1992 Gordon Research Conference on Computational Chemistry
June 29 - July 3, 1992
New Hampton, N.H., USA

Chairman: John M. McKelvey
Vice-Chairman: Ken Houk

Sponsors:
Gordon Research Foundation
Digital Equipment Corporation
Eastman Kodak Company
IBM
Sterling-Winthrop Pharmaceuticals
Tektronix

Program

Monday AM:

8:30 - Representative from GRC Office, Welcome and opening remarks.

Molecular Mechanics
Chair: Wayne Guida (Ciba-Geigy)

8:45 - Ken Lipkowitz (Indiana U. - Purdue U. - Indianapolis) - Modeling Enantioselectivity in Chiral Chromatography.
9:45 - 10:15 Coffee and Group Photo
10:15 - Axel Brunger (Yale U.) - Application of Simulated Annealing for Conformational Searches of Proteins.
11:15 - Ron Elber (U. of Chicago) - Reaction Path Studies of Conformational Transitions and Ligand Diffusion in Proteins.
12:30 Lunch

Monday PM:
Afternoon/Evening Poster Session, Chair: Ken Houk

Tuesday AM:

Local Density Functional Theory: An Alternative to Hartree-Fock Theory?
