the Data ----------------------------------------- Keynote Speaker: Dr. David Osguthorpe, University of Bath, UK Harnessing the Potential of Natural Products -------------------------------------------- Keynote speaker: Dr. Joe Baker, Australian Institute of Marine Science, Australia The Future of Peptidomimetics ----------------------------- Keynote speaker: Prof. Garland Marshall, Washington University, USA Glycoproteins and Glycobiology- New Wave Pharmaceuticals -------------------------------------------------------- Keynote Speaker: Dr. Peter Colman, Biomolecular Research Institute, Australia Focus on Australian Biomolecular Design and Development- Medicinal Targets -------------------------------------------------------------------------- Keynote Speaker: Prof. Graham Johnston, University of Sydney, Australia Focus on Australian Biomolecular Design and Development- Agricultural Targets ----------------------------------------------------------------------------- Keynote Speaker: Dr. George Holan, CSIRO Division of Chemicals and Polymers Australia CONFERENCE PROGRAM All sessions and functions will be held at the Cairns International Hotel beginning with the Welcoming Cocktail Party on Sunday evening and concluding Friday lunchtime. A Cruise to the Great Barrier Reef has been organized on Wednesday to be followed by a barbeque dinner in the evening. The Conference Dinner will be held on Thursday evening. The conference program includes oral and poster sessions. Oral papers will be presented in plenary sessions during the day. The Organizing Committee will select abstracts for oral presentation from the abstracts submitted with the registration form. Poster presentations are a major component of the scientific program with poster sessions on Monday, Tuesday and Wednesday evenings. INSTRUCTIONS FOR PREPARATION OF ABSTRACTS AND POSTERS Abstracts must be prepared for all presentations, both oral and poster. The original must reach the Conference Secretariat by May 15 for inclusion in the book of Abstracts that will be provided at the meeting. Two (2) camera-ready hard copies of the abstract should also be provided in the following style: - printed on one side of A4 bond white paper - 12pt Helvetica - 3cm margin on all sides - title in upper case - author(s) (full name) with presenting author indicated by * - the addresses of the authors - a single blank line should follow after the title, the authors' list and authors' addresses - full abstract in single spaced text All abstracts for oral presentation will be refereed. Successful presenters will be notified by June 15. Abstracts received after the May 15 deadline will not be considered. ADVICE TO SPEAKERS Audiovisual facilities will include dual standard 35mm slide projection, video and computer projection, overhead transparency projections and white boards. Speakers with other needs should contact the Conference Secretariat as soon as possible. POSTERS Posters will be presented on vertical, velcro-compatible panels 1 metre wide by 2.4 metres high. Posters may be viewed during the day but presenters will attend their poster during the assigned poster sessions on Monday, Tuesday and Wednesday evenings. REGISTRATION A registration form follows. Please complete the form and return along with your abstract and appropriate payment to the Conference Secretariat by May 15. Full registration entitles participants to the book of Abstracts, attendance at all sessions including the Sunday Welcoming Cocktail Party. The Wednesday evening BBQ and all morning and afternoon teas are also included. There are no single day registrations. Registration Fees (all prices are in Australian dollars: $1 = US$0.75) ----------------- Members (MGMS and RACI) $440 Non-members $520 Students $220 Late fee after May 15 $80 Conference dinner (Thursday) $50 Students are advised that they must complete the student section of the registration form to qualify for student rate. No registration fee will be charged for accompanying persons. STUDENT BURSARIES The MGMS provides financial assistance to students. Plese contact Dr. Mike Hann, Glaxo Research and Development (mmh1203@ggr.co.uk) before March 30 for details. The RACI is providing assistance for Australian students which includes free accomodation in Cairns and, if funds are available, some assistance with travel costs. For further details contact Prof. Peter Andrews, Centre for Drug Design and Development, University of Queensland (p.andrews@mailbox.uq.oz.au). CONFERENCE VENUE AND ACCOMODATION INFORMATION Sessions will be held in the Grand Ballroon of the Cairns International Hotel and poster sessions will be in the exhibition area and foyer outside exhibition area. A limited amount of accomodation has been reserved at this 5-star hotel for the conference. Check in is from 3pm. Cost: $175 per room, per night (max 2 adults/room) Block bookings have also been made at 4 other Cairns hotels: Reef Plaza: $115 per night, per room (4 min walk to conference venue) Rainbow palms: $115 per night, per room (20 min walk to conference venue) Rainbow Inn: $115 per night, per room (20 min walk to conference venue) Uptop Downunder: $45 per night, per room (max 4 adults/room) (10 min walk to conference venue) The above accomodation prices are room only. Delegates will allocated their choice of room on a first come first served basis. This is the peak season in Cairns and there are extremely heavy demands on accomodation in the city. Delegates are requested to pay a deposit by May 15 to secure accomodation. The above rates are only for conference attendees and their partners and are only available if booked through the registration form. TIMETABLE OF DEADLINES Student bursary applications 30 March Last day for early registration 15 May Submission of abstracts 15 May Last day for cancellations 30 July Opening of conference 27 August ADVICE FOR VISITORS Average temperature in North Queensland in late August is 21 C. Dress is usually light and casual. Hats, sunglasses and 15+ sunscreen are strongly recommended for protection from the sun. A valid passport with visa is required for entry into Australia by all visitors except New Zealanders. A variety of tours are available for accompanying persons. The official language of the conference is English. ---------------------------------------------------------------------------- R E G I S T R A T I O N F O R M 1. DELEGATE NAME AND ADDRESS DETAILS Name ____________________________________________________________________ Surname Title First name Position _________________________________________________________________ Organization ______________________________________________________________ Postal Address ____________________________________________________________ ____________________________________________________________ ____________________________________________________________ State/province Postcode Country Telephone Work __________________________ Home ________________________ Fax __________________________ Email ________________________ Indicate membership MGMS ____ RACI ____ Preferred name for badge ______________________ Surname: __________________ Name of accompanying person (if badge required) ____________________________ Special dietary requirements ________________________________________________ 2. ACCOMODATION REQUIRED __ YES __ NO Please indicate your choice of hotel and room type Cairns Internat Hotel __ Reef Plaza __ Reef Inn __ Uptop Downunder __ $175/room/night $115/room/night $115/room/night $45/room/night Max 2 adults/room except Uptop Downunder which is 4/room Room type SINGLE __ TWIN SHARE __ DOUBLE __ 4 SHARE __ Sharing with (if applicable) ________________________________________________ Arrival date _______ Aug 1995 Estimated arrival time ______________ Number of nights accomodation required _______ Estimated departure date _____ NOTE: Rooms will not be held after 6pm on arrival date unless hotel advised 3. ABSTRACTS I wish to submit and abstract __ YES __ NO I would be prepared to make an oral presentation if selected __ YES __ NO Abstracts for all presentations should be submitted with this registration form 4. DELEGATE REGISTRATION Registration After 15 May MGMS/RACI Members $440 $520 $ ___________ Non-members $520 $600 $ ___________ Students $220 $300 $ ___________ Accomodation deposit (rate for 1 night) $ ___________ Conference dinner (31 August) _____ tickets @ $50 $ ___________ Reef Cruise (30 August) _____ tickets @ $110 $ ___________ (I am/am not interested in an introductory dive/certified dive) Extra tickets for accompanying persons only (free for registrants) Welcoming cocktail party (27 August) ____ tickets @ $25 $ ___________ Tropical BBQ (30 August) ____ tickets @ $25 $ ___________ TOTAL PAYMENT ENCLOSED $ ___________ Please note that registrants after 15 May may not be supplied with satchels and abstract books Payment to be made in Australian dollars by cheque or money order drawn on an Australian bank, PAYABLE TO: "Molecular Design Down Under Conference" and mailed to arrive at the following address by 15 May 1995 Molecular Design Down Under Conference Phone +61 7 369 7866 c/o Organizers Australia Fax +61 7 367 1471 PO Box 1237 MILTON QLD AUSTRALIA 4064 Send email via Ruth Drinkwater, Centre for Drug Design and Development, University of Queensland (R.Drinkwater@mailbox.uq.oz.au) 5. STUDENT REGISTRATION I certify I am currently enrolled as a full-time student at ___________________ _______________________________ for a _________________________ degree course. Signature ________________________ Supervisor's information Name ___________________________________________________ Address ___________________________________________________ ___________________________________________________ Phone _____________________________ Fax ___________________________ Email _____________________________ Supervisor's signature ______________________ The student accomodation to be provided by the RACI will be at "Uptop Downunder" ------------------------------------------------------------------------------- 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 Division of Chemicals and Polymers Private Bag 10 Clayton, Australia. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From CHERM@FRCPN11.IN2P3.FR Mon Dec 12 03:29:47 1994 Date: Mon, 12 Dec 94 09:28:52 MET From: Henry Chermette Subject: 95.08.29 Int. Conf on Applications of DFT to Chem & Phys. To: chemistry@ccl.net 6th INTERNATIONAL CONFERENCE ON THE APPLICATIONS OF THE DENSITY FUNCTIONAL THEORY IN CHEMISTRY AND PHYSICS AUGUST 29th - SEPTEMBER 1st 1995 PARIS (FRANCE) FIRST CIRCULAR The 6th edition of the International The SECOND CIRCULAR, containing Conference on the Applications of informations about registration the Density Functional Theory in fees, possible financial support Chemistry and Physics will be held in and accomodation, will be mailed Paris, August 29th - September 1st 1995. at the end of February 1995 to The meeting aims to bring together all who have returned the attached scientists interested in the basic pre-registration form before aspects of the theory, methodological January 15th 1995. developments and applications in The Scientific Program will include chemistry, biochemistry and physics. plenary lectures, oral contributions and a poster session. To receive the next mailing, return the questionnaire by mail or fax to: Dr. A. Goursot Ecole de Chimie 8, rue de l'Ecole Normale 34053 Montpellier, Cedex France fax: (33)-67 14 43 49 e-mail: dft95@frmop22.cnusc.fr The following speakers have already Scientific Committee agreed to present an invited paper: A. Bencini, Univ. Firenze (I) A. St-Amant (Canada) C. Daul, Univ. Fribourg (CH) E. J. Baerends (The Netherlands) W. Kohn, Univ. California (USA) R. Car (Switzerland) J. A. Pople, Northwestern Univ. (USA) D. Case (U.S.A.) N. Russo, Univ. Calabria (I) M. Cohen (U.S.A.) V. Smith, Queen's Univ. (CA) P. Fantucci (Italy) T. Ziegler, Univ. Calgary (CA) B. Johnson (U.S.A) M. Levy (U.S.A.) Organizing Commette R. Parr (U.S.A) M. Allavena, Univ. Paris VI J. Perdew (U.S.A.) C. Bureau, CEA, Paris D. Salahub (Canada) H. Chermette, Univ. Lyon I K. Schwartz (Austria) A. Goursot, ENSC, Montpellier C. Umrigar (U.S.A) J. Langlet, Univ. Paris VI J. Weber (Switzerland) C. Mijoule, Univ. Paris VI W. Yang (U.S.A.) A. Savin, Univ. Paris VI Complementary information can also be asked to: H. Chermette: cherm@frcpn11.in2p3.fr A. Goursot: dft95@frmop22.cnusc.fr C. Mijoule: cm@dim.jussieu.fr _____________________________________________________ DFT 95 pre-registration form Paris, August 29 - September 1, 1995 Name Affiliation Address Fax E-mail Probability of attending 90% 50% 10% Number of accompanying persons [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From tamasgunda@ccl.net Sat Jan 14 12:29:12 1995 From: "Tamas E. Gunda" To: chemistry@ccl.net Date: Sat, 14 Jan 1995 18:27:44 +1 Subject: 95.09.01 5th Int. Conf. on Synthesis of Antibiotics First Announcement 5th International Conference on Chemical Synthesis of Antibiotics and Related Microbial Products Debrecen (Hungary) September 1-6, 1996 The Organizing Committee has the pleasure to announce the "5th International Conference on Chemical Synthesis of Antibiotics and Related Microbial Products" which, following previous meeting in Aussois (France), Oiso (Jap n), Banz (Germany) and Nashville (USA) will be held in Debrecen (Hungary) at the Lajos Kossuth University, from September 1 (Sunday) to September 6 (Friday), 1996. The conference will feature plenary lectures, invited lectures and a poster session. The purpose of the program is to bring experts together and up to date on the developments of topics including isolation, structural elucidation, total synthesis, chemical or biochemical modification and SAR of antibiotics and related natural products of biological importance. In order to provide you with a meaningful personal scientific atmosphere, attendance of the Symposium is limited to approximately 300 conferees. The conference site, Lajos Kossuth University, is situated in the green belt forest area of Debrecen, the second biggest city of the country, the economic, intellectual and artistic center of Eastern Hungary.With its historical, cultural and religious relics the 631-year old Calvinist town offers plenty of sights to the visitor. Thirty kilometers away from the city the Hortobagy National Park attracts people with the ancient flora and fauna of the Great Hungarian Plain and the "puszta". The guests are also invited to the cellars of Tokaj, to taste the famous Hungarian wines. In the university campus a quiet environment is provided to the conferees for scientific discussions, and there are many opportunities for recreation on the sport grouds and in the world famous medicinal spa of the "Big Forest". Located 230 km east from Budapest, the capital of Hungary, Debrecen is easily accessible from the Budapest International Aiport by train, car or in chartered buses. For more information please, write to: Prof. Ferenc Sztaricskai President of 5th ICSA Research Group of Antibiotics of the Hungarian Academy of Sciences, P.O.Box 70, H-4010 Debrecen, Hungary Telefax: (+36-52) 310 936 E-mail: antibiotics@tigris.klte.hu Preliminary Registration Form To receive further infomation on the 5th International Conference on Chemical Synthesis of Antibiotics and Related Microbial Products, please, return a card to the address above with the following data: NAME:__________________________________________________ ADDRESS:_______________________________________________ FAX:___________________________________________________ I am interested in atten- I intend to I plan to bring ding the conference___ present a poster__ ___guest(s). ***************************************************************************** Tamas E. Gunda, Ph.D. phone: (+36-52) 316666 ext 2479 Research Group of Antibiotics fax : (+36-52) 310936 L. Kossuth University e-mail: tamasgunda@tigris.klte.hu POBox 36 H-4010 Debrecen Hungary ***************************************************************************** [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From jkl@ccl.net Wed Jun 15 09:53:40 1994 Subject: 95.09.03 Molecular Quantum Mechanics: Methods and Applications From: nobes@theor.ch.cam.ac.uk (Ross Nobes) Date: Thu, 14 Jul 1994 17:15:46 +0100 (BST) Date: Sept 3-7, 1995 Molecular Quantum Mechanics: Methods and Applications An International Conference in Memory of Samuel Francis Boys and in Honour of Isaiah Shavitt 3-7 September 1995 St Catharine's College University of Cambridge Cambridge, England Co-Chairmen: N.C. Handy (Cambridge) and H.F. Schaefer (Georgia) Organiser: R.H. Nobes (Canberra and Cambridge) FINAL ANNOUNCEMENT AND REGISTRATION FORM This major international conference celebrates forty years of ab initio polyatomic quantum chemistry, marking the 40th anniversary of the submission for publication of the paper 'Automatic Fundamental Calculations of Molecular Structure' by S.F. Boys, G.B. Cook, C.M. Reeves and I. Shavitt. This paper was published in Nature, volume 178, page 1207 in 1956. Frank Boys was a pioneer of towering stature in computational chemistry and this was arguably his most important paper. Isaiah Shavitt has been the most successful of Boys' PhD students from the 'heroic' years (the 1950s) and is approaching retirement as Professor of Chemistry at Ohio State University. The conference will consist of six historical lectures, 30 plenary lectures and three contributed poster sessions. Proceedings of the conference will be published as a special issue of the Journal of Physical Chemistry. Scientific/Historical Lectures ------------------------------ R.G. Parr: The Life of Samuel Francis Boys 1911-1972 G.G. Hall: Computational Chemistry in Cambridge 1947-1963 I. Shavitt: Gaussian Orbitals and Configuration Interaction N.C. Handy: The Science of Samuel Francis Boys 1964-1972 U. Kaldor: Isaiah Shavitt 1925-1967 R.M. Pitzer: Isaiah Shavitt 1967-Present Plenary Lecturers ----------------- R.Ahlrichs (Karlsruhe) J. Almlof (Minnesota) R.D. Amos (Cambridge) R.J. Bartlett (Florida) A.D. Buckingham (Cambridge) E.R. Davidson (Indiana) B. Delley (Zurich) P.M.W. Gill (Massey) W.A. Goddard (Cal Tech) R.S. Grev (Kentucky) T. Helgaker (Oslo) B.A. Hess (Bonn) R. Hoffmann (Cornell) M. Karplus (Harvard) P.J. Knowles (Sussex) W. Kutzelnigg (Bochum) T.J. Lee (NASA Ames) J.M.L. Martin (Antwerp) J. Olsen (Lund) J.A. Pople (Northwestern) P. Pulay (Arkansas) L. Radom (Canberra) K. Raghavachari (AT&T Bell) J.E. Rice (IBM San Jose) B.O. Roos (Lund) D.R. Salahub (Montreal) J. Sauer (Berlin) G.E. Scuseria (Rice) P.E.M. Siegbahn (Stockholm) H.J. Werner (Bielefeld) Session Chairs/Discussion Leaders --------------------------------- C.W. Bauschlicher (NASA Ames) T.H. Dunning (Battelle Northwest) B. Liu (IBM San Jose) K. Morokuma (Emory) S.D. Peyerimhoff (Bonn) P.R. Schleyer (Erlangen) L. Adamowicz (Arizona) G.B. Bacskay (Sydney) A.D. Becke (Queens) P. Botschwina (Gottingen) R.J. Boyd (Halifax) P. Carsky (Prague) D.P. Chong (Vancouver) J. Cioslowski (Florida State) R. Colle (Pisa) D. Cremer (Goteborg) M. Duran (Girona) G.B. Fitzgerald (Cray Research) M.J. Frisch (Gaussian, Inc.) J. Gauss (Karlsruhe) M.F. Guest (Battelle Northwest) R.J. Harrison (Battelle Northwest) M. Head-Gordon (Berkeley) H.F. King (Buffalo) W. Koch (Berlin) H. Lischka (Vienna) W. Meyer (Kaiserslautern) J. Oddershede (Odense) P. Palmieri (Bologna) A.P. Rendell (Daresbury) M.A. Robb (London) P. Rosmus (Frankfurt) H.B. Schlegel (Wayne State) P.R. Taylor (San Diego) W. Thiel (Zurich) M. Urban (Bratislava) Registration Fees ----------------- The registration fee is 100 pounds (or $150) before 1 March 1995 150 pounds (or $225) before 1 June 1995 200 pounds (or $300) after 1 June 1995 Accommodation ------------- Single room accommodation (including all meals) is available at St Catharine's College at a total cost of 200 pounds (or $300). College accommodation is limited to 300 persons on a first-come first-served basis. There are no double rooms available at St Catharine's but there are sets of adjacent rooms which may be requested for two people at an all-inclusive cost of 400 pounds (or $600). It is not possible to separate the charges for accommodation and meals for residents of St Catharine's. Those wishing to stay in alternative accommodation may purchase a meal package (four dinners and four lunches including the banquet) at a cost of 100 pounds (or $150). Those opting not to stay at St Catharine's will be sent a list of hotels with the registration confirmation and will be required to make their own reservation. Banquet ------- A reception and banquet will be held on the evening of Wednesday 6 September. Accompanying Persons -------------------- A social program will be arranged for accompanying persons. No registration fee is required. Travel and Local Arrangements ----------------------------- There is an hourly bus service from Heathrow to Cambridge (21 pounds return) and there are regular trains between Cambridge and London. Details will be sent with the registration confirmation. Contributed Posters ------------------- An abstract not exceeding one page in length will be required by 1 June 1995. Details of poster boards will be sent with the registration confirmation. Payment ------- Payment for registration and accommodation/meals should be included with the registration form. Payment may be made by cheque (in British pounds or US dollars and payable to 'Molecular Quantum Mechanics') or by credit card. Correspondence -------------- All correspondence concerning the conference should be addressed to Dr R.H. Nobes Department of Chemistry University of Cambridge Lensfield Road Cambridge CB2 1EW England Phone +44 223 336384 Fax +44 223 336362 E-Mail nobes@theor.ch.cam.ac.uk ____________________________________________________________________ Molecular Quantum Mechanics: Methods and Applications Registration Form Please type or print and return to Dr R.H. Nobes Department of Chemistry University of Cambridge Lensfield Road Cambridge CB2 1EW England Fax +44 223 336362 Last name: ______________________________________________________ First name: _____________________________________________________ Mailing address: ________________________________________________ __________________________________________________________________ __________________________________________________________________ Telephone: ______________________________________________________ Fax: ____________________________________________________________ E-mail address: _________________________________________________ Name to appear on badge: ________________________________________ Affiliation to appear on badge: _________________________________ Do you wish to present a poster? Yes/No If so, please give a title: _____________________________________ __________________________________________________________________ (An abstract not exceeding one page in length should be sent by 1 June 1995.) Registration fee (before 1 March 1995) 100 pounds or $150 Registration fee (before 1 June 1995) 150 pounds or $225 Registration fee (after 1 June 1995) 200 pounds or $300 ______ Accommodation at St Catharine's (inclusive of meals) Single room @ 200 pounds or $300 ______ Two adjacent rooms @ 400 pounds or $600 ______ Meal packages (not applicable for residents of St Catharine's) @ 100 pounds or $150 ______ Total Payable ______ Dietary restrictions/special requirements: ______________________ __________________________________________________________________ I am paying by (please circle) Cheque Mastercard Visa Cheques (in British pounds or US dollars) should be made payable to Molecular Quantum Mechanics If paying by credit card: Name of cardholder __________________________ Expiry date ________ Card number _________________________________ Amount ________ pounds [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From hs@ccl.net Thu Feb 2 10:06:19 1995 From: "Hellfried Schreiber" Date: Thu, 2 Feb 1995 16:04:44 +0100 Subject: 95.09.17 Int.Conf. Molecular Structural Biology To: chemistry@ccl.net >> INTERNATIONAL CONFERENCE ON MOLECULAR STRUCTURAL BIOLOGY << Organized by the Austrian Chemical Society Vienna (Austria), September 17-20, 1995 TOPICS: 1) The Impact of Molecular Biology on Structural Biology 2) Biomolecular Structure Determination a) X-Ray Diffraction b) NMR Spectroscopy 3) Dynamics and Function of Biomolecules 4) Computational Methods 5) Protein Engineering and Design Speakers