Computers and CHemistry Symposia, ACS Aug 24-28th



 Dear Folks,
 This is the Computers and Chemistry tentative schedule for
 the ACS meeting in Washington D.C. Thank You for your
 participation and I hope to see you'all there!
 Tom Pierce - Program Chair COMP division  - 1992
 American Chemical Society Washington D.C. meeting
 August 24-28, 1992
 Computers and Chemistry Division Symposia
 Symposia Overview
   Computer Networks and Chemistry  - Monday Morning
   Structure Searching - Monday Afternoon
   Poster - SCI-MIX Monday Night (Aug. 24th)
   Rapid Methods of Computational Chemistry   -  Tuesday Aug. 25th.
   Molecular Mechanics Force Fields   -    Wednesday 26th
   General Computational Chemistry Presentations - Thursday 26th.
 Symposia Titles and times
 Symposia - Computer Networks and Chemistry  - Monday
 Session Chair:   Dr. Dennis Gerson, IBM Comp.,1503 LBJ Freeway, Dallas, TX
 75234-6032, (214)-406-7452 gerson%dfwvm04 %-% at %-% vnet.ibm.com
 Monday Morning
 9:00 - 1  Networking 101: Basic Tutorial in Networking and Communications, S.
 Gaines, IBM Communications Products Division, Research Triangle Park, Raleigh,
 North Carolina.
 9:45 -  2   High Performance National Networks,  J. Becker, Advanced Network
 and Services Inc,  100 Clearbrook Road, Elmsford, NY 1052
 10:15 -  3  CLUSTER COMPUTING AND NETWORK COMPUTING: THE SUCCESSES AND THE
 PITFALLS D.Gerson, J.Tesch, IBM National Engineering/Scientific Support
 Center, Dallas TX 75234 USA
 10:45 - 4  DISTRIBUTED COMPUTING OF CHEMICAL STRUCTURE INFORMATION, K. P.
 Cross, T. R. Couvreur, L. H. Wibberley, Chemical Abstracts Service, P. O. Box
 3012, Columbus, OH 4321O.
 11:15 - 5  WORKGROUP COMPUTING IN IBM: CONFERENCING AND TOOLS DEVELOPMENT, S.
 K. Boyer, D.Silverman, T. Haine and A. Miller, IBM European Center for
 Chemical Computing and IBM Almaden Research Center.
 Structure Searching - Monday Afternoon
 Session Chair
 Dr. G.W. Milne, Building 37, Room 5C28,NIH, Bethesda, MD 20892 301- 402-3115
 1:30-- 6 Substructural Searching Methods: Old and New, J. M. Barnard, Barnard
 Chemical Information Ltd. ,46 Uppergate Road,  Stannington, Sheffield S6 6BX,
 UK
 2:00-7 SUBSTRUCTURE SEARCHING A DATABASE OF "RIGID" 3D STRUCTURES. W.
 Fisanick, K. P. Cross, A. Rusinko III, Chemical Abstracts Service, P. O. Bo.:
 3012, Columbus, OH 43210.
 2:30 - 8 A MEMORY-BASED STRUCTURE SEARCH SYSTEM PROTOTYPE. D. H. Lillie and A.
 Rusinko III, Chemical Abstracts Service, Research Department, Columbus OH
 43210.
 3:00 - 9  HOW CAN PARALLEL ALGORITHMS HELP TO FIND NEW SEQUENTIAL ALGORITHMS,
 Z. M. Nagy, BUDAPEST, TOROKVESZ 143/A.
 3:30 - 10  SUBSTRUCTURE SEARCH ON VERY LARGE FILES BY USING MULTIPLE STORAGE
 TECHNIQUES, Dr. A. Bartmann, Dr. H. Maier, Dr. B. Roth, D. Walkowiak, Softron
 GmbH, Rudolf-Diesel-Str. 1,D-8032 Grafelfng
 4:00 - 11  Substructure Search Of Diverse Chemical Structures and Data.,
 J.G.Norse, B.D. Christie, B.A. Leland, T.Wilson, W.D. Hounshell, A.J.
 Gushurst, T.E. Moock, D.R. Henry, A.Ozkabak, D.H. Smith., Molecular Design
 Ltd., San Leandro, CA.
