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Computational Chemistry

June 28 - July 3, 1998
Tilton School
Tilton, NH

Chair:
Jeffry D. Madura

Vice Chair:
Terry R. Stouch

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Conference History

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Contributors

Bristol-Myers Squibb
Chemical Computing Group
IBM
R.W. Johnson
Molecular Simulations
Novartis
Rohm-Haas
DuPont
Merck
Tripos
Zeneca

Sunday, June 28
2:00 pm - 11:00 pm		Arrival
6:00 pm - 7:00 pm		Dinner
7:30 pm - 7:45 pm		Welcome and Introduction
Advances in Quantum Mechanics (Methods and Applications)
Discussion Leader: John McKelvey (Kodak)
7:45 pm - 8:00 pm		Overview
8:00 pm - 8:30 pm	W. Yang (Duke University)	Linear-scaling quantum mechanical methods and applications
8:30 pm - 8:45 pm		Questions/Discussion
8:45 pm - 9:15 pm	Joe Golab (Amoco)	Industrial Chemistry Modeling: Now and In the 21st Century
9:15 pm - 9:30 pm		Questions/Discussion
9:30 pm - ??		Snack Bar

Monday, June 29
7:30 am - 8:30 am		Breakfast
8:30 am - 8:45 am		Pictures
Advances in Computer Simulations (Methods and Applications)
Discussion Leader: Jeffrey Evanseck (Miami University)
8:45 am - 9:00 am		Overview
9:00 am - 9:45 am	B. Monte Pettitt (University of Houston)	Semi-Grand Ensemble Simulations of Aqueous and Protein Solutions
9:45 am - 10:00 am		Questions/Discussion
10:00 am - 10:45 am	Steve J. Plimpton	Parallel Algorithms and Issues for Atomistic Simulations
10:45 am - 11:00 am		Questions/Discussion
11:00 am - 11:20 am		Break
11:20 am - 12:05 pm	J. A. McCammon (UCSD)	Protein Dynamics at 21
12:05 pm -12:20 pm		Questions/Discussion
12:30 pm - 1:30 pm		Lunch
6:00 pm - 7:00 pm		Dinner
Poster Session
Session Leader: Terry Stouch
7:30 pm - 9:30 pm		Poster Presentations

Tuesday, June 30
7:30 am - 8:30 am		Breakfast
The Future in Free Energy Perturbation (Methods and Applications)
Discussion Leader: David A. Pearlman (Vertex)
8:45 am - 9:00 am		Overview
9:00 am - 9:45 am	Tjerk P. Straatsma (PNL)	NWChem Molecular Dynamics
9:45 am - 10:00 am		Questions/Discussion
10:00 am - 10:45 am	Carol Post (Purdue University)	Self-consistency in Calculations of Enzyme-Ligand Conformational Free Energy
10:45 am - 11:00 am		Questions/Discussion
11:00 am - 11:20 am		Break
11:20 am - 12:05 pm	Wilfred van Gunsteren (ETH)	Rapid estimation of binding energies
12:05 pm -12:20 pm		Questions/Discussion
12:30 pm - 1:30 pm		Lunch
6:00 pm - 7:00 pm		Dinner
Advances in QM/MM (Methods and Applications)
Discussion Leader: Bernard R. Brooks
7:30 pm - 7:50 pm		Overview
7:50 pm - 8:25 pm	Michael Zerner (University of Florida)	Including Solvent Effects in Quantum Chemistry
8:25 pm - 8:40		Questions/Discussion
8:40 pm - 9:15 pm	Arieh Warshel (USC)	Simulations of Binding and Catalysis : ab initio QM/MM-FEP Approaches and Electrostatic Models
9:15 pm - 9:30 pm		Questions/Discussion
9:30 pm - ??		Snack Bar

Wednesday, July 1
7:30 am - 8:30 am		Breakfast
Receptor-Substrate Interactions
Discussion Leader: Jim Briggs (University of California, San Diego)
8:30 am - 8:45 am		Overview
8:45 am - 9:25 am	Pieter Stouten (Dupont-Merck)	Virtual high throughput screening using genetic algorithms
9:25 am - 9:40 am		Questions/Discussion
9:40 am - 10:20 am	Barry Honig (Columbia)	Protein Surface Properties and Molecular Recognition
10:20 am - 10:35 am		Questions/Discussion
10:35 am - 10:50 am		Break
10:50 am - 11:25 am	Cathy Peishoff (SmithKline-Beecham)	Ligand Design at SmithKline Beecham
11:25 am -11:40 am		Questions/Discussion
11:40 am - 12:15 pm	David Spellmeyer (CombiChem)	Computational Approaches to Library Design for Lead Optimization and Lead Evolution
12:15 pm -12:30 pm		Questions/Discussion
12:30 pm - 1:30 pm		Lunch
6:00 pm - 7:00 pm		Dinner
Poster Session
Session Leader: Terry Stouch
7:30 pm - 9:30 pm		Poster Presentations
9:30 pm - ??		Snack Bar

Thursday, July 2
7:30 am - 8:30 am		Breakfast
Advances in Force-Fields (Methods and Applications)
Discussion Leader: Kenny Lipkowitz (IUPUI)
8:45 am - 9:00 am		Overview
9:00 am - 9:45 am	Jeremy Smith (Sarclay)	Dynamics Of Proteins and Condensed Molecular Matter: Comparison of Simulation with Scattering Experiments
9:45 am - 10:00 am		Questions/Discussion
10:00 am - 10:45 am	Richard Lavery (IBPC, Paris)	Modeling DNA Deformations
10:45 am - 11:00 am		Questions/Discussion
11:00 am - 11:15 am		Break
11:15 am - 12:00 am	Alex MacKerrell (University of Maryland)	Balancing microscopic contributions with macroscopic observables in empirical force fields
12:00 am -12:15 pm		Questions/Discussion
12:30 pm - 1:30 pm		Lunch
6:00 pm - 7:00 pm		Dinner
Interfacial Simulations
Discussion Leader: Tony Haymet
7:30 pm - 7:50 pm		Overview
7:50 pm - 8:25 pm	Paulette Clancy (Cornell University)	Ice, Water and Hydrates: an Eclectic Review of Potential Models for Low Temperatures
8:25 pm - 8:40		Questions/Discussion
8:40 pm - 9:15 pm	Brian Laird (University of Kansas)	Simulations of Crystal-Melt Interfaces
9:15 pm - 9:30 pm		Questions/Discussion
9:30 pm - ??		Snack Bar

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