1994 Gordon Research Conference on Computational Chemistry

July 3-8, 1994

New Hampton School

Chairman: K. N. Houk
University of California, Los Angeles

Vice-Chairman: Thomas A. Halgren
Merck Research Labs

Program

Sunday, July 3

5 pm Registration and Reception
7 pm Dinner
8-9 pm Reception (continued)

Monday, July 4

AM - Quantum Mechanics: Methods and Applications

8:15 - Opening Remarks, Kendall Houk, UCLA, Conference Chairman
8:30 - Chair: John McKelvey, Eastman Kodak
Quantum Mechanical Methods.
8:45 - Bjorn O. Roos, University of Lund
On ab initio Calculations of Spectra of Molecules and Complexes.
9:45 Coffee Break & Group Photo
10:15 - Alain G. St-Amant, University of Ottawa
Modeling Enzymatic Reactions with a Combined QM/MM Scheme Based on Divide-and-Conquer Density Functional Theory.
11:15 - Peter Pulay, University of Arkansas
Calculation and Modeling of Correlation Energies in Localized Representation.

PM - General Poster Session

7:30 - Chair: Thomas Halgren, Merck

Tuesday, July 5

AM - New Methods for Drug Design

8:30 - Chair: Donald B. Boyd, IUPUI
Trends in Tools for Computer-Aided Drug Design.
8:45 - Jeff M. Blaney, Chiron
Evolution of Molecules to Fit a Binding Site of Known Structure.
9:45 Coffee Break
10:15 - Klaus Muller, Hoffmann-La Roche
On Solvation/Desolvation Problems in Molecular Structure Design.
11:15 - Mark A. Murcko, Vertex Pharmaceuticals
De Novo Drug Design.

PM - Empirical Force Field Development

7:30 - Chair: Kenny B. Lipkowitz, IUPUI
Computing AFM Topographic Maps.
7:45 - Anthony K. Rappe, Colorado State University
UFF2: A Force Field for Reactivity Studies Throughout the Periodic Table.
8:45 - Clark R. Landis, Wisconsin
Valence Bond Concepts Applied to Empirical Force Field Development: the Molecular Shapes of Hypervalent, Non-hypervalent, and Transition Metal Compounds.

Wednesday, July 6

AM - Dynamics Methods and Reaction Rates

8:30 - Chair: Peter A. Kollman, UCSF
Dynamics Calculations in Chemistry and Biology.
8:45 - Emily A. Carter, UCLA
Advances in Ab Initio Molecular Dynamics.
9:45 Coffee Break
10:15 - Donald G. Truhlar, University of Minnesota
Quantum Mechanical Dynamics.
11:15 - Nancy Makri, University of Illinois
Long Time Quantum Dynamics Via Path Integral Methods.

PM - Afternoon Discussion Session

3:30 - Issues in Thermodynamic Simulation: How Should the Computational Experiment Be Done?
Chair: Thomas Halgren, Merck
Discussants:
Bernie Brooks, NIH
Peter Kollman, UCSF
David Pearlman, Vertex Pharmaceuticals
Tjerk Straatsma, University of Houston

PM - General Poster Session

7:30 - Chair: Thomas Halgren

Thursday, July 7

AM - Biological Molecules and Macromolecular Structure

8:30 - Chair: Frank Brown, Glaxo
Protein Dynamics and Drug Design.
8:45 - Jeffrey Skolnick, Scripps Research Institute
De Novo Simulations of Protein Folding.
9:45 Coffee Break
10:15 - Michael L. Klein, University of Pennsylvania
Computer Simulation Studies of Amphiphilic Assemblies.
11:15 - David Eisenberg, UCLA
3D Profiles for Assignment of Amino Acid Sequences to Protein Folds and for Assessment of Protein Models.

PM - Organic Reactivity

7:30 - Chair: Michelle M. Francl, Bryn Mawr College
Using Charges as Reactive Indices: Solving the Instability Problem for Charges Derived from Electrostatic Potentials.
7:45 - Weston Thatcher Borden, University of Washington
Applications of Ab Initio Calculations to the Prediction, Understanding, and Correction of Experimental Results in Organic Chemistry.
8:45 - William L. Jorgensen, Yale University
Solvent Effects on Organic Reactions from Computer Simulations.

Friday, July 8

AM - Massively Parallel Computing and Applications

8:15 - Chair: Richard L. Hilderbrandt, National Science Foundation
NSF's Role in the Federal High Performance Computing and Communications Initiative.
8:30 - Monte Pettitt, University of Houston
Solvent-Induced Structures of Biomolecules by High Performance Computing.
9:30 - Klaus J. Schulten, University of Illinois
Simulations of Supramolecular Structures in Biology.
10:30 - Ricky A. Kendall, Pacific Northwest Labs
Computational Chemistry Application Design for Massively Parallel Supercomputers.

Financial support has been provided by:

Cray Research
Chiron Corporation
DuPont Merck Pharmaceuticals
Gordon Research Foundation
IBM
Lilly Research Laboratories
Merck Research Labs
Tripos


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