include: Tom Blundell(UK), Hans-J. Boehm(D), Charles Cantor(USA), Christopher Dobson(UK), Manfred Eigen(D), Alan Fersht(UK), Robert Huber(D), Oleg Jardetzky(USA), Martin Karplus(USA), Joseph Lakowicz(USA), Paul Roesch(D), Ilme Schlichting(D), Jeffrey Skolnick(USA), Malcom Walkinshaw(CH) Posters are invited on any of the conference topics Outstanding posters will be selected for 20 minute oral presentations Abstract deadline: MAY 31, 1995 Head of Scientific Committee: P.Schuster Preliminary Participation Fees: Regular Participant 4000 ATS GOeCH Member 3500 ATS Student 2000 ATS For further information and preregistration, contact: A.Kungl Gesellschaft Oesterreichischer Chemiker AG Biophysikalische Chemie Nibelungengasse 11 A-1010 Wien, Austria Tel.: (43) 1 587249 FAX.: (43) 1 587966 e-mail: msb95@helix.mdy.univie.ac.at The scientific programme is designed to cover a broad range of disciplines in molecular structural biology. Topics will be presented in the form of plenary lectures, posters, discussions and exhibitions. Sunday, (17.9) ----------------------------------------------------------------------------- Registration Welcome Cocktail Honory Lecture by H.Neurath Monday, (18.9) ----------------------------------------------------------------------------- 1. The impact of Molecular Biology on Structural Biology C.Cantor (USA) "Application of Streptavidin and Genetically Engineered Variants" T.Blundell (GB) "Protein Super Families: Genome Analyses and Drug Discovery" 2. Biomolecular Structure Determination a) X-Ray Crystallography R.Huber (D) "Proteolytic Enzymes and Their Natural Inhibitors - New Functions and New Structures and No End in Sight" M.Walkinshaw (CH) "Structures and Biological Implications of Series of Cyclophilin-Cyclosporin Crystal Complexes" I.Schlichting (D) "Ligand Binding in Heme Proteins Studied by Kinetic X-Ray Crystallography" Tuesday (19.9.) ----------------------------------------------------------------------------- b) NMR Spectroscopy O.Jardetzky (USA) "Flexibility and Function in a DNA Binding Protein - the Trp-Repressor of E.Coli" P.Roesch (D) "The Structure of Iron-Sulfur Proteins in Solution" C.Dobson (GB) "The Structural Basis of Protein Folding" 3. Dynamics and Function of Biomolecules J.Lakowicz (USA) "Fluorescence Spectroscopic Studies of the Structure and Dynamics of Biomolecules" W.Kuehlbrandt (D) "Structure Determination of Membrane Proteins by High-Resolution Electron Microscopy" H.Frauenfelder (USA) "Dynamics and Function of Biomolecules" Wednesday (20.9.) ----------------------------------------------------------------------------- 4. Computational Methods M.Karplus (USA) "Simulations of Protein Folding From the Native to the Denatured State and Back Again" J.Skolnick (USA) "A Hierarchial Approach to the Prediction of Protein Structures" H.-J.Boehm (D) "New Computational Tools for Structure Based Drug Design" 5. Protein Engineering and Design A.Fersht (GB) "Pathways of Protein Folding" L.Presta (USA) "Protein Engineering of Immunoglobulins and Immunoglobulin-Like Domains" M.Mutter (CH) "De Novo Protein Design" CALL FOR POSTERS ----------------- All those intending to participate in the conference are invited to submit posters presenting original work. Abstracts prepared according to the instructions given below should arrive NOT LATER THAN JUNE 30th, 1995. The authors will be informed about the provisional acceptance in July, 1995. The presentation of the posters will be finally approved and thus the contribution included in the Book of Abstracts when at least one of the registers before August 1st, 1995. Contributors of outstanding posters will be chosen by the scientific committee to give a 20 minute lecture. Head of Scientific Committee: P.Schuster EXHIBITON: --------- An exhibition of instruments, accessories, software, literature and other items is planned. Companies interested in displaying their products are kindly requested to contact the conference secretariat. INDUSTRIAL SATELLITE MEETING: ----------------------------- A half day industrial symposium is planned. Those companies who are interested in presenting up-to-date results obtained on their products in the form of 20 minute lectures are kindly requested to contact the conference secretariat. Registration Fees (before August 1): Regular Participant 4000 ATS GOeCH Member 3500 ATS Student 2000 ATS The registration fee includes the Book of Abstracts, the welcome cocktail and buffet, the invitation to the Viennese Rathaus, a ticket for the piano concert, coffee breaks and tram tickets. If your are interested in a folder of the second announcement including a registration form and the social program, please contact: A.Kungl Gesellschaft Oesterreichischer Chemiker AG Biophysikalische Chemie Nibelungengasse 11 A-1010 Wien, Austria Tel.: (43) 1 587249 FAX.: (43) 1 587966 e-mail: msb95@helix.mdy.univie.ac.at +-----------------------------------------------------------------------------+ | | | Hellfried Schreiber, Ph.D. | | | +---------------------------------------+-------------------------------------+ | | | | Institute for Theoretical Chemistry | | | Theoretical Biochemistry Group | Mail: hs@helix.mdy.univie.ac.at | | Waehrigerstrasse 17 | Voice: +43 1 40480 - 618 | | A-1090 Wien, Austria, Europe | FAX: +43 1 4028525 | | | | +-----------------------------------------------------------------------------+ [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From mike@ibmchim1.ch.unito.it Fri Jan 27 08:42:15 1995 From: Date: Fri, 27 Jan 1995 13:44:41 +0100 Message-Id: <9501271244.AA14592@ibmchim1.ch.unito.it> To: chemistry@ccl.net Subject: 95.09.17 Electronic Structure of Solids, Torino Human Capital and Mobility Network DEVELOPMENTS AND APPLICATIONS OF THE HARTREE-FOCK METHOD IN MATERIALS SCIENCE Network School Hartree-Fock Theory of the Electronic Structure of Solids 17-27 September 1995, Villa Gualino, Torino, Italy Organizing Committee : Prof. R. Dovesi (Torino, Italy) Prof. P. D'Arco (Paris) Dr.V.R. Saunders (Daresbury, UK) Prof. W. Weyrich (Konstanz,Germany) AIM The aim of the school is to give the theoretical background to the Hartree-Fock method for the calculation of the electronic structure in periodic systems, together with practical instruction in the use of this technique. The target audience consists of postgraduate and postdoctoral chemists and physicists. The number of students will be limited to 35. The morning sessions will be devoted to presentations by experts in various aspects of the field, which are outlined below. The afternoons will be dedicated to practical sessions, where examples are worked through in detail, and relevant software demonstrated. The practical sessions will make use of on-site workstations, and other computers (CRAY YMP, CRAY C90, CRAY T3D) both within the University of Torino, and beyond (for example, specialist massively-parallel hardware in Bologna, Edinburgh and Daresbury). THE MORNING SESSION The topics for the morning sessions are as follows: - Crystalline geometry and symmetry. To include an explanation of space group notation. - Reciprocal Space. To include a discussion of Bloch's theorem and periodic boundary conditions. - Hartree-Fock theory under periodic boundary conditions. To include sampling of reciprocal space and the determination of the Fermi energy. - The treatment of exchange terms. The treatment of coulomb terms. - Selection and optimization of basis sets. - The exploitation of point and translational symmetry. - Direct versus orthodox implementations of the theory. - Implementation on parallel computers. - The Unrestricted Hartree-Fock scheme. - A posteriori correlation to the Hartree-Fock energy. - Implementation of a periodic LCAO density-functional scheme. - Defects and surfaces: supercell, embedded cluster and saturated cluster techniques. - The topological analysis of the electron density distribution. - Electron momentum distributions, Compton scattering experiments. - The calculation of X-ray structure factors. - The electrostatic potential and related quantities. - Elastic properties and phonons. - Crystal response theory - the dielectric tensor. - The simulation of the effect of pressure. - The simulation of the effect of temperature. - Neutron scattering experiments. - Magnetic properties: experiments and calculations. THE AFTERNOON SESSION The afternoon sessions will consist largely of investigations and problem-solving exercises, often requiring that the student has access to state-of-the-art software. The CRYSTAL95 and two DF codes (PW and LAPW) will be available for use. The general aim is to broaden and deepen the knowledge imparted in the morning sessions. These exercises will be carried out under the supervision of the lecturers. Some typical examples follow: - The convergence of lattice sums in direct space. - Integration in reciprocal space. - Understanding crystal structure and symmetry via a graphical user interface. - The graphical display of crystalline properties. - Basis set optimization. - Calculation of the bulk modulus of a simple crystal. - Hartree-Fock versus Density Functional calculations. - Matrix diagonalization techniques - a cross comparison. - The calculation and interpretation of Compton profiles in a simple ionic crystal. - The topological analysis of the charge density of a simple molecular crystal. - The interpretation of the density of states in a transition metal oxide. - Can Hartree-Fock eigenvalues be used to interpret experimental spectra? - The calculation of X-ray structure factors for a simple system and comparison with experiment. LECTURERS E. Apra' N.M. Harrison M. Rasetti T. Asthalter M. Leslie R. Resta M. Catti A. Lichanot C. Roetti M. Causa' W. C. Mackrodt V.R. Saunders A. Dal Corso J.P. Malrieu K. Schwarz P. D'Arco R. Orlando M.D. Towler R. Dovesi F. Parmigiani P. Ugliengo J.B. Forsyth U. Pietsch D. Viterbo C. Gatti C. Pisani W. Weyrich Additional information can be obtained from: EEC School 1995 - Prof. Roberto Dovesi Theoretical Chemistry Group -University of Torino Via Giuria 5 - I 10125 - Torino - Italy Phone: +39-11-6707564 FAX: +39-11-6707855 e-mail: eec95@ibmchim1.ch.unito.it LOCATION The school will be held at Villa Gualino, a conference centre located in a picturesque park on a hill overlooking Torino and the river Po. Villa Gualino is a few minutes from the historic centre of Torino. Public transport facilities connect the city with the international airport (Caselle). The cost of the school will be 1.600.000 Italian lire (single room) and 1.350.000 (double room) for university researchers, and 2.400.000 for others. The total fee for the summer school includes food, lodging and a small tuition fee. It is assumed that the majority of students can find their own financial source to cover expenses, but a small number of bursaries will be available. Please inform us if you wish to apply for such support. It would be wise to investigate other possible means of covering expenses however, since the number of such applications is certain to be much larger than the number of available bursaries. The number of students will be limited to around 35. Participation cannot therefore be guaranteed for all applicants. Please indicate your interest by returning the attached form no later than February 15th, 1995. A second circular will be sent out to those who reply by this date. ---------------------------------------------------------- Name _________________________________________________ Affiliation _________________________________________________ Address _________________________________________________ E-mail _________________________________________________ FAX Phone _________________________________________________ Please send circular and registration form ___ I need a letter of invitation to receive travel funds ___ I need to apply for a bursary ___ I plan to attend with 40% ___ 80% ____ 100% ____ probability [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From pfuentea@abello.seci.uchile.cl Mon Nov 14 08:52:22 1994 From: Date: Mon, 14 Nov 1994 10:42:55 -0600 (CST) Subject: 95.09.25 XXII Int. Conf. QUITEL-95 To: chemistry@ccl.net Message-Id: XXII International Conference QUITEL-95 September 25-29, 1995 Pucon, CHILE First Announcement: The XXII version