  Poster - SCI-MIX Monday Night (Aug. 24th)
 Session Chairman : Dr. Thomas Pierce, Rohm and Haas, PO Box 219, Bristol, PA
 19007 (215)-785-8989
 12  APPLICATION OF THE HAUSDORFF DISTANCE FOR A MEASURE OF MOLECULAR CHIRALITY
  AND MOLECULAR SIMILARITY.  Andrzej B. Buda and Kurt Mislow,  Department of
 Chemistry, Princeton University, Princeton, NJ 08544
 13  Use of Computational Chemistry for Teaching Secondary   Chemistry,  Bob
 Gotwals , Blair Magnet Program ,  313 Wayne Avenue, Silver Spring,  MD 20910
 (301) 650-6688/6690
 14 tubular Graphitic Carbon Structures. Y.-D. Gao and W. C. Herndon,
 Department of Chemistry, University of Texas at El Paso, TX 79968, USA
 15  Selective Cyclodimerization of Acetylene and Related Molecules : A
 Computational Approach K. Jayasuriya, R. Damavarapu and N. Slagg,U. S. ARDEC,
 Bldg. 3O28, Picatinny Arsenal, NJ 078O6-5000
 16  CALCULATION OF ASSOCIATION FREE ENERGIES OF SULFONA-MIDE/13-CYCLODEXTRIN
 COMPLEXES. G. King and R. A. Barford, USDA, ARS, Eastern Regional Center. 6OO
 East Mermaid Lane, Philadelphia, PA 19118.
 17  COMPUTER REPRESENTATION OF TAUTOMERS: A GRAPH-THEORETICAL NORMALIZATION
 ALGORITHM. A. H. Lipkus, Chemical Abstracts Service, P. O. Box 3012, Columbus,
 OH 43210.
 18  THEORETICAL DESCRIPTORS FOR THE  POTENCY OF SUBSTITUTED COCAINES, A. H.
 Lowre Laboratory for the Structure of Matter Naval Research Laboratory
 Washington DC 2O37S George R. Famini Chemometrics Branch US Army CRDEC
 Aberdeen Proving Ground MD 21OlO
 19  SEMI-EMPIRICAL MOLECULAR ORBITAL CALCULATION OF THE BILIRUBIN DIANION. W.
 L. Shelver, H. Rosenberg, W. H. Shelver, Department Pharmaceutical Sciences,
 North Dakota State University, Fargo, ND S81OS
 20  HYDROGEN BONDING  IN GELLMAN'S  AMIDES.   CAN MM3  AND  AM1  FREE ENERGY
 CALCULATIONS  RESOLVE THE  DICHOTOMY BETWEEN MODELING AND EXPERIMENT?   D. A.
 Smith and S. Vijayakumar, Department of Chemistry, The University of Toledo,
 Toledo, OH  43606-3390
 21  MICROSCOPIC MODELING OF LIGAND DIFFUSION THROUGH A PROTEIN: CARBON
 MONOXIDE IN LEGHEMOGLOBIN. G. Verkhivker and R. Elber Department of Chemistry
 M/C 111, University of Illinois at Chicago, Chicago, Il-linois 60680.
 22  EXPERIMENTAL DESIGN IN THE PROCESS DEVELOPMENT OF MUSCARINIC AGONIST
 CI-979,  R. A. Wade, P. Giri, T. M. Zennie. Parke-Davis Chemical Development,
 Warner-Lambert Co., 188 Howard Ave., Holland, MI 49424
 Rapid Methods of Computational Chemistry Tuesday Aug. 25th.
 Session Chairman:  Dr. Allen Richon , P.O. Box 32101, St. Louis. MO 63132 Tel:
 (314) 567-3927
 8:3O - 23  A MOLECULAR INFORMATION SERVER. K. M. Smith, J.-L. Escobar, and R.
 S. Pearlman, College of Pharmacy, University of Texas, Austin, TX 78712.
 9:15 - 24  CONSTRAINED SEARCH OF CONFORMATIONAL HYPERSPACE: SEGMENTATION AND
 PARALLELISM, R. A. Dammkoehler, Center for Molecular Design and Department of
 Computer Science, Washington University, St. Louis, Missouri 6313O.
 9:45- lO:OO Break
 l0:00- 25  APPLICATION OF INNOVATIVE MULTIBODY METHODS To MOLECULAR DYNAMICS.
