From byw@novo.dk Wed Jan 18 05:37:38 1995 Received: from sentry.novo.dk for byw@novo.dk by www.ccl.net (8.6.9/930601.1506) id FAA08797; Wed, 18 Jan 1995 05:14:47 -0500 Received: from ligand.novo.dk by sentry.novo.dk; (5.65/1.1.8.2/28Sep94-0345PM) id AA17406; Wed, 18 Jan 1995 11:15:19 +0100 Received: by ligand.novo.dk (931110.SGI/890607.SGI) (for @sentry.novo.dk:chemistry@ccl.net) id AA22050; Wed, 18 Jan 95 11:13:30 +0100 Date: Wed, 18 Jan 95 11:13:30 +0100 From: byw@novo.dk (Robert Bywater) Message-Id: <9501181013.AA22050@ligand.novo.dk> To: chemistry@ccl.net Subject: Chemistry for kids Hello Netters I have accepted an invitation to give a talk about chemistry to a class of 7-year old kids. Now that really is a challenge, much harder than e.g. giving a seminar to an audience made up of people like you. I shall use some molecular graphics material of my own, mostly organic compounds ( incl. a protein ) with some fancy graphics, solvent surfaces etc. But what I am not set up to do is to show things like molecular orbitals, electron density etc. Not that I am going to give a talk on quantum mechanics exactly, but just to show what molecules "look like". If any of you out there have a particularly fancy picture of anything like that - organic or metal ion complex, for example, please can you mail it to me as a compressed postscript file. If you read this after 27 January, don't bother, but if anyone can send something before then, that would be great. I think the kids at Wieselgrensskolan in Helsingborg will be thrilled to see some high-class pictures like yours, and also to know that they were sent from different countries over the net. Those whose pictures actually get used ( I hope for some response to this letter, but if I get more than I can show in a reasonable time, I may have to be selective ) will be given appropriate credit in my talk. many thanx to those who respond Robert Bywater ****************************** * * * Robert Bywater * * * * Biostructure Department * * NOVO NORDISK A/S * * * * email byw@novo.dk * * fax :: +45 4442 1400 * ****************************** From iok@apollon.servicenet.ariadne-t.gr Wed Jan 18 07:37:41 1995 Received: from dias.servicenet.ariadne-t.gr for iok@apollon.servicenet.ariadne-t.gr by www.ccl.net (8.6.9/930601.1506) id HAA09721; Wed, 18 Jan 1995 07:26:20 -0500 Message-Id: <199501181226.HAA09721@www.ccl.net> Received: from apollon.servicenet.ariadne-t.gr by dias.servicenet.ariadne-t.gr with SMTP (1.37.109.4/16.2) id AA13242; Wed, 18 Jan 95 14:23:34 +0200 Organization: N.C.S.R DEMOKRITUS, ARIADNE NETWORK, Agia Paraskeui 15 310, Attiki, GREECE, tel: +30 1 6536351, 6513392 fax: +30 1 6532910 Received: by apollon.servicenet.ariadne-t.gr (1.37.109.4/16.2) id AA02844; Wed, 18 Jan 95 14:20:37 +0200 From: Ioannis Subject: Want: Slater-4-center Coulomb integral To: chemistry@ccl.net Date: Wed, 18 Jan 95 14:20:36 GRWT Mailer: Elm [revision: 70.85] Dear Chemists, I would appreciate any info on complete & free packages to do 4 center coulomb integrals, for two electrons, over Slater orbitals. Apology if question is well documented. Ioannis From mmh1203@ggr.co.uk Wed Jan 18 07:39:48 1995 Received: from gate.ggr.co.uk for mmh1203@ggr.co.uk by www.ccl.net (8.6.9/930601.1506) id HAA09644; Wed, 18 Jan 1995 07:16:06 -0500 Received: from mailhub.ggr.co.uk by gate.ggr.co.uk; Wed, 18 Jan 1995 12:13:56 GMT Received: from uk6x39.ggr.co.uk by mailhub.ggr.co.uk; Wed, 18 Jan 1995 12:06:25 GMT Received: by uk6x39.ggr.co.uk (8.6.8.1/imd110593) id MAA06673; Wed, 18 Jan 1995 12:13:49 GMT Date: Wed, 18 Jan 1995 12:13:47 +0000 (GMT) From: Mike Hann X-Sender: mmh1203@uk6x39 To: chemistry@ccl.net Subject: Molecular Graphics and Modelling Society MGMS Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII The Molecular Graphics and Modelling Society (MGMS) - previously called the MGS - exists to promote the interchange of knowledge in the various sciences related to molecular modelling and graphics.The society was founded 13 years ago and now has active "chapters" in the UK, US and Germany. Regular meetings are held on topics related to the interests of members and an annual