of QUITEL ( Congreso Internacional de Quimicos Teoricos de Expresion Latina) will be held in Pucon, Chile, September 25-29, 1995. The meeting aims to bring together scientist interested in the basic aspects of theory and applications in chemistry and physics. The scientific program will include plenary lectures,oral contributions and poster sessions. Detailed information and registration forms can be obtained sending e-mail to: P. Fuentealba: pfuenta@abello.seci.uchile.cl A. Aizman: aaizman@loa.disca.utfsm.cl [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chem-all-request@mailbase.ac.uk Mon Feb 6 15:11:45 1995 Date: Mon, 6 Feb 1995 15:15:49 +0100 (MET) From: ANDREA SALTELLI To: chem-all@mailbase.ac.uk Subject: 95.09.25 THEORY AND APPLICATIONS OF SENSITIVITY ANALYSIS March 1st deadline for abstract submission is approaching for the International Symposium on THEORY AND APPLICATIONS OF SENSITIVITY ANALYSIS OF MODEL OUTPUT IN COMPUTER SIMULATION (SAMO '95) Hotel Villa Carlotta, Belgirate (I), 25th-27th September 1995. Organised by The European Commission DG XII/F, RTD Action: Energy, and by the Joint Research Centre, Environment Institute. Background The objective of the symposium is to bring together people from different disciplines involved in practical and theoretical aspects of sensitivity analysis and to review the present state of the art. Sensitivity Analysis of Model Output (SAMO) investigates the relative importance of input model parameters in determining model predictions. This usually involves numerical experiments performed on computational models. SAMO is often performed together with, or as part of, uncertainty analysis, whereby the uncertainty in model predictions is characterised. It can also be used for screening active factors in systems with many uncertain parameters. SAMO may be crucial in model verification and quality assurance, model calibration in the presence of uncertainties, and model comparison and benchmarking. Sensitivity analysis can be applied to all branches of modelling and computer experiments. Its development is very much application driven. New strategies for numerical experiments in SAMO are being put forward by mathematicians and statisticians, as well as by chemists, physicists, engineers and economists. The symposiumis is intended as a cross-fertilisation exercise, bringing together scientific communities active in SAMO and in its fields of application from different disciplines and countries. Programme The symposium is organised by the European Commission, DG XII/F5, Nuclear Fuel Cycle - Radioactive Waste, and by the Environment Institute of the Joint Research Centre. The conference facility is the Hotel Villa Carlotta, in Belgirate on Lake Maggiore (I), and the symposium will last two and a half days, from 9.00 on Monday 25th to noon Wednesday 27th of September 1995. The provisional outline of the conference sessions is: -Identifying active factors in large batches. Sampling strategies and parameter screening. -Importance measures, Fourier Amplitude Sensitivity Test and sensitivity indices. -Correlation / regression based techniques and response surface replacement. -Other strategies for sensitivity analysis, eg FORM (reliability analysis applied to SAMO), differential analysis, two sample tests, sensitivity analysis for stochastic differential equations,...). Papers are also elicited on the relation of sensitivity to uncertainty analysis. Invited Papers "Sampling methods and sensitivity analyses for large parameter sets", from T. H. Andres, of AECL Canada, Whiteshell Establishment, CAN. "Probabilistic sensitivity measures as applied to saturatedand unsaturated subusurface flow and transport", from J. Cawlfield, Ming-Chee Wu, J. Piggott, and S. Boateng, Department of Geological and Petroleum Engineering, University of Missouri at Rolla, USA. "Sensitivity analysis in the presence of stochastic and subjective uncertainty", from J. C. Helton, Department of Mathematics, Arizona State University, Tempe, AZ, USA. "On benefits and drawbacks of customary sensitivity measures", from E. Hofer and B. Krzykacz-Hausmann, Gesellschaft fur Anlagen und Reaktorsicherheit (GRS), Garching, D. "Global sensitivity indices in nuclear safety problems", from T. Homma, Institute of Nuclear Safety, Nuclear Power Engineering Cooperation, Tokyo, J. "Sensitivity, uncertainty and decision analyses in the prioritization of research", from S. C. Hora, University of Hawaii at Hilo, Hawaii, USA. "Sensitivity analysis, uncertatinty analysis, and validation: a survey of statistical techniques and case studies ", from J. P. C. Kleijnen, Department of Economics. of the Tilburg University, NL. "Application of FAST to a closed ecosystem model", from D. Liepman, University of California, Mechanical Engeneering Department., Berkeley, USA. "The EVEREST project : Sensitivity analyses of geological disposal systems", from J. Marivoet, CEN/SCK, Mol, (B), P. Escalier des Orres and J. M. Gomit, CEA-IPSN, Fontenay-aux-Roses (F), J. Wibin, CEN/SCK, Mol, (B), J. Prij, ECN, Petten (NL) and K.H. Martens, GRS Koln, (D). "A sequential method for assessing prediction uncertainty", from M. D. McKay, Statistics Group, Los Alamos National Laboratory, Los Alamos, NM USA. "Identification of critical variables and functions in chemical systems", from H. Rabitz, Chemistry Department, Princeton University, USA "Sensitivity analysis for probabilistic safety assessment: PSACOIN Level S", from P. C. Robinson, Intera Information Technologies Ltd., UK. "Testing and assessment of environmental models", from M. Scott, Department of Statistics, University of Glasgow, UK. "Sensitivity analysis of nonlinear models using sensitivity indices", from I. M. Sobol', Institute for Mathematical Modelling of the Russian Academy of Science, Moscow, CIS. "Sensitivity analysis using Lyapunov exponents: Application to chemical reactors", from F. Strozzi, V. Calenbuhr, M. A. Alos, and J. M. Zaldivar, Safety and Technology Institute of the JRC, Ispra, EC. Participation The present announcement is being sent to about 3,000 addresses, including universities, research institutes, international groups active in computer experiments and sensitivity analysis practitioners. The addressees are invited to distribute the announcement to other scientists active or interested in the field. The symposium's target is between 40 and 50 papers. Posters will be also accepted. Since the number of participants is limited to about one hundred, preference will be given to those presenting a paper. English will be the working language of the symposium. Papers Papers will be presented in oral (20+5min) and poster (height=150 cm, width 100 cm board area) sessions. Authors should send one page abstract in English according to the following format: Title, Author(s), Organisation, Text, on DIN A4 paper, with all margins not less than 4 cm. Abstract should reach the symposium secretariat (c/o A. Saltelli, JRC - TP 321, Environment Institute, I-21020 Ispra (VA), Italy by: March 1st, 1995. Paper acceptance or rejection shall be notified to the Authors by May 1st, 1995. Extended 3 page abstracts shall be required by July 1st, 1995. The final papers, to go in the conference proceedings, should reach the secretariat two months after the symposium, by the end of November, 1995. Proceedings The proceedings will be published by the EC. A selected subset of the contributions will be submitted to the Journal of Statistical Computation and Simulation, to form a special issue of that journal after proper review. Registration Participants should return the annexed registration form by March 1st, 1995 at the latest. Registration fee The participation fee will be LIT 500,000 (~260 ECU, ~315 US$ at present changes) and will cover lunches, one social dinner, coffee breaks and transportation by special bus service on arrival and departure, and should reach the symposium organisation before July 1st, 1995. Hotel expenses will be covered by participants. A 15% reduction (LIT 425,000 instead of LIT 500,000) will be given to registrations made in advance of May, 1st, 1995. Payment may be made by either (a) International money order payable to "European Commission, JRC - Ispra" sent to the symposium secretariat, and the indication SAMO'95 under "Motive for Payment") or (b) Bank transfer addressed to: Banca Nazionale del Lavoro (BNL) di Varese, account 5500/SAMO'95 c/o CCR Ispra (I) (Beware: SAMO'95 specification is essential for a successful registration). An additional 50,000 LIT will be charged for registrations received after July 1st, 1995. Hotel accommodation Accommodation for the participants will be available in the Hotel Villa Carlotta or in the nearby Hotel Milano at the following daily rates (bed and breakfast): Hotel Villa Carlotta: single Lit. 115,000; double Lit. 185,000. Hotel Milano: single Lit. 88,000; double Lit. 148,000. An accommodation form will be sent to all participants together with the symposium programme. Access to Belgirate Belgirate is located on the west bank of Lago Maggiore, between Arona and Stresa, about 80 km north-west of Milano. It may be reached as follows: By road: arriving from the north take the Simplon, Saint Gotthard or San Bernardino tunnels. From the west, south-west use the motorway (A26) going from Genova - through Alessandria - to Gravellona Toce. >From Lilano take the motorway "Laghi", A8, direction Varese (initially), then directions Genova - Gravellona Toce. By Train: the nearest main stations are in Stresa and Arona, on the Simplon line serviced by trains from Milano Centrale and Porta Garibaldi stations. Other trains are available from Genova and Lausanne. By plane: there are two airports in Milano: Linate and Malpensa. Bus services are available from the airport to Milano Centrale station. Special bus services will be organised on September 24th, leaving Milano Malpensa Airport at 12.00 am., Milano Linate Airport at 6.00 pm., and Milano Centrale railway station 6.45 p.m., and on September 27th, leaving the symposium at 3.00 p.m., to reach Milano Centrale railway station and Milano Malpensa and Linate airports. General Information The symposium programme will be sent to the registered participants by July 15th, 1995 at the latest. additional information can be obtained by contacting: Organising Committee G. Cottone, EC, DG XII/F5, Energy, Brussels (B), telephone +32 2 29 51 589,facsimile +32 2 29 54 991 A. Saltelli, JRC/EI, Ispra (I), telephone +39 332 78 9696, facsimile +39 332 78 5466, e_mail: andrea.saltelli@jrc.it D. Schlittenhardt, JRC Public Rel.