 J. Turner, H. C., Moldyn, Inc., 1O33 Mass Ave. Cambridge, MA O2138, S.
 Gallion, P. Weiner, Amber Systems, Inc., 28 Tower St. Somerville, MA O2143, J.
 Nicholas, Battelle Pacific Northwest Labs., Richmond, WA 99352, Chandra Singh,
 Scripps Research Clinic, LaJolla, CA 92121
 10:30  26  A FAST NEW APPROACH TO  PHARMACOPHORE MAPPING, M. Bures, J.
 DeLazzer, Y. Martin, Abbott Laboratories, Pharmaceutical Prod. Div.,One Abbott
 Park Road, Abbott Park, IL 60064-3500.
 11:OO - 27  LATTICE CONFORMATIONAL ENUMERATION APPROACHES TO PROTEIN FOLDING.
 H. S. Chan and K. A. Dill, Department of Pharmaceutical Chemistry, University
 of California at San Francisco, CA 94143-1204.
 Rapid Methods of Computational Chemistry Tuesday Aug. 25th.
 Session Chairman:  Dr. Allen Richon , P.O. Box 32101, St. Louis. MO 63132 Tel:
 (314) 567-3927
 2:0O - 28 APPLICATION OF MOST RESTRICTED PATH THEORY TO 4D DATABASE STRATEGY
 AND OTHER MODELLING PROBLEMS, J. Bradshaw and E. Maliski, Computational
 Chemistry Group, Glaxo Group Research, Ware, Hertfordshire, UK and Research
 Computing, Glaxo Research Institute, Research Triangle Park, NC 277O9
 2:3O- 29  INTERPRETING PEPTIDE ACTIVITY DATA AND OPTIMIZING EXPERIMENTAL
 DESIGN USING QSAR., W. E. Reiher, Tripos Associates, 1699 S. Hanley Road,
 Suite 3O3, St. Louis, MO 63144.
 3:0O- 30  APPLICATIONS OF  ROTATIONAL ISOMERIC STATE THEORY TO THE EVALUATION
 OF CONFORMATIONAL PROPERTIES OF LARGE MOLECULES, W. L. Mattice, Institute of
 Polymer Science, The University of Akron, Akron, Ohio 44325
 3:30 - 31  RECENT PROGRESS TOWARDS THE DEVELOPMENT OF A CONFORMATION DEPENDENT
 HYDROPHOBICITY INDEX N. G J Richards, Department of Chemistry, University of
 Florida, Gainesville, FL 32611, USA
 4:00 - 32   RAPID GEOMETRY OPTIMIZATION USING SEMIEMPIRICAL MOLECULAR ORBITAL
 THEORY. J. D. Mohr, James W. McIver, Jr., State University of NY at Buffalo,
 Buffalo, NY 14214.
 Molecular Mechanics Force Fields - Session Chairman  Dr. Thomas Pierce, Rohm
 and Haas, P.O. Box 219, Bristol PA 19007,  215-785-8989 Wednesday
 830 -  33  A SYSTEMATIC METHOD FOR ESTIMATING MM2 FORCE FIELD PARAMETERS,
 S.-Y. Liu and G. D. Purvis III, CAChe Scientific, PO Box 500, 13-400,
 Beaverton, Oregon 97077
 9:05 - 34  REACTIVITY MODELING BY FORCE FIELD METHODS. F. Jensen, Department
 of Chemistry, Odense University, DK-5230 Odense M, Denmark.
 9:40 - 35  A COMPARATIVE STUDY OF FORCE FIELD PARAMETERS FOR USE IN POLYMER
 SIMULATIONS. D. C. Doherty, Minnesota Supercomputer Center, Inc.,1200
 Washington Avenue South,Minneapolis, MN 55415, 612.625.7311  doherty %-% at %-%
 msc.edu
 10:15 - 36  "CONTEXT-SPECIFIC FORCE FIELD PARAMETERS IN MACROMODEL"
 W. C.
 STILL, DEPt.OF CHEMISTRY, COLUMBIA UNIVERSITY,  NEW YORK, NY  10027
 10:50 - 37  DERIVATION OF A CLASS II FORCE FIELD: METHODOLOGY AND
 APPLICATIONS. M.-J. Hwang, J. R. Maple, T. P. Stockfisch,  and A.T. Hagler,
 Biosym Technologies, Inc.,  San Diego, California 92191.
 11:25 - 38 THE MERCK MOLECULAR FORCE FIELD: FORM, SCOPE, PARAMETERIZATION
 AND PERFORMANCE. T. A. Halgren, Merck Research Laboratories, Rahway, NJ, O7O65
 Wednesday Afternoon
 Molecular Mechanics Force Fields - Session Chairman: Dr. Angelo Rossi, T. J.
 Watson Research Center, IBM Corporation, 914-945-3834
 1:30 - 39  RECENT DEVELOPMENTS AND APPLICATIONS OF THE MM3 FORCE FIELD, J. P.
 Bowen*, P. C. Fox, G. Liang, G. McGaughey, J.-Y. Shim, E. L. Stewart,
 Computational Center for Molecular Structure and Design, Department of
 Chemistry, University of Georgia, Athens, Georgia 3O6O2.
 2:05  - 40  A SECOND GENERATION FORCE FIELD FOR THE SIMULATION OF PROTEINS
 NUCLEIC ACIDS, AND SMALL MOLECULES.  W.D. Cornell, P. Cieplak, I.R. Gould,
 K.M. Merz Jr., J.W. Caldwell, D.C. Spellmeyer, and  P.A. Kollman, Department
 of Pharmaceutical Chemistry, University  of California at San Francisco, San
 Francisco, California  94122.
 2:40  - 41  Recent Developments of the Chem-X force-field, K. Davies , M.
 Baird, Chemical Design Ltd., Unit 12, 7 West Way, Oxford, England    OX2 0JB
 3:15 -  42  QUANTA3.3/CHARMm22 PARAMETERS, F. A. Momany, R. Rone, H. Kunz,
 Molecular Simulations Inc., Waltham, MA 02254, and L. Schafer, Department of
 Chemistry, University of Arkansas, Fayetteville, AR 72701
 3:50 - 43  THE OPLS FORCE FIELD FOR ORGANIC AND BIOMOLECULAR SYSTEMS. J.
 Tiado-Rives and W. L. Jorgensen, Department of Chemistry, Yale University,New
 Haven, Connecticut 06511.
 4:25 - 44   A COMPARISON OF FORCE FIELDS AND SOLVATION METHODS FOR STUDYING
 INTRAMOLECULAR HYDROGEN BONDING IN THE ALANINE DIPEPTIDE.  D. A. Smith, K. J.
 Seger, and S. Vijayakumar, Department of Chemistry, The University of Toledo,
 Toledo, OH  43606-3390.
 General Computational Chemistry  Session Chair : Dr. Peter C. Jurs, Chemistry
 Department, Pennsylvania State University.
 830 - 45   The Advanced Combustion Modeling Environment, M. L. Koszykowski, R.
 Armstrong, R. E. Cline Jr.,Sandia National Laboratories, Livermore, CA 94566
 and  J. Macfarlane, J.-Y. Chen, and N. Brown, Lawrence Berkeley Laboratory,
 Berkeley CA, 94590
 8:55 - 46  GLOBAL MINIMA OF MOLECULAR MECHANICS FORMULATIONS, N. V. Sahinidis,
 Dept. Mech. & Ind. Eng., University of Illinois at U- C, Urbana, IL 61801
 9:20 - 47  ATOMIC CHARGES IN MOLECULAR MECHANICS FORCE FIELDS: THE DEPENDENCE
 OF ELECTROSTATIC POTENTIAL DERIVED CHARGES FOR DOPAMINE oN CoNFoRMATIoN. J. J.
 Urban, G. R. Famini, U..S. Army Chemical Research, Devel-opment and
 Engineering Center, Aberdeen Proving Ground, Maryland 21010-5423
 9:45 - 48  13C NMR SPECTRAL SIMULATION USING NEURAL NETWORKS TO SELECT
 REGRESSION MODELS. J. W. Ball and P. C. Jurs, Department of Chemistry, The
 Pennsylvania State University, University Park, PA 168O2.
 10:10 - 49  MACROSEARCH:  a new program for generating structures from NMR
 constraints using systematic conformational search.  D. D. Beusen, J. D.
 Clark, R. D. Head, R. A. Dammkoehler, S. F. Karasek, and E.F. Berkley Shands.
 Center for Molecular Design, Washington University, Box 1099, One Brookings
 Drive, St. Louis, MO 63130.
 10:35 - 50  Transferable Atom Equivalents.  The Construction of Molecular
 Properties from Atomic Electron Density Fragments.  C. M. Breneman, T. R.
 Schroeder and M. Dung,  Department of Chemistry , Rensselaer Polytechnic
 Institute,Troy, NY 12180, breneman %-% at %-% quant.chem.rpi.edu
 11:00 - 51  ENVIRONMENTAL APPLICATIONS OF PATTERN RECOGNITION TECHNIQUES.
 B.K.Lavine, Department of Chemistry, Clarkson University, Potsdam, NY
 13699-581O
 11:25- 52  SIMULATION OF THE VIBRATIONAL SPECTRA OF LARGE MOLECULES E. L.
 McMaster, Department of Applied Physics, Cornell University, Ithaca, New York
 14853
 General Computational Chemistry - Thursday Afternoon
 Session Chair: Dr. Kate Holloway,Merck Research Laboratories,West Point, PA
 1:30- 53  THEORETICAL EXAMINATIONS OF POLYPEPTIDE FOLDING, B.T. Luke, IBM, MS
 284, Kingston, NY 12401.
 1:55- 54  CONFORMATIONAL ENERGY ANALYSIS OF THE PENTAPEPTIDE
 AC-GLY-ARG-GLY-ASP-SER-NMA AND SEVERAL ANALOGS. S. S. Zimmerman, S. E.
 Christensen, and S. D. Brown, Graduate Section of Biochemistry and
 Department of Chemistry, Brigham Young University, Provo, Utah 48602.
 2:20- 55  CONSTANT PRESSURE MOLECULAR DYNAMICS AND COHESION PARAMETERS. G. E.
 Whitwell, Akzo Research Laboratories, Dobbs Ferry, NY  10522-3401
 2:45- 56   RELATIVE STABILITIES OF CH3Co-L1-L2-NHCH3 DIPEPTIDES IN FOUR MAJOR
 b-TURN CONFORMATION FROM FREE ENERGY SIMULATIONS. Alexander Tropsha#, Yibing
 Yan, Jan Hermans and Bruce W. Erickson, #Laboratory for Mo-lecular Modeling,
 School of Pharmacy, and Departments of *Chemistry and Biochemistry and
 Biophysics, University of North Carolina, Chapel Hill, NC 27599.
 3:10- 57  MOLECULAR DYNAMICS SIMULATIONS IN WATER OF A DESIGNED 44-RESIDUE
 COILED-COIL PROTEIN. J. E. Rozzelle Jr.*, B. W. Erickson*, and A. Tropsha#,
 *Department of Chemistry and #Laboratory for Mo-lecular Modeling, School of
 Pharmacy, University of North Carolina, Chapel Hill, NC 27599 3:35-4:00
 3:35-  58   CALCULATION OF RELATIVE SOLVATION AND BINDING FREE ENERGY
 DIFFERENCES OF HIV-1 PROTEASE INHIBITORS PRIOR TO SYNTHESIS: A THERMODYNAMIC
 CYCLE PERTURBATION (TCP) APPROACH. M. R.   Reddy, Gensia Pharmaceuticals,
 4575 Eastgate Mall, San Diego, CA 92121, V. Kalish, C. Palmer, J. Tat-lock, M.
 D. Varney, B.W. Wu, K. Appelt, Agouron Pharmaceuticals, 3565 General Atomic
 Court, San Diego, CA 92121.
 4:00- 59  THEORETICAL  STUDIES  ON  HYDRATION  OF  PYRROLE,  IMIDAZOLE  AND
 PROTONATED IMIDAZOLE IN THE GAS PHASE AND AQUEOUS SOLUTION. P. I. Nagy1*, G.
 J. Durant1 and D. A. Smith2* 1Department of Medicinal and Biological Chemistry
 and  2Department of Chemistry, The University of Toledo, Toledo, OH
 Dr. Thomas Pierce
 COMP Program Chair
 thpierce %-% at %-% rohmhaas.com or rs0thp %-% at %-% rohvm1
 Official Disclaimer:"The opinions expressed are those of the writer
 and not the Rohm and Haas Company."