international meeting is also held - this year in Australia. Members of the society get a free personal subscription to the Journal of Molecular Graphics and will also soon be able to get a heavily discounted subscription to CDANews. Members also get reduced rate registration fees at society meetings. Membership rates are 30 pounds sterling (15 student) or $55 ($30 student). If you would like to join the society or receive further information on forthcoming meetings/events then please contact Caroline Myers (myers@yorvic.york.ac.uk) at the University of York who administers the worldwide membership scheme. ------------------------------------------- The following is a brief list of forthcoming meetings: 10th-12th April '95, Leeds, UK, "Computational Aspects of Chemical Libraries" (everything computational to do with combinatiorial libraries) (contact johnson@mi.leeds.ac.uk) 27thAug-1stSept '95, Cairns, Australia. 14th Annual Internation Conference of MGMS. (contact p.andrews@mailbox.uq.oz.au) 14th-15th Sept '95, University College Dublin, Eire, Joint meeting with Biochem Soc. "Modelling Protein Structure and Function" (contact ggrant@irlearn.ucd.ie) 12th-15th December '95, Braseneose College Oxford, "Quantum Mechanics" (contact blaneyfe@smithkline.com) -------------------------------------------- Contact names for different chapters: USA - Dr Nicole Van Opdenbosch - nicole@tripos.com UK - Dr Mike Hann - mmh1203@ggr.co.uk - Dr Rod Hubbard - rod@yorvic.york.ac.uk (membership secretary) Germany - Dr Tim Clark - clark@organik.uni-erlangen.de If you have suggestions for meetings that you think could usefully be organised under the banner of the MGMS then please contact one of the above. ---------------------------------------------------------------- Mike Hann Chairman of MGMS c/o Computational Chemistry Group Glaxo Research and Development Greenford Rd Greenford Middlesex UB6 0HE England mmh1203@ggr.co.uk tel: 81-966-2413 fax: 81-966-2156 From GOVENDEM@che.und.ac.za Wed Jan 18 08:37:36 1995 Received: from owl.und.ac.za for GOVENDEM@che.und.ac.za by www.ccl.net (8.6.9/930601.1506) id IAA10250; Wed, 18 Jan 1995 08:03:14 -0500 Received: from Charon1.CC.und.ac.za by owl.und.ac.za with SMTP (PP) id <05127-0@owl.und.ac.za>; Wed, 18 Jan 1995 14:48:08 +0200 Received: From CSD/WORKQUEUE by charon1.cc.und.ac.za via Charon-4.0A-VROOM with IPX id 100.950118144730.256; 18 Jan 95 14:48:07 -0200 Message-ID: From: Magan Govender - PG To: chemistry@ccl.net Date: Wed, 18 Jan 1995 14:46:59 +0200 (SAST) Subject: RE: IRC calculation X-pmrqc: 1 Priority: normal X-mailer: PMail v3.0 (R1a) Dear Netters I am interested in performing an IRC calculation using the Gaussian92 program, however the input required for such a calculation is not apparent. Can anyone provide info has to how the input should be structured. Thanks in advance. ______________________________________________________________________ M.G. Govender Centre for Theoretical and Computational Chemistry Dept of Chemistry University of Natal King George V Avenue Durban South Africa ______________________________________________________________________ From jacque@isadora.albany.edu Wed Jan 18 12:37:39 1995 Received: from UACSC2.ALBANY.EDU for jacque@isadora.albany.edu by www.ccl.net (8.6.9/930601.1506) id LAA14496; Wed, 18 Jan 1995 11:43:23 -0500 Received: from isadora.albany.edu by UACSC2.ALBANY.EDU (IBM VM SMTP V2R2) with TCP; Wed, 18 Jan 95 11:40:59 EST Received: by isadora.albany.edu (931110.SGI/930416.SGI) for @uacsc2.albany.edu:chemistry@ccl.net id AA02163; Wed, 18 Jan 95 11:43:12 -0500 Received: from bison.lif.icnet.uk by isadora.albany.edu via SMTP (931110.SGI/930416.SGI) for jacque id AA16065; Fri, 6 Jan 95 12:17:52 -0500 Message-Id: <9501061717.AA16065@isadora.albany.edu> Received: from beadle.lif.icnet.uk.biu by bison.lif.icnet.uk; Fri, 6 Jan 95 16:57:48 GMT Date: Fri, 6 Jan 95 16:57:48 GMT From: cjr@bison.lif.icnet.uk (Chris Rawlings - BIU) Sender: jacque@isadora.albany.edu To: ismb-org@bison.lif.icnet.uk, ismb-prog@bison.lif.icnet.uk, ismb95dist@bison.lif.icnet.uk Subject: ISMB'95 - Second Call for Papers ***************** 