+Publ. Unit, Ispra (I), telephone +39 332 78 9370, facsimile +39 332 785818 Andrea Saltelli Environment Institute (EI) Commission of the European Communities Joint Research Centre TP 321 21020 ISPRA(VA) ITALY Tel: +39-332-789686 Fax: +39-332-785466 E-mail: SMTP: andrea.saltelli@ei.jrc.it X400: C=IT;A=GARR;P=CCRISPRA;O=CCR;OU=EI;S=ANDREA;G=SALTELLI Andrea Saltelli Environment Institute (EI) Commission of the European Communities Joint Research Centre TP 321 21020 ISPRA(VA) ITALY Tel: +39-332-789686 Fax: +39-332-785466 E-mail: SMTP: andrea.saltelli@ei.jrc.it X400: C=IT;A=GARR;P=CCRISPRA;O=CCR;OU=EI;S=ANDREA;G=SALTELLI Andrea Saltelli Environment Institute (EI) Commission of the European Communities Joint Research Centre TP 321 21020 ISPRA(VA) ITALY Tel: +39-332-789686 Fax: +39-332-785466 E-mail: SMTP: andrea.saltelli@ei.jrc.it X400: C=IT;A=GARR;P=CCRISPRA;O=CCR;OU=EI;S=ANDREA;G=SALTELLI Andrea Saltelli Environment Institute (EI) Commission of the European Communities Joint Research Centre TP 321 21020 ISPRA(VA) ITALY Tel: +39-332-789686 Fax: +39-332-785466 E-mail: SMTP: andrea.saltelli@ei.jrc.it X400: C=IT;A=GARR;P=CCRISPRA;O=CCR;OU=EI;S=ANDREA;G=SALTELLI Andrea Saltelli Environment Institute (EI) Commission of the European Communities Joint Research Centre TP 321 21020 ISPRA(VA) ITALY Tel: +39-332-789686 Fax: +39-332-785466 E-mail: SMTP: andrea.saltelli@ei.jrc.it X400: C=IT;A=GARR;P=CCRISPRA;O=CCR;OU=EI;S=ANDREA;G=SALTELLI [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@ccl.net Fri Apr 21 13:57:20 1995 From: jacque@isadora.albany.edu (Jacque Fetrow) Subject: 95.09.28 Albany Conference-Computational Biology To: chemistry@ccl.net Date: Fri, 21 Apr 95 11:22:15 EDT 3rd Albany Conference on Computational Biology "Phylogenetic & Structural Relationships Among Proteins" September 28-October 1, 1995 Rensselaerville Conference Center, Rensselaerville, NY This interdisciplinary meeting will be the third in our series of Albany Conferences on Computational Biology, and will be held September 28 - October 1, 1995 in Rensselaerville near Albany, New York. Like the two predecessors ("Converging Approaches in Computational Biology" in 1990 and "Patterns of Biological Organization" in 1992), the aim of this conference is to explore the computational tools and approaches being developed in diverse fields within biology, with emphasis this year on phylogeny as apparent in relationships on the molecular level. The conference will be designed to provide an environment for a frank and informal exchange among scientists and mathematicians that is not normally possible within the constraints of topical, single-discipline meetings. The theme of the conference, "Phylogenetic and Structural Relationships Among Proteins", will be developed in five sessions: 3-D Structural Relationships Among Proteins, Sequence-Structure Interface, Data Bases, and Phylogenetic Methods and Protein Trees (I,II). Leading specialists in the various disciplines have been invited, with the degree of involvement in novel computational approaches as one of the most important criteria of selection. Speakers will include: Steven Benner: ETH, Zurich, Switzerland Stephen Bryant: NIH, Computational Biology Branch Cyrus Chothia: MRC, Cambridge, England G. Brian Golding: McMaster University, Hamilton, Ontario David Hillis: University of Texas, Austin, TX Charles Lawrence: Wadsworth Center, Albany, NY Peter Munson: NIH, Analytical Biostatistics Section Caro-Beth Stewart: University at Albany Arlin Stoltzfus: Dalhousie Univ, Halifax, Nova Scotia Joel Sussman: Brookhaven National Lab, Protein Data Bank David Swofford: Smithsonian Institution, Washington, DC Shoshana Wodak: Univ Libre de Bruxelles Brussels, Belgium For further details, see the WWW document http://www.cs.albany.edu/albany_conference95 Registration information also can be obtained by directly contacting the conference coordinator: Carole A. Keith Center for Molecular Genetics & 1995 Albany Conference BIO 126 University at Albany 1400 Washington Avenue Phone: 518/442-4327 Albany, NY 12222 USA FAX: 518/442-4354 Email: carole@cnsibm.albany.edu Information about the meeting sessions and format can be obtained from the following members of the organizing committee: Joachim Frank (co-chair), Wadsworth Center 518-474-7002 joachim@orkney.ph.albany.edu Carmen Mannella (co-chair), Wadsworth Center 518-474-2462 carmen@orkney.ph.albany.edu Jacquelyn Fetrow 518-442-4389 jacque@isadora.albany.edu Charles Lawrence, Wadsworth Center 518-473-3382 lawrence@wadsworth.ph.albany.edu Caro-Beth Stewart, University at Albany 518-442-4342 cs812@csc.albany.edu [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From DFT95@FRMOP22.CNUSC.FR Wed Nov 9 06:16:39 1994 From: Date: Wed, 09 Nov 1994 12:14 +0000 Subject: 95.09.29 DFT INTERNATIONAL CONFERENCE: PARIS 1995 To: "Ohio Supercomputer Center, Chemistry" Message-id: <"94-11-09-12:14:51.33*DFT95"@FRMOP22.CNUSC.FR> Content-transfer-encoding: 7BIT 6th INTERNATIONAL CONFERENCE ON THE APPLICATIONS OF THE DENSITY FUNCTIONAL THEORY IN CHEMISTRY AND PHYSICS AUGUST 29th - SEPTEMBER 1st 1995 PARIS (FRANCE) FIRST CIRCULAR The 6th edition of the International The SECOND CIRCULAR, containing Conference on the Applications of informations about registration the Density Functional Theory in fees, possible financial support Chemistry and Physics will be held in and accomodation, will be mailed Paris, August 29th - September 1st 1995. at the end of February 1995 to The meeting aims to bring together all who have returned the attached scientists interested in the basic pre-registration form before aspects of the theory, methodological January 15th 1995. developments and applications in The Scientific Program will include chemistry, biochemistry and physics. plenary lectures, oral contributions and a poster session. To receive the next mailing, return the questionnaire by mail or fax to: Dr. A. Goursot Ecole de Chimie 8, rue de l'Ecole Normale 34053 Montpellier, Cedex France fax: (33)-67 14 43 49 e-mail: dft95@frmop22.cnusc.fr The following speakers have already Scientific Committee agreed to present an invited paper: A. Bencini, Univ. Firenze (I) A. St-Amant (Canada) C. Daul, Univ. Fribourg (CH) E. J. Baerends (The Netherlands) W. Kohn, Univ. California (USA) R. Car (Switzerland) J. A. Pople, Northwestern Univ. (USA) D. Case (U.S.A.) N. Russo, Univ. Calabria (I) M. Cohen (U.S.A.) V. Smith, Queen's Univ. (CA) P. Fantucci (Italy) T. Ziegler, Univ. Calgary (CA) B. Johnson (U.S.A) M. Levy (U.S.A.) Organizing Commette R. Parr (U.S.A) M. Allavena, Univ. Paris VI J. Perdew (U.S.A.) C. Bureau, CEA, Paris D. Salahub (Canada) H. Chermette, Univ. Lyon I K. Schwartz (Austria) A. Goursot, ENSC, Montpellier C. Umrigar (U.S.A) J. Langlet, Univ. Paris VI J. Weber (Switzerland) C. Mijoule, Univ. Paris VI W. Yang (U.S.A.) A. Savin, Univ. Paris VI Complementary information can also be asked to: H. Chermette: cherm@frcpn11.in2p3.fr A. Goursot: dft95@frmop22.cnusc.fr C. Mijoule: cm@dim.jussieu.fr _____________________________________________________ DFT 95 pre-registration form Paris, August 29 - September 1, 1995 Name Affiliation Address Fax E-mail Probability of attending 90% 50% 10% Number of accompanying persons Wish to present poster Yes No oral Yes No [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@ccl.net Wed Feb 1 15:01:42 1995 Date: Wed, 1 Feb 95 20:40:44 +0100 From: Herbert Homeier (t4720) To: CHEMISTRY@ccl.net Subject: 95.10.13 Symposium Theoretische Chemie/Elektronenstrukturmethoden the following pointer to a conference (language: German) may be of interest also for you. Herbert Homeier >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> 31. Symposium fuer Theoretische Chemie 10-13 Oktober 1995 in Loccum Elektronenstrukturmethoden f"ur gro{\ss}e Systeme Voranmeldung: bis 15.3.1995 Veranstalter: Prof. Dr. K. Jug Theoretische Chemie Universit"at Hannover Am Kleinen Felde 30 D-30167 Hannover Telefon: 0049/511/762-5445 Telefax: 0049/511/762-5939 Email: Loccum@Nov.Theochem.Uni-Hannover.DE Weitere Informationen dazu im WWW: http://ws2.theochem.uni-hannover.de/loccum.html [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From flores@siam.org Fri Jan 27 10:09:14 1995 Date: Fri, 27 Jan 95 10:05:57 EST Message-Id: <9500277912.AA791230159@siam.org> To: chemistry-request@oscsunb.ccl.net Subject: 95.10.23 SIAM Annual Meeting (Charlotte, NC) 1995 SIAM Annual Meeting October 23-26, 1995 Adam's Mark Hotel Charlotte, North Carolina CALL FOR PARTICIPATION The 1995 SIAM Annual Meeting will focus on computational science and engineering -- its applications, and the interdisciplinary interactions that yield new perspectives on research, education, and the contribution of mathematics to science and industry. The meeting will highlight the role of mathematics and computation in the areas of control of large systems, environmental modeling, multi-disciplinary design optimization, and biology and chemistry. The meeting will also emphasize the role of numerical algorithms and software in computational science and engineering. The ever-increasing role of computation in these fields has led many institutions to install interdisciplinary degree programs that focus on computational science. TOPICS AND INVITED PRESENTATIONS Control of Large Systems Some Results and Some Open Questions in the Control of Distributed Systems J.-L. Lions, College de France Computational Science and Engineering Education Experience with Electronic Textbooks for Computational Science and Parallel Programming Education Dennis Gannon, Indiana University, Bloomington (Title to be determined) Gene H. Golub, Stanford University Computational Chemistry/Biology Mathematics Problems Suggested by Computational Statistical Mechanics Hans C. Andersen, Stanford University The Topology of DNA De Witt Sumners, Florida State University Multidisciplinary Design Optimization Industrial Strength Optimization Paul D. Frank, Boeing Computer Services Numerical Algorithms Computing Fluid Flows in Complex Geometry Marsha Berger, New York University Environmental Modeling Adaptive Projection Methods for Low Mach Number Flows John B. Bell, Lawrence Livermore National Laboratory Minisymposia Minisymposia are sessions consisting of four presentations on a single topic that is consistent with the meeting themes. Following is a partial list of minisymposia and organizers: Finite Element Methods in Mechanics Susanne C. Brenner, University of South Carolina, Columbia Topology of Macromolecules De Witt Sumners, Florida State University Molecular Dynamics Tamar Schlick, New York University Computations in Image Reconstruction and Restoration Robert J. Plemmons, Wake Forest University Numerical Solution of Optimal Control Problems Ekkehard W. Sachs, Universitat Trier, Germany Multidisciplinary Design Optimization Natalia Alexandrov, NASA Langley Research Center Are You Interested in Organizing a Short Course? SIAM short courses provide introductions to a timely topic in mathematics, scientific computing and their applications. Short courses are typically one- day long, and are designed to complement one of the meeting themes. Proposals to organize a short course for this meeting, are subject to approval by the organizing committee and SIAM. To obtain a short course proposal form and guidelines, send your request by e-mail to meetings@siam.org. Proposals are due by April 14, 1995. How to Contribute You are invited to contribute a presentation at the SIAM annual meeting in one or more of the following formats: Contributed Presentations in Lecture or Poster Format A lecture consists of a 12-minute presentation with an additional three minutes for discussion. A poster presentation consists of the use of visual aids, such as 8-1/2" x 11" sheets, mounted on a 4'x6' poster board. A poster session is two hours long. Each contributor must submit a brief abstract not exceeding seventy-five words on a SIAM abstract form. Deadline for submission of abstracts: May 15, 1995. Contributed Minisymposia A minisymposium consists of four 25-minute presentations with an additional five minutes for discussion. Prospective organizers are asked to submit a proposal consisting of a title, a description (not exceeding one-hundred words), and a list of speakers and titles of their presentations. Each minisymposium speaker must submit a seventy-five word abstract. Proposals to organize a minisymposium are encouraged, but not limited to be in line with the main conference themes. Deadline for submission of minisymposium proposals: April 14, 1995. Electronic Mail Response and Submission To obtain an abstract form and a minisymposium proposal form, and to submit your abstracts and minisymposium proposals by electronic mail, send your requests and submissions to meetings@siam.org. Plain TeX or LaTeX macros are available. You may continue to submit abstracts in hard copy form if you wish. Mail it to SIAM, Attention: Conference Department, 3600 University City Science Center, Philadelphia, PA 19104-2688. Organizing Committee Danny C. Sorensen (Chair) Rice University John E. Dennis, Jr. Rice University Carl T. Kelley North Carolina State University Barbara L. Keyfitz University of Houston Ahmed H. Sameh University of Minnesota, Minneapolis L. Ridgway Scott University of Houston Daniel D. Warner Clemson University [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@ccl.net Thu May 11 18:57:07 1995 Date: Thu, 11 May 95 17:34:51 -0500 From: jerzy@tiger.jsums.edu (Jerzy Leszczynski) To: CHEMISTRY@ccl.net Subject: 95.11.03 Current Trends in Computational Chemistry Dear Colleague: We are pleased to announce the 4th conference on CURRENT TRENDS IN COMPUTATIONAL CHEMISTRY. The symposium organized by Jackson State University will cover all areas of Computational Chemistry as well as Quantum Chemistry. The local host of the conference is US Army Engineer Waterways Experiment Station in Vicksburg. The meeting will be held at the Holiday Inn of Vicksburg (40 miles west from Jackson), Mississippi on November 3 & 4, 1995. The format consists of a series of plenary lectures and poster presentations on Friday and Saturday followed by a banquet on Saturday evening. In addition a welcoming reception and poster presentations are scheduled on Friday night. There will be talks covering applications as well as theory. We are planning to publish extended abstracts (up to 4 pages) of all invited talks and poster presentations. Original scientific contributions will be published in the special issue of the international journal "STRUCTURAL CHEMISTRY". The manuscripts should be submitted in triplicate upon the arrival at the registration desk. The submitted papers will follow the regular refereeing procedure. Enclosed are Announcement Poster, a registration form and a housing information. The deadline for registration and abstract submission is September 15, 1995. Sincerely, Jerzy Leszczynski Address:Jerzy Leszczynski, Jackson State University, Dept of Chemistry, 1400 JR Lynch St., Jackson, MS - 39217. Phone: (601) 973-3482 Fax: (601) 973-3674. E-Mail : jerzy2@iris5.jsums.edu. PROGRAM The program will include invited papers and contributed posters in all areas of Quantum and Computational Chemistry. INVITED SPEAKERS Martin Head-Gordon University of California Berkeley Kendall Houk University of California Los Angeles Andrew Komornicki Polyatomics Research Institute Alfred H.Lowrey Naval Research Laboratory Vincent B.McKoy California Institute of Technology William H.Miller University of California Berkeley Vincent Ortiz University of New Mexico Eiji Osawa Toyohashi University of Technology Paul v.R. Schleyer Universitat Erlangen-Nurnberg Isaiah Shavitt Ohio State University Jeffery Skolnick Scripps Research Institute John Stanton University of Texas at Austin Registration form: 4th Conference on CURRENT TRENDS IN COMPUTATIONAL CHEMISTRY NOVEMBER 3 & 4, 1995, Jackson, Mississippi 1. NAME: MAILING ADDRESS TELEPHONE: FAX: E-MAIL: 2. If you wish to present a poster, please indicate the title below. All abstracts are due September 15, 1995 (up to 4 pages in length, presenting author underlined, photo-ready quality, in duplicate) to ensure publication in the Conference Materials. TITLE: AUTHORS: 3. Conference materials, special issue of the "STRUCTURAL CHEMISTRY", banquet and reception fee, all meals from breakfast on Friday through dinner on Saturday, cofee and refreshments are included per paid participant. Make checks payable to : Conference on "Current Trends in Computational Chemistry" in accord with the fee structure listed below. Registration fee before September 15, 1995, $125.00 $------- Registration fee thereafter, $ 175.00 $------- Registration fee at student discount, $50.00 $------- 5. HOUSING: The organizers will not make housing reservations. In order to reserve a room at a special conference rate of $50.00-$60.00 per room call Holiday Inn of Vicksburg, 3330 Clay Street, Vicksburg, Ms-39180. Phone (601)636-4551, Fax:(601)636-4552. The reservation should be arranged with the Holiday Inn before October 15, 1995. I do ------- do not ------- plan to stay at the conference hotel. I do ------- do not ------- plan submit a paper to the special issue of "STRUCTURAL CHEMISTRY" ----------------- signature Please type all entries and return to Jerzy Leszczynski, Department of Chemistry, Jackson State University. P.O.Box 17910, Jackson, MS 39217. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@ccl.net Fri May 5 11:53:14 1995 Date: Fri, 5 May 95 10:16:37 -0500 From: smb@smb.chem.niu.edu (Steven Bachrach) To: CHEMISTRY@ccl.net Subject: 95.11.06 2nd Electronic Computational Chemistry Conference Preliminary Announcement of the 2nd Electronic Computational Chemistry Conference (ECCC-2) Following on the overwhelming success of the First Electronic Computational Chemistry Conference, held in Novemeber 1994, which attracted 74 papers and over 325 participants, we are pleased to announce that the Second ECCC will be held November 6 - December 1, 1995. This will be an electronic conference devoted to any and all aspects of computational chemistry - from ab initio calculations to drug design to molecular dynamics, etc. As before, this conference will be held entirely on the Internet, this time exclusively through the World-Wide Web. We have designed a new interface to the conference, eliminating the need for email. Discussions of the papers will proceed using a form-based interface. This system allows each participant total control over what messages to read and eliminates the mass mailings that slowed down ECCC-1. We also plan on mirroring the conference in Europe to assist access for our European participants. Complete instructions on how to register, prepare an abstract and submit a paper will be announced in June. Those of you who would like to participate should make sure to obtain a recent WWW browser, such as Netscape 1.1b3 or Mosaic 2.6 in preparation of the conference. Complete instructions on how to configure these browsers for the ECCC will be forthcoming. We have not yet finalized plans on publishing the proceedings of ECCC-2 but we are committed to publishing them in some form. We are happy to recieve any suggestions or comments on this issue. For your information, publication of the Proceedings of the First ECCC on CDROM is expected in August 1995. Further information will be announced through the Computational Chemistry List, CHEMINF-L, and on the NIU WWW server (http://hackberry.chem.niu.edu:70/homepage.html) or feel free to contact me (Steven Bachrach) directly with your questions and comments at smb@smb.chem.niu.edu We look forward to another exciting conference in November! Steven Bachrach Department of Chemistry Northern Illinois University DeKalb, Il 60115 Phone: (815)753-6863 smb@smb.chem.niu.edu Fax: (815)753-4802 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@ccl.net Mon Feb 13 08:53:36 1995 Date: Mon, 13 Feb 1995 16:21:08 +0330 From: "E.TAJKHORSHID" To: chemistry@ccl.net Subject: 95.11.06 12th Iranian Congress of Physiology and Pharmacology >> 12th IRANIAN CONGRESS OF PHYSIOLOGY AND PHARMACOLOGY << Organized by the Iran University of Medical Sciences in Collaboration with Iranian Society of Physiology and Pharmacology Tehran (Iran), November 6-9, 1995 ****************************************************************************** Dear Colleague: The organizing committee of the 12th ICPP is honored to invite you to participate actively in this meeting. ****************************************************************************** TOPICS (Code): 1) Adverse Drug Reactions (100) 2) Aging (Gerontology) (101) 3) Autonomic Nervous System (102) 4) Biochemistry (103) 5) Biophysics and Biomedical Engineering (104) 6) Biopharmaceutics and Pharmacokinetics (105) 7) Blood and Blood Components (106) 8) Cancer and Neoplasia (107) 9) Cellular and General Physiology (108) 10) Central Nervous Systenm (109) 11) Chemotherapeutic Agents (110) 12) Clinical Pharmacology and Therapeutics (111) 13) Comparative Physiology (112) 14) Developmental Pharmacology and Toxicology (113) 15) Drug Interaction (114) 16) Endocrine System and Reproduction (115) 17) Environmental and Exercise Physiology (116) 18) Enzymes and Enzyme Regulation (117) 19) Ethnopharmacology (118) 20) Gastrointestinal Pharmacology (119) 21) Genetics (120) 22) Heart and Circulation (121) 23) Immunology and Immunopharmacology (122) 24) Inflamnmation and Anti-Inflammatory Agents (123) 25) Local Hormones and Autocoides (124) 26) Membrane and Transport (125) 27) Nutrition (126) 28) Pathobiology (127) 29) Pharmaceutical Chemistry (128) 30) Pharmacognosy (129) 31) Receptor and Molecular Pharmacology (130) 32) Renal Physiology and Pharmacology (131) 33) Respiratory System (132) 34) Toxicology (133) 35) Veterinary Physiology and Pharmacology (134) ****************************************************************************** Free communications will be presented solely as poster presentation. Abstract deadline: MAY 31, 1995 Deadline for abstract submission: April 30, 1995 Language: English / Farsi ------------------------------------------------------------------------------ Registration Form Title: Prof/Dr/Mr/Mrs/Miss/Ms Complete Name: Sex: Degree: Institutional Affiliation: Position Held: Mailing Address: Presenting: Poster ( ) Seminar ( ) Workshop ( ) None ( ) Category Code as appeared in the topic list: 1st. Choice [ ] 2nd Choice [ ] Registration Fees: Prior to June 31, 95 300 US$ ( ) After June 31, 95 400 US$ ( ) Student* 150 US$ ( ) * Please enclose proof of your student status. Payments: Please draft the registration fee, payable to: Prof. Massoud Mahmoudian, Secretary of 12th ICPP, in Bank Melli Iran, Eskan branch, Code 271, Tehran,IRAN and mail the receipt with the registration form to the congress secretary. ------------------------------------------------------------------------------ Just for visa applicants: Father's name: Date and place of birth: Nationality: Occupation: Passport No.: Date & place of issue: Exp. date: Place where visa to be issued: Duration of staying in IRAN: ////////////////////////////////////////////////////////////////////////////// ------------------------------------------------------------------------------ You may fill and email the registration form (and your abstract) to: MASMAH73@IREARN.BITNET ------------------------------------------------------------------------------ For further information contact: Prof. M. Mahmoudian Secretary of the Congress, International Relations Dept., Iran Universioty of Medical Sciences, P.O.Box 15875/6171, Tehran, IRAN FAX: +98-21-8016207 E-MAIL: MASMAH73@IREARN.BITNET [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@ccl.net Mon Apr 10 20:09:18 1995 From: Ralph Merkle To: chemistry@ccl.net Subject: 95.11.09 Molecular Nanotechnology Conference Date: Mon, 10 Apr 1995 16:52:32 PDT CALL FOR PAPERS Fourth Foresight Conference on Molecular Nanotechnology SUMMARY: The conference will be held November 9-11, 1995, in Palo Alto. It is a multidisciplinary meeting on molecular nanotechnology, that is, thorough three-dimensional structural control of materials and devices at the molecular level. Attendees will include chemists, materials scientists, physicists, engineers, and computer scientists interested in learning about the field and participating in its development. For further information, contact foresight@cup.portal.com, or see the Web page: ftp://ftp.parc.xerox.com/pub/nano/nano4.html ANNOUNCEMENT: Fourth Foresight Conference on Molecular Nanotechnology November 9-11, 1995 Palo Alto, California Sponsor: Foresight Institute Cosponsors: Caltech Materials and Process Simulation Center USC Molecular Robotics Lab Institute for Molecular Manufacturing This conference is a meeting of scientists and technologists working in fields leading toward molecular nanotechnology: thorough three-dimensional structural control of materials and devices at the molecular level. The conference will cover topics relevant to the pursuit of molecular control, drawing from fields such as: supramolecular chemistry and self assembly proximal probes (e.g. STM, AFM) biochemistry and protein engineering computational chemistry and molecular modeling computer science (e.g. computational models, system design issues) natural molecular machines (e.g. flagellar motor, ribosome) materials science mechanical engineering (CAD) and robotics many others Developments in these fields are converging, opening opportunities for fruitful collaboration in developing new instruments, devices, and capabilities. Topics and invited speakers include: Donald Brenner, N. Carolina State Univ. Simulated Engineering of Nanostructures Richard Colton, NRL Tip Surface Interactions Eric Drexler, Institute for Molecular Manufacturing Directions in Nanotechnology William A. Goddard III, Caltech Computational Chemistry and Nanotechnology Tracy Handel, UC Berkeley Protein Design Adm. David Jeremiah, USN (Ret.), Technology Strategies and Alliances, (Topic to be announced) Ralph Merkle, Xerox PARC Design Considerations for an Assembler Charles Musgrave, MIT Chemical Synthesis of Nanomachinery Aristides Requicha, USC Molecular Robotics Richard Smalley, Rice University Nanotechnology