* Program *



Donald B. Boyd and Kenny Lipkowitz, Co-chairmen
Colby-Sawyer College (North), New London, New Hampshire
August 18-22, 1986

Monday Morning, August 18, 9:00 a.m. - noon

Donald B. Boyd (Eli Lilly and Company)
Introductory Remarks: Scope of Computational Chemistry.

William N. Lipscomb, Jr. (Harvard University)
Session Chairman and Discussion Leader.

Kendall N. Houk (University of California, Los Angeles)
Ab Initio Transition Structures and Force Field Models for Organic Reactions.

William L. Jorgensen (Purdue University)
Theoretical Investigations of Organic Reactions in Solution.

William A. Goddard, III (California Institute of Technology)
Use of Theory to Extract Mechanisms of Catalytic Reactions.

Monday Evening Poster Session, 7:30 - 9:30 p.m.

Kenny Lipkowitz (Indiana University-Purdue University at Indianapolis)
Session Chairman

Robert R. Holmes (University of Massachusetts at Amherst) and Joan A. Deiters (Vassar College)
Pathways for Nucleophilic Substitution at Silicon. A Molecular Orbital Approach.

D. Eric Walters (Nutrasweet Company)
Modeling and Analysis of Sterically Controlled Reactions.

George D. Purvis (University of Florida)
Application of Isopotential Electrostatic Potentials.

Delos F. DeTar (The Florida State University)
New Applications of Formal Steric Enthalpy.

William J. Welsh (University of Cincinnati) and Vivian Cody (Medical Foundation of Buffalo)
Structural, Conformational, and Electronic Properties of Antifolate Inhibitors of Dihydrofolate Reductase.

Gernot Frenking (SRI International, Menlo Park)
Structure-Activity Relationships on 4-Substituted Phenyl Piperidines.

Adel M. Naylor (California Institute of Technology)
Molecular Modeling on Mutants of Dihydrofolate Reductase (DHFR).

Chung F. Wong (University of Houston) and J. A. McCammon
Enzymes and Inhibitors: Computer-Aided Design.

Michelle M. Francl (Haverford College)
Correction of Electrostatic Potentials for Polarization: Application to Nucleophilic Attack in Aspartyl Proteases.

Michael McKee (Auburn University)
Theoretical Study of the Intramolecular Proton Transfer in Lithium-enolate Amine Complexes.

Steve Scheiner (Southern Illinois University at Carbondale)
Theoretical Studies of Proton Transfers.

Suse Broyde (New York University) and Brian E. Hingerty (Oak Ridge National Laboratory)
Energy Refined Polymer Models of DNA Modified by Polycyclic Aromatic Carcinogens.

James R. Damewood, Jr. (University of Delaware)
Computational Studies of Molecular Recognition.

Frank K. Brown (University of California, San Francisco), U. Chandra Singh, George L. Seibel, and Peter A. Kollman
An Investigation of the Trypsin Reaction Mechanism and the Prediction of Stereoselectivity of Cycloadditions with QUEST, a Tandem QM-MM Method.

David A. Case (University of California, Davis)
Finding Stationary Points on Potential Energy Surfaces: Conformational Analyses of Heterocyclic Rings and Polypeptides.

Stelian Grigoras (Dow Corning Corporation)
New Si Parameters for Molecular Mechanics Obtained from Ab Initio Computations.

Norman L. Allinger and Phillip Bowen (The University of Georgia)
Molecular Mechanics Parameterization of Organic Phosphites.

M. A. Bright, T. T. Fujimoto, B. A. Hohne, Charles A. Reynolds (Rohm and Haas Company), and Thomas Pierce (Rohm and Haas Company)
Computational Chemistry on an Apollo Workstation Network.

Richard W. Harper (Eli Lilly and Company), Nancy G. Bollinger, and David K. Herron
Conformational Analysis of Leukotriene D4. A Methodological Study.

John D. Goddard (University of Guelph)
Applications of Ab Initio Quantum Chemistry to Some Organic and Inorganic Sulfur Compounds.

Martha M. Teeter (Boston University) and M. Karplus
The Form of the Hydrogen Bond Potential: Empirical Analysis of the Angular Dependence of the Hydrogen Bond for the High Resolution Structure of Crambin.

Larry D. Strawser (United States Air Force Academy), Donn M. Storch (United States Air Force Academy), and J. J. P. Stewart
Computational Studies of Enzyme Catalysis.

Robert B. Nachbar (Merck and Company)
MM2 Force Field Parameters for Sulfones, Sulfonamides, and Sulfonates.

