1996 Gordon Research Conference on Computational Chemistry

New Hampton School, New Hampton NH

June 30 - July 5, 1996

Chairman: Thomas A. Halgren (Merck Research Laboratories)

Vice-Chairman: Jeffry D. Madura (University of South Alabama)

The organizers are grateful to the Gordon Research Center and to the following organizations for providing funding for this conference:

Astra Hassle
Bristol-Myers Squibb
Chiron
Ciba-Geigy
DuPont Merck
Eastman Kodak
GlaxoWellcome
IBM
MDL Information Systems
Merck
Molecular Simulations, Inc.
Rohm and Haas Company
Sandoz
SmithKline Beecham
Zeneca Pharmaceuticals


Program

Sunday Evening, June 30, 1996, 7:30 PM - 10:00 PM

Advances in Molecular Mechanics and Dynamics: Methods and Applications

Darrin York (Harvard University), Discussion Leader
Introduction and Overview.
Tom Darden (NIEHS)
Use of Ewald Sums in Macromolecular Simulations: Efficiency and Efficacy.
Bruce Berne (Columbia University)
Efficient Molecular Dynamics Simulations via Coupling of RESPA with Fast Electrostatic Force Calculations.

Monday Morning, July 1, 1996, 8:30 AM - 12:30 PM

Beyond Conventional Molecular Mechanics

Tom Halgren (Merck Research Labs), Discussion Leader
Introduction and Overview.
Ron Levy (Rutgers University)
Solvation Thermodynamics with Polarizable Potentials.
Nohad Gresh (Universite Rene Descartes, Paris V)
Mono- and Oligoligated Complexes of Mg2+, Ca2+, Zn2+, and Cd2+ with Biolgoically Relevant Ligands: A Combined Ab Initio SCF Supermolecule and Molecular Mechanics Investigation.
Coffee Break
Bernie Brooks (National Institutes of Health)
Examining Enzyme Mechanism Using Combined QM/MM Techniques in Systems with Interconnected Classical and Quantum Domains.
Joint Discussion: Levy, Gresh, Brooks

Monday Evening, July 1, 1996, 7:30 PM - 9:30 PM

Poster Session I

Jeffry Madura (University of South Alabama), Chair

Tuesday Morning, July 2, 1996, 8:30 AM - 12:30 PM

Critical Analysis of Methodology for Free-Energy Calculations

Bruce Bush (Merck Research Labs), Discussion Leader
Introduction and Overview.
Peter Kollman (UCSF)
Free Energy Calculations on Simple and Complex Problems.
David Pearlman (Vertex Pharmaceuticals)
How is a free energy simulation best carried out? Comparative applications of widely-used approaches.
Coffee Break
Wilfred van Gunsteren (ETH, Zurich)
On Estimating the Relative Free Energy of Different Molecular States with Respect to a Single Reference State.
Joint Discussion: Kollman, Pearlman, van Gunsteren

Tuesday Evening, July 2, 1996, 7:30 PM - 9:45 PM

Quantum Mechanical Modeling of Molecular Solvation

Bill Jorgensen (Yale University)
Introduction and Overview.
Christopher Cramer (University of Minnesota)
Including Equilibrium Condensed-Phase Effects in Quantum Mechanical Calculations.
Jacopo Tomasi (University of Pisa)
Properties of Molecules in Condensed Phases with PCM Model: From Chemical Reactions to Material Science.

Wednesday Morning, July 3, 1996, 8:30 AM - 12:30 PM

Advances in Quantum Chemistry: Methods and Applications

George Fitzgerald (Oxford Molecular), Discussion Leader
Introduction and Overview.
Rich Friesner (Columbia University)
Pseudospectral Methods for Calculation of Electron Correlation in Large Molecules.
Benny Johnson (Q-chem)
The Continuous Fast Multipole Method: A Linear-Cost Approach for Large-Scale Density Functional Calculations.
Coffee Break
Mike Zerner (University of Florida)
Calculating the Electronic Spectroscopy of Large Complex Systems using the INDO Model Hamiltonian.
Joint Discussion: Friesner, Johnson, Zerner

Wednesday Afternoon, July 3, 1996

Discussion Session on Electrostatic/Continuum Models

Jeffry Madura (University of South Alabama), Chair
Panelists:
Don Bashford (Scripps Research Institute)
Malcom Davis (Bristol-Myers Squibb)
Mike Gilson (Center for Advanced Research in Biotechnology)
Anthony Nicholls (Daylight)

Wednesday Evening, July 3, 1996, 7:30 PM - 9:30 PM

Poster Session II
Jeffry Madura (University of South Alabama), Chair

Thursday Morning, July 4, 1996, 8:45 AM - 12:30 PM

Non-Protein Polymers

John McKelvey (Eastman Kodak), Discussion Leader
Introduction and Overview.
Tamar Schlick (NYU)
Simulating Super-Coiled DNA on a Macroscopic Level.
Terry Stouch (Bristol-Myers Squibb)
Current Topics in Biomembrane Simulations: Permeation, Morphology, and Transmembrane Proteins.
Coffee Break
Ruth Pachter (Wright Patterson Air Force Base)
The Design of Non-Linear Optical Materials.

Thursday Evening, July 4, 1996, 7:30 PM - 9:45 PM

Computer Assisted Drug Design and Discovery

Mark Murcko (Vertex Pharmaceuticals), Discussion Leader
Introduction and Overview.
Mike Miller (Merck Research Laboratories)
SQ - A Program for the Rapid Production of Multimolecular Superpositions.
Johan Aqvist (Uppsala University)
Binding Energy Prediction by Linear Response Methods with Applications to Structure-Based Drug Design.

Departure: 9:00 AM Friday Morning (Bus to Logan Airport)

Additional Acknowledgments:
The organizers would also like to thank the following companies and government laboratories, which provided some of the Speakers and Discussion Leaders:
Bristol-Myers Squibb, Eastman Kodak, NIEHS, NIH, Merck, Oxford Molecular, Vertex Pharmaceuticals, Wright Patterson AFB.
By agreeing to pay registration and travel expenses for their participants, these organizations enabled us to provide needed support to other conferees.


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