at Rice J. Fraser Stoddart, University of Birmingham The Art and Science of Self-assembling Molecular Machines FEYNMAN PRIZE The 1995 Feynman Prize in Nanotechnology (and accompanying $10,000 award) will be presented at the meeting to the researcher whose recent work has most advanced the development of molecular nanotechnology. Nomination information is available from the Foresight Institute, or see on the Web ftp://ftp.parc.xerox.com/pub/nano/feynmanPrize.html DEMONSTRATIONS Leading vendors will demonstrate products useful in the pursuit of molecular control, including molecular modeling software and hardware, and proximal probe systems (e.g. STM). CALL FOR PAPERS Contributions on relevant topics are solicited for presentation in lecture or poster format. Potential contributors are asked to submit an abstract (200-400 words), including names, addresses, telephone and fax numbers of the author(s), email address, and an indication of whether oral or poster presentation is preferred. Papers of both kinds will be reviewed for publication. Authors will be encouraged to make their papers available electronically, and accepted preprints will be published on the Web. In choosing papers, priority will be given to (1) cogent descriptions of the state of the art in techniques relevant to the construction of complex molecular systems, (2) well-grounded proposals for multidisciplinary efforts which, if funded and pursued, could substantially advance the state of the art, and (3) reports of recent relevant research. JOURNAL & BOOK PUBLICATION OF PROCEEDINGS Proceedings of the conference will be refereed and published in a special issue of the international journal Nanotechnology and later in book form. Abstracts due June 30, 1995 Notification of acceptance August 1, 1995 Manuscripts due October 15, 1995 Abstracts should be directed to the Foresight Institute, Box 61058, Palo Alto, CA 94306, USA; fax 415-324-2497; email foresight@cup.portal.com. SITE AND ACCOMMODATIONS Conference sessions will be held at the Hyatt Hotel in Palo Alto. Accommodation arrangements should be made directly with the hotel. Reservations should be made by October 23; when making reservations, mention that you are attending the "Foresight Nanotechnology Conference" to obtain the lower conference room rate. Deposits in the amount of the first night's stay plus tax are required to guarantee reservations; these are refundable up to 6 PM on the date of arrival. Room rate: $93, single or double occupancy, plus 10% local tax. Hyatt Hotel 4219 El Camino Real Palo Alto, CA 94306 (415) 493-8000 tel (415) 858-1151 fax TRANSPORTATION The conference site is easily reached from San Francisco International Airport and San Jose International Airport. Information on ground transportation services will be mailed to registrants. REGISTRATION FORM (please print and mail or fax) Name: Title: Dr. Prof. Ms. Mr. Address: Tel.: Fax: Email: Position (programmer, professor, director, etc.): Organizational affiliation (for your badge): How did you hear about this conference: The registration fee includes the scientific program, Wednesday evening reception, Thursday and Friday luncheons, and a copy of the proceedings journal issue. (Student and one-day rates do not include proceedings.) Amounts over $100 are tax-deductible as a charitable contribution. postmarked: by Sept. 1 after Sept. 1 Regular $350 $400 Academic, nonprofit, governmental $275 $325 Student $100 $125 One day (specify day) $135 $160 Amount enclosed: $ Payment may be made by VISA, MasterCard, check, or international money order valid in the U.S. Make checks payable to "Foresight Conferences"; checks and bank drafts must be in U.S. dollars drawn on a U.S. bank. Refunds of registration fees can only be made on receipt of a written request which must be postmarked no later than September 15, and are subject to a $50 administrative fee. Credit card registrations may be faxed. Card #: Exp. date: Signature (required for credit card registrations): Mail or fax registration to: Foresight Institute Box 61058, Palo Alto CA 94306 USA Tel. 415-324-2490 Fax 415-324-2497 Internet: foresight@cup.portal.com [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@ccl.net Mon Mar 13 15:28:02 1995 Date: Mon, 13 Mar 1995 11:32:22 -0800 (PST) From: "Steve Thompson: VADMS genetics" Subject: 96.01.03 Pacific Symposium on Biocomputing Dear Colleague, Please find enclosed a "Call for Papers, Demonstrations and Participation" for the upcoming workshop on Biocomputing Education: Challenges and Opportunities to be held as part of the First Pacific Symposium on Biocomputing (PSB-I), the agenda of which can be found following the Call. We are excited about this meeting and the workshop. To the best of our knowledge (and please correct us if you have knowledge that we are wrong), this will be the first time that a forum on educational issues will be included in a meeting on computational approaches to molecular biology. Please take a few minutes to fill out and return the enclosed questionnaire. We would especially like your comments regarding what you think are the most important issues in biocomputing education. Plan to submit a paper if you can, but at least mark the meeting on your calendar and consider joining us in Hawaii next year. Regards, Susan J. Johns Steven M. Thompson A. Keith Dunker ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ CALL FOR PAPERS, DEMONSTRATIONS AND PARTICIPATION Biocomputing Education: Challenges and Opportunities First Pacific Symposium on Biocomputing Ritz Carlton Hotel, Big Island, Hawaii --- January 3-6, 1996 Susan J. Johns, Steven M. Thompson, and A. Keith Dunker Center for Visualization, Analysis and Design in the Molecular Sciences (VADMS) and the Department of Biochemistry and Biophysics Washington State University Pullman, WA 99164-1224 & 4660 Phone: (509) 335-0424 & 335-5322 FAX: (509) 335-0540 & 335-9688 E-mail: prcadms@jaguar.csc.wsu.edu thompson@jaguar.csc.wsu.edu dunker@jaguar.csc.wsu.edu The need for a forum on educational issues: Philosophically, we have come to the view that computer science is to molecular biology as calculus is to physics, yet at present there is really no well defined curriculum for computational molecular biology. Although specific individuals have developed courses or workshops, educational materials such as textbooks or laboratory exercises based on existing courses or workshops are not widely available. In addition to the absence of formal materials, there is also a lack of communication among those of us who are now teaching courses in this domain. Correcting the deficiencies regarding the lack of educational materials and the lack of communication on educational issues represents both a challenge and an opportunity for the community of scientists who are currently doing research in biocomputing. A workshop: Recognizing the need for the development of an educational forum, the Pacific Symposium on Biocomputing (PSB) has included our workshop on biocomputing education as part of its overall program. Our hope is that this workshop on biocomputing education will become an important node with regard to the dissemination of educational materials, information, and approaches in this field. To the end of improving communication, we encourage your formal or informal participation at our workshop on educational issues. Bring your course outlines, syllabi, laboratory exercises, videotapes, CD-ROMS or whatever educational materials you have developed or that you use for teaching computational approaches to biology, especially molecular biology. We hope to have a very open discussion about what works and what does not and what needs to be done in the future. Submission of papers: We also encourage you to submit full technical papers or abstracts for posters on biocomputing education to be included in the general refereeing process. We envision that such papers could range from philosophical discussions on biocomputing education to the nuts-and-bolts of particular courses or workshops that are enjoying significant success. Given a sufficient number of refereed papers submitted on biocomputing education, additional time will be allocated by the PSB organizers for their presentation. Submitted papers and abstracts will be carefully peer reviewed by at least 3 independent referees for publication in an archival proceedings. Publication of a full paper is required for oral presentation. Submissions from researchers who desire to present their work at the conference without the publication of a full paper are eligible for exhibition space in the poster and demonstration sessions. Publication: In addition to traditional print options, PSB is exploring the possibility of publishing its proceedings as the first in a series of peer-reviewed electronic conference publications from a major scientific publisher. Authors would have the ability to include extensive color graphics, animations, datasets and source code in papers published electronically and to obtain printed versions of individual papers by facsimile. The publisher would offer attractive licensing arrangements for the series, intending to insure the greatest possible availability in libraries and other institutions. Whether we opt for electronic publication or not, we hope to have the contents of the proceedings indexed in Medline and elsewhere. PSB is also exploring the possibility of CD-ROM distribution, as well as a follow-up book with extended versions of the best papers. We hope that these forward-looking publication efforts will encourage you to submit your best upcoming work to this conference. Key dates: Immediate -- Return of questionnaire June 15 -- Abstract of papers, presentation or demonstration July 1 -- Feedback from us on abstracts July 27 -- Full papers due September 11 -- Notification of acceptance, with comments October 2 -- Final, revised manuscripts due Conference registration for authors is required along with the submission of the final paper on October 2. There will be an early registration discount for people who register on or before that date. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ First Pacific Symposium on Biocomputing (PSB-I) Ritz Carlton Hotel, Big Island, Hawaii --- January 3-6, 1996 The conference will consist of several tracks: ' The Evolution of Biomolecular Structures and the Structure of Biomolecular Evolution Chairs: Richard A. Goldstein & Russ B. Altman Contact: altman@comis.stanford.edu ' Interactive Molecular Visualization Chairs: Michael Teschener and Chris Henn Contact: micha@basel.sig.com ' Stochastic Models, Formal Systems and Algorithmic Discovery for Genome Informatics Chairs: Tom Head, Takashi Yokomori, Katsumi Nitta & Kiyoshi Asai Contact: tom@binghamton.edu ' Discovering, Learning, Analyzing and Predicting Protein Structure Chairs: Richard H. Lathrop & A. Keith Dunker Contact: dunker@jaguar.csc.wsu.edu minitracks: ' Population Modeling Chair: John Conery Contact: conery@cs.uoregon.edu ' Hybrid Quantum and Classical Mechanical Methods for Studying Biopolymers in Solution Chairs: Martin Field & Jiali Gao contact: mjfield@ubs.fr ' Models of Control Systems in Biology Chair: Seth Michelson contact: seth.michelson@syntex.com ' Computational Studies on the Design of Protease Inhibitors Chair: C. N. Hodge Contact: hodgecn@lldmpc.dnet.dupont.com and workshops: ' Internet Tools for Computational Biology Chair: Reinhard Doelz Contact: doelz@ubaclu.unias.ch ' Biocomputing Education: Challenges and Opportunities Chairs: Susan J. Johns, Steven M. Thompson & A. Keith Dunker Contact: thompson@jaguar.csc.wsu.edu Key dates: July 27 -- Full papers due September 11 -- Notification of acceptance, with comments October 2 -- Final, revised manuscripts due ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Pacific Symposium on Biocomputing --- Educational Issues Questionnaire Please provide us with the following information: Name: E-Mail: Address: Telephone: FAX: General comments on Biocomputing Education: Courses or workshops you are teaching in the broadly defined field of "Biocomputing" and the year such courses or workshops began: A brief statement of your willingness to participate in the 1996 meeting as one: ' Who would submit a paper by early