Yvonne C. Martin (Abbott Laboratories), Elizabeth B. Danaher, and David Weininger, (Pomona College)
AIMM: 3D Models from 2D MACCS Connection Tables - Use of the GENIE Target Language to Specify Rules for Structure Building.

Paul Weiner, Rutgers (The State University of New Jersey)
Uses of AI in Drug Design.

Kevin E. Gilbert (Indiana University)
Computational Chemistry and Microcomputers.

Tuesday Morning, August 19, 9:00 a.m. - noon

J. Andrew McCammon (University of Houston)
Session Chairman and Discussion Leader.

Peter Kollman (University of California at San Francisco)
Combined Use of Computer Graphics, Molecular Mechanics, Molecular Dynamics, and Quantum Mechanics in Studies of Complex Molecules.

Leland C. Allen (Princeton University)
Transition States in NADH Hydride Transfer.

Jay W. Ponder (Yale University)
Computational Approaches to Protein Tertiary Structure.

Tuesday Evening, 7:30 - 9:30 p.m.

Eiji Osawa (Hokkaido University)
Session Chairman and Discussion Leader.

Norman L. Allinger (The University of Georgia)
Recent Work in Molecular Mechanics.

David N. J. White (The University, Glasgow)
Molecular Modelling and Molecular Mechanics Calculations with Personal Parallel Processors.

Wednesday Morning, August 20, 9:00 a.m. - noon

Sidney W. Topiol (Berlex Laboratories)
Session Chairman and Discussion Leader.

James J. P. Stewart (United States Air Force Academy)
Molecular Orbital Calculations of Polymers.

Daniel A. Kleier (Shell Development Company)
Computer Assisted Design of Agricultural Chemicals.

John M. McKelvey (Eastman Kodak Research Laboratories)
Studies of Excited State Valence Electronic Structures of Dyes.

Wednesday Evening Poster Session, 7:30 - 9:30 p.m.

Kenny Lipkowitz (Indiana University-Purdue University at Indianapolis)
Session Chairman.

Eiji Osawa (Hokkaido University), Dora J. Barbiric, and Jerzy M. Rudzinski
Further Improvements on the Molecular Mechanics Calculation of Vicinal Coupling Constants in Flexible Chain Molecules

T. A. Ford (University of the Witwatersrand) and G. A. Yeo
Theoretical Predictions of the Infrared Spectra of Hydrogen Bonded and Charge Transfer Complexes: Ammonia and Boron Trifluoride Dimers.

Gunter Trummlitz (Dr. Karl Thomae GmbH)
An Approach for the Calculation of Amine Out-of-Plane Angles in Large Drug Molecules Using a Modified Version of MMPI.

Dieter Cremer (Universitat Koln) and Elfi Kraka (Argonne National Laboratory)
Barrier to Inversion at a Divalent Oxygen Atom.

Hakan Wikstrom (The University of Georgia) and Tommy Liljefors (Chemistry Center, Lund)
Conformational Analysis (MMP2) of S(-)-3-PPP and Its Fit to Both Pre- and Postsynaptic Dopamine Receptors as Agonist and Antagonist, Respectively.

Terry P. Lybrand (University of Houston) and J. A. McCammon
Application of Statistical Mechanical Perturbation Theory to Compute Relative Free Energies of Ligand-Receptor Interactions.

R. Voets (Limburgs Universitair Centrum) and J.-P. Francois
Theoretical Study of the Acid-base Behavior of Substituted Pyridines in the Gas Phase by Means of Semi-empirical M.O. Calculations (MINDO/3 and MNDO).

Walter Thiel (Universitat Wuppertal)
Correlation Effects on Semiempirical Transition Structures for Thermal Organic Reactions.

Ingrid Pettersson (School of Pharmacy, Copenhagen), Tommy Liljefors (Chemistry Center, Lund), and Robert E. Carter (Chemistry Center, Lund)
Benzene-benzene Interactions: Molecular Mechanics Calculations.

J. M. A. Baas, J. A. Geurtsen, B. van de Graaf (Delft University of Technology), and M. A. Hoefnagel
Implementation of Polarization in Molecular Mechanics.

George P. Ford (Southern Methodist University), Christopher T. Smith, Jennifer L. Robison, and Peter R. Andrews (Victorian College of Pharmacy, Australia)
Design of Transition State Analogs for Dihydroorotase. Semiempirical AM1 Molecular Orbital Calculations.

Shashidhar N. Rao (University of California, San Francisco) and Peter A. Kollman
Bis Intercalation by 9-Aminoacridine in the Deoxyoligomer d(GCGCGCG).d(CGCGC).