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 R29CLOSE@ETSU.EAST-TENN-ST.EDU Wed Jan 18 16:37:40 1995 Received: from phem3 for R29CLOSE@ETSU.EAST-TENN-ST.EDU by www.ccl.net (8.6.9/930601.1506) id PAA18911; Wed, 18 Jan 1995 15:57:59 -0500 Received: from ETSU.EAST-TENN-ST.EDU (MAILER@ETSU) by phem3.acs.ohio-state.edu (PMDF V4.2-13 #5888) id <01HLZX5VH2GG8Y65BS@phem3.acs.ohio-state.edu>; Wed, 18 Jan 1995 15:57:52 EDT Received: from ETSU.EAST-TENN-ST.EDU (NJE origin R29CLOSE@ETSU) by ETSU.EAST-TENN-ST.EDU (LMail V1.2a/1.8a) with BSMTP id 2221; Wed, 18 Jan 1995 15:56:45 -0500 Date: Wed, 18 Jan 1995 15:51:16 -0500 (EST) From: David Close Subject: ORTEP To: chemistry@ccl.net Message-id: <01HLZX5VH2GI8Y65BS@phem3.acs.ohio-state.edu> Organization: East Tennessee State University Content-transfer-encoding: 7BIT Dear Netters: I have seen a number of questions to this discussion group that involve crystallography. One basic question is, given the xyz coordi- nates of a molecule, how does one generate all the neighbors of the molecule. This is easy to do in principal if one has the unit cell dimensions and the International Tables for X-Ray Crystallography. This can also be done nicely with an old program from Oak Ridge called ORTEP. Does anyone know if this program is available via FTP? Regards, Dave Close. From cramer@chemsun.chem.umn.edu Wed Jan 18 18:37:41 1995 Received: from chemsun.chem.umn.edu for cramer@chemsun.chem.umn.edu by www.ccl.net (8.6.9/930601.1506) id SAA20500; Wed, 18 Jan 1995 18:31:07 -0500 Received: (from cramer@localhost) by chemsun.chem.umn.edu (8.6.8.1/8.6.6) id RAA11603 for chemistry@ccl.net; Wed, 18 Jan 1995 17:31:09 -0600 From: Christopher Cramer Message-Id: <199501182331.RAA11603@chemsun.chem.umn.edu> Subject: Teaching/Organic/Lab/Kinetics question To: chemistry@ccl.net Date: Wed, 18 Jan 95 17:31:08 CST X-Mailer: ELM [version 2.3 PL0] Question for organic types who, in addition to being stellar computational chemists, also teach experiment (we comp types are so versatile . . . ) At Minnesota, we would like to include an experiment in our mainstream undergrad organic lab that deals with kinetics (and includes making physical measurements). One might imagine UV monitoring of the hydrolysis of esters of p-nitrophenol, etc. However, finding suitable labs in the standard texts seems rather difficult. I would be grateful to receive details of experiments presently implemented elsewhere that would meet our needs (or pointers to J. Chem. Ed. articles, anecdotal commentary, whatever). Thanks in advance, Chris -- Christopher J. Cramer University of Minnesota Department of Chemistry 207 Pleasant St. SE Minneapolis, MN 55455-0431 (612) 624-0859 From grfamini@cbdcom.apgea.army.mil Wed Jan 18 20:37:43 1995 Received: from cbdcom.apgea.army.mil for grfamini@cbdcom.apgea.army.mil by www.ccl.net (8.6.9/930601.1506) id TAA21235; Wed, 18 Jan 1995 19:56:42 -0500 Date: Wed, 18 Jan 95 19:52:06 EST From: George R Famini To: chemistry@ccl.net Subject: COMP Program for the Anaheim ACS Meeting Message-ID: <9501181952.aa20674@cbdcom.apgea.army.mil> 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 U54632@UICVM.CC.UIC.EDU Wed Jan 18 23:37:45 1995 Received: from phem3 for U54632@UICVM.CC.UIC.EDU by www.ccl.net (8.6.9/930601.1506) id XAA22707; Wed, 18 Jan 1995 23:31:23 -0500 Received: from UICVM.CC.UIC.EDU (MAILER@UICVM) by phem3.acs.ohio-state.edu (PMDF V4.2-13 #5888) id <01HM0D01DPOW8Y67BZ@phem3.acs.ohio-state.edu>; Wed, 18 Jan 1995 23:31:18 EDT Received: from UICVM (NJE origin U54632@UICVM) by UICVM.CC.UIC.EDU (LMail V1.2a/1.8a) with BSMTP id 8857; Wed, 18 Jan 1995 17:23:03 -0600 Date: Wed, 18 Jan 1995 17:17:14 -0600 (CST) From: Chaya Duraiswami Subject: Software for plotting 3D-graphs To: CCL Message-id: <01HM0D01DZC28Y67BZ@phem3.acs.ohio-state.edu> Content-transfer-encoding: 7BIT Hi Netters! I'm a graduate student at the University of Illinois at Chicago and I'm looking for a freeware, or a public domain software to plot 3D-graphs. Any suggestions or help in this regard, would be greatly appreciated. If there is enough interest, I shall summarize the responses that I get on the net. Thanks in advance, -Chaya