June describing course, workshop or curriculum issues and who would subsequently attend the meeting to present the paper if accepted; (yes or no): if yes, tentative title: ' Who would plan to attend the meeting, participate in panel discussions, software demonstrations, and workshops on educational issues, but who would not submit a paper; (yes or no): ' Who might or might not attend the meeting, but who would be willing to review papers. (yes or no): Names and addresses of others who might be interested in participating in the educational session, especially the names and addresses of possible referees: Finally, as there might be some funds available to support speakers, please indicate whether you would require financial support to attend the meeting as a speaker. Funds would be absolutely required, yes or no: Please FAX the filled-out questionnaire to (509) 335-9688 or e-mail to: thompson@jaguar.csc.wsu.edu or mail to: Steve Thompson Washington State University VADMS Center Pullman WA 99164-1224 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] 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@ccl.net Subject: 96.03.24 American Chemical Society in New Orleans SYMPOSIUM ANNOUNCEMENT AND CALL FOR PAPERS Monte Carlo Methods in Chemistry 211'th American Chemical Society National Meeting New Orleans March 24-29, 1996 Purpose: This symposium will focus on the use of Monte Carlo in all of computational chemistry. There will be sessions on Monte Carlo in classical dynamics, statistical mechanics, and quantum mechnics, both in theory and applications. Sponsor: The Computers in Chemistry Division of the American Chemical Society. I would like to invite anyone who uses Monte Carlo methods in solving computational chemistry problems to participate in this symposium. Abstracts aren't due until the Fall, but for my planning purposes please send me an email to indicate interest as soon as possible so I can decide how many sessions to schedule. Any suggestions are also welcome, maybe we can have a "drunkard's walk" competition. -Brian ======================================================================== Brian L. Hammond _/_/_/_/ _/_/_/ _/_/_/_/_/ Computational Research Div. _/ _/ _/ _/ Fujitsu America, Inc. _/_/_/ _/_/_/_/_/ _/ 3055 Orchard Drive _/ _/ _/ _/ San Jose, CA 95134 _/ _/ _/ _/_/_/_/_/ Tel: (408) 456-7322 Email: brianh@fai.com American Chemical Society Computers in Chemistry Division New Orleans Meeting, April 1996 Program Chair: George R. Famini, U.S. Army Edgewood Research, Development and Engineering Center, SCBRD-ASI , Aberdeen Proving Ground, MD 21010; Voice: (410)671-2552; Fax: (410)671-2014; email: grfamini@apgea.army.mil. Four (4) copies of 150-word abstract (Original on ACS Abstract Form) are due by October 28, 1995 to respective session or symposium chairpersons. * Molecular Modeling Applications to Environmental Problems - Dr. James Rabinowitz, USEPA, HERL, MD-68, Research Triangle Park, NC 27711; voice: (919)541-5714; fax: (919)541-0694; email: sar@linus.herl.epa.gov. * Semi-Empirical Molecular Orbital Methods: Is There a Future? - Dr. Andrew J. Holder, Department of Chemistry, University of Missouri, Kansas City, MO 64110; voice: (816)235-2293; email: aholder@vax1.umkc.edu. Computational Chemistry Assisted Drug Discovery - Dr. James Damewood, Zeneca Pharmaceuticals, Department of Medicinal/Structural Chemistry, 1800 Concord Pike, Wilmington, DE 19897; voice: (302)886-5792; email: damewoodjr@zen.com. Application of Object Oriented Programming Methodology to Computing in Chemistry - Dr. Dennis J. Gerson, IBM Consulting Group, 1507 LBJ Freeway MS/160601, Dallas, TX 75234; Voice: (214)280-1425; fax: (214)280-1486: email: gerson@vnet.ibm.com. Dr. Kevin Cross, Chemical Abstracts Service, 2540 Olentangy River Road, P.O. Box 3012, Columbus, OH 43210; voice: (614)447-3600 ext. 3192; fax: (614)447-3750; email kpc23@acs.org. * Monte Carlo Methods in Chemistry - Dr. Brian L. Hammond, Computational Research Div,Fujitsu America, Inc., 3055 Orchard Drive, San Jose, CA 95134; voice: (408) 456-7322; email: brianh@fai.com. Global Energy Minimization and Protein Folding- Dr. Ruth Pachter, WL/MLPJ, Building 651,WPAFB, OH 45433-7702; voice: (513)255-6671 ext 3158; email: PACHTERR@ml.wpafb.af.mil. Simulations in Materials Research - Dr, Steve Cook, Air Products and Chemicals, Inc, 7201 Hamilton Blvd., Allentown, PA 18195; voice: (610)481- 2135; fax: (610)481-2446; email: cooksj@ttown.apci.com. Physical/Chemical Property Prediction - Dr. Lionel Carreira, Department of Chemistry, University of Georgia, Athens, GA 30602; voice : (706) 542-2050 or 2051; fax: (706) 542-9454; email: butch@sunlc2.chem.uga.edu. Frugal Chemists Software - Dr. Charles James, Department of Chemistry, University of North Carolina at Asheville, Ashevilee, NC 28804; voice (704)251- 6443; fax: (704)251-6041; email: james@unca.edu. Experimental Design for Chemical Models - Dr. Karen Rappaport, Hoechst- Celanese, 96 Morris Ave, Summitt, NJ 07901; voice: (908)522-7868; fax: (908)522-3913; email: kdr1@rlmtc.enet.hcc.com. New Methods in Databasing - Dr. Scott Kahn,Molecular Simulations, Inc, 555 Oakmead Parkway, Sunnvale, CA 94086; voice: (408)522-0100; fax: (408)522-0199; email: skahn@msi.com. * General Computational Chemistry - Poster and/or Oral Sessions - Dr. George R. Famini, US Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, APG, MD 21010; voice: 410)671-2552; Fax: (410)671- 2014; email: grfamini@apgea.army.mil. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From grfamini@cbdcom.apgea.army.mil Tue Oct 18 20:09:46 1994 Received: from cbdcom.apgea.army.mil for grfamini@cbdcom.apgea.army.mil by www.ccl.net (8.6.9/930601.1506) id UAA27657; Tue, 18 Oct 1994 20:09:37 -0400 Date: Tue, 18 Oct 94 20:04:31 EDT From: George R Famini To: chemistry@ccl.net Subject: 96.08.18 American Chemical Society Message-ID: <9410182004.aa11181@cbdcom.apgea.army.mil> American Chemical Society Computers in Chemistry Division Boston Meeting, August 18-23, 1996 Program Chair: George R. Famini, U.S. Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, Aberdeen Proving Ground, MD 21010; Voice: (410)671-2552; Fax: (410)671-2014; email: grfamini@apgea.army.mil. Four (4) copies of 150-word abstract (Original on ACS Abstract Form) are due by April 19, 1996 to respective session or symposium chairpersons. Pedagogical Session on Computational Chemistry - Dr. Angelo Rossi, IBM Watson Research Center, Yorktown Heights, NY The Human Genome - Dr. Michael N. Liebman, Amoco Technology Group, Amoco Research Center, Mail Code F-2, Warrenville Rd and Mill St, Box 3011, Naperville, IL 60566; voice: (708) 961-7850; fax: (708) 420-3845; email: mliebman@amoco.com. De Novo Drug Design - Dr. Mark A. Murcko, Vertex Pharmaceuticals Inc., 40 Alston St., Cambridge, MA 02139; voice: 617-576-3111; fax: 617-576-2109; email: markm@portal.vpharm.com. Polymer Modeling - George R. Famini, US Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, APG, MD 21010; voice: 410)671-2552; Fax: (410)671-2014; email: grfamini@apgea.army.mil. Atmospheric Modeling - Dr. Amram Golombek, Israel Institute for Biological Research, Box 19, 70450 Ness-Ziona, ISRAEL; phone: (972)8-381656; fax: (972)8-401404; email: golombek@wind.mit.edu. Elucidation of Organic Mechanisms by Ab Initio Methods - Dr. Jeffrey Evanseck, University of Miami, Department of Chemistry, 1301 Memorial Drive, Coral Gables, FL 33124; voice: (305)28402194; fax: (305)284-2174; email: jevansec@umiami.ir.miami.edu. Molecular Dynamics and Free Energy Pertubation Methods - Dr. Alexander Tropsha, Director, Laboratory for Molecular Modeling, CB #7360, Beard Hall, School of Pharmacy, University of North Carolina, Chapel Hill, NC 27599; voice: (919)966-2955; fax: (919)966-6919; email: tropsha@gibbs.oit.unc.edu. Verification and Validation of Molecular Modeling Algorithms - George R. Famini, US Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, APG, MD 21010; voice: 410)671-2552; Fax: (410)671-2014; email: grfamini@apgea.army.mil. * General Computational Chemistry - Poster and/or Oral Sessions - Dr. George R. Famini, US Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, APG, MD 21010; voice: 410)671-2552; Fax: (410)671- 2014; email: grfamini@apgea.army.mil. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From grfamini@cbdcom.apgea.army.mil Tue Oct 18 20:09:46 1994 Received: from cbdcom.apgea.army.mil for grfamini@cbdcom.apgea.army.mil by www.ccl.net (8.6.9/930601.1506) id UAA27657; Tue, 18 Oct 1994 20:09:37 -0400 Date: Tue, 18 Oct 94 20:04:31 EDT From: George R Famini To: chemistry@ccl.net Subject: 97.04.13 American Chemical Society Message-ID: <9410182004.aa11181@cbdcom.apgea.army.mil> Status: RO American Chemical Society Computers in Chemistry Division San Francisco Meeting, April 13-18, 1997 Program Chair: George R. Famini, U.S. Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, Aberdeen Proving Ground, MD 21010; Voice: (410)671-2552; Fax: (410)671-2014; email: grfamini@apgea.army.mil. Four (4) copies of 150-word abstract (Original on ACS Abstract Form) are due by October 28, 1996 to respective session or symposium chairpersons. Industrial Applications of Computational Chemistry - Dr. Rick Ross, PPG Industries, P.O. Box 9, Allison Park, PA 15101; Voice (412)492-5359; email: rickr@ppg.scripps.edu. Structure, Dynamics, and Energetics of Saccharides - Dr. William Winter, Department of Chemistry, 315 Baker Lab, SUNY-ESF, Syracuse, NY 13210; voice: (315)470-6876; fax: (315)470-6856; email: wtwinter@mailbox.syr.edu. Molecular Modeling and Structure Determination of Nucleic Acids - Dr. Neocles B. Leontis, Department of Chemistry, Bowling Green State University, Bowling Green, OH 43403; voice: (419)372-8663; fax: (419)372-9809; email: neocles@rosalind.bgsu.edu. Computational Chemistry on Clusters, MPPs and Other Non- Traditional Computers -. Dr. Timothy G. Mattson, Intel Supercomputer Systems Division, 5200 N.E. Elam Young Parkway, Mail Stop C06-09, Hillsboro, OR 97124; voice: (503)531-5502; email: tgm@ssd.intel.com. Simulations of Inorganic and Organometalic Materials - Dr. Michael Sennett, Army Research Laboratory Pharmacophore Identification - Dr. Yvonne Martin, Computer Assisted Molecular Design Project, D-47E, AP9A-LL, Abbott Laboratories, One Abbott Park Road, Abbott Park, IL 60064,voice: (708) 937-5362fax: 708 937-2625; email: MARTIN%cmda@randb.abbott.com. Molecular Shapes - Dr. Klaus Schulten, 3147 Beckman Institute, 405 N. Mathews Ave, Urbana, IL 61801; voice: (217) 244-6914; fax: (217) 244-6078; email: kschulte@lisboa.ks.uiuc.edu. * General Computational Chemistry - Poster and/or Oral Sessions - Dr. George R. Famini, US Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, APG, MD 21010; voice: 410)671-2552; Fax: (410)671- 2014; email: grfamini@apgea.army.mil. * Applications of Virtual Reality to Chemistry (NEW! just added) - More info later [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From montero@coch01.chm.tu-dresden.de Thu Apr 6 12:37:09 1995 From: montero@coch01.chm.tu-dresden.de (Luis Montero) Message-Id: <9504061734.AA10974@coch01.chm.tu-dresden.de> Subject: 96.11.27 Conference on Chemistry (Santiago de Cuba) To: jkl@ccl.net Date: Thu, 6 Apr 1995 18:34:36 +0100 (NFT) Cc: montero@coch01.chm.tu-dresden.de (Luis Montero) The Cuban Chemical Society and the Universidad de Oriente, in Santiago de Cuba, invites to the 15th. CONFERENCE ON CHEMISTRY to be held in Santiago de Cuba, November 27 to 29, 1996. The languages of the meeting are Spanish and English. The goals are to expose and discuss scientific research results in the most general fields of Chemistry practiced in Cuba. This triennial Conference is considered as the national congress of Cuban chemists, usually having certain participation of guests from abroad. Some important personalities in the field of Computational an Theoretical Chemistry have stated their interest to attend the meeting and lecture there, as Russel Boyd and Roald Hoffmann, and some others are answering by the time. All those interested to receive more information can address their inquires to: Organizing Comitee 15th. Conference on Chemistry Universidad de Oriente Santiago de Cuba 90500, Cuba e-mail: xvconf@cnm.ispjam.cu fax: (53 226) 32 689 phone: (53 226) 32 263