Tamara Gund (New Jersey Institute of Technology), H. Hermsmeier, R. F. Liang, J. Yadav, C. E. Spivak (National Institute of Drug Abuse), and J. A. Waters (National Institute of Arthritis, Diabetes, Digestive, and Kidney Diseases)
Conformational and Electrostatic Approaches for Design of Receptor Agonists and Antagonists.

Donald P. Gieschen (Chemical Abstracts Service)
Overview of the CAS Reaction Search Service.

Tsuneo Hirano (University of Tokyo), Akio Morita, and Hiroshi Watanabe
Momentum Correction: A Long-forgotten But Necessary Correction to Fill the Gap between Theoretical and Experimental Conformational Energies.

Robert Glen (Wellcome Research Laboratories)
Molecular Modelling at Wellcome.

Timothy K. Dickens (Glaxo Group Research Limited), C. K. Prout (Crystallography Laboratory, Oxford), and M. Saunders
Rapid Interactive Graphical Display of Molecular Orbitals.

G. Ranghino, Camillo Tosi (Istituto Guido Donegani, Novara), V. Malatesta, and N. Sacchi
Redox Properties of Antitumor Anthracyclines as Predicted From Ab Initio Calculations and Electrochemical Experiments.

V. N. Balaji (Allergan Pharmaceuticals), S. Profeta, Jr., and S. W. Dietrich
Molecular Modeling Studies and Conformational Energy Calculations on Dithiopeptides: Mean Geometry of the Thiopeptide Unit and Conformational Flexibility of Peptide-Thiopeptides and Dithiopeptides.

N. C. Perry, Patricia R. Laurence (Chemical Design Limited) and E. K. Davies
Some Graphical QM Studies on Hydrogen-Bonding in Histamine H2 Antagonists.

Amatz Y. Meyer (Hebrew University of Jerusalem)
Geometrical Attributes of Molecules - Mensuration and Exploitation.

A. R. Srinivasan (Rutgers, The State University of New Jersey) and W. K. Olson
Nucleic Acid Model Building: Multiple Conformations of E. coli trp Operator DNA.

N. C. J. Stutchbury (Imperial Chemical Industries plc)
Use of Computer Graphics in the Display of Low Energy Conformations of Flexible Molecules.

Ch. van der Brempt, D. P. Vercauteren (Universite Notre Dame de la Paix, Namur), G. Evrard, and F. Durant
Use of X-Ray Diffraction, Molecular Modeling, Molecular and Quantum Mechanics in Comparative Study of MAO-A Enzyme Inhibitors.

Joseph W. Lauher (State University of New York, Stony Brook)
Molecular Mechanics Simulations of Ligand Structures in Transition Metal Carbonyl Clusters. ROTOCHEM - A Molecular Graphics Program.

Lisa Chirlian (Princeton University)
Calculation of Net Atomic Charges from Ab Initio Molecular Electrostatic Potentials.

Thursday Morning, August 21, 9:00 a.m. - noon

Martin Gall (The Upjohn Company)
Session Chairman and Discussion Leader.

Clifford E. Dykstra (University of Illinois, Urbana-Champaign)
Hydrogen Bonding Interactions. Computational Studies from the Most Detailed Level Up.

David G. Watson (Crystallographic Data Centre, Cambridge)
A Revision of Sutton's Tables of Interatomic Distances: The Cambridge Structural Database.

A. Peter Johnson (Leeds University)
Expert Systems and Smart Databases as Aids to Organic Synthesis Planning.

Thursday Dinner: New England Banquet
Thursday Evening, 7:30 - 9:30 p.m.

Tommy Liljefors (University of Lund)
Session Chairman and Discussion Leader.

Robert Langridge (University of California at San Francisco)
Molecular Graphics: Computer-Assisted Insight and Reasoning in Three Dimensions.

Michael Connolly (Biohedron, Del Mar, Cal.)
Molecular Graphics, Volume and Shape.

Friday Morning, August 22, 9:00 a.m. - noon

Erich Wimmer (Cray Research)
Session Chairman and Discussion Leader.

Neil S. Ostlund (University of Waterloo)
Parallel Architectures and Algorithms for Computational Chemistry.

Bernard R. Brooks (National Institutes of Health)
GEMM (Generate, Emulate, and Manipulate Macromolecules) on the Star Technologies ST-100: Interactive Energy Determination and Molecular Simulations - Methods and Applications.

Hiroshi Kashiwagi (Institute of Molecular Structure, Okazaki)
New Supercomputer System, Quantum Chemistry Database, and Some Calculations on Metal Complexes.

The program listed here is a facsimile of the original one prepared for the conference. The program does not have last minute additions, withdrawals, or substitutions. For the poster presentations, affiliations and first names are listed for the presenter(s); such information for coauthors are listed if it was supplied with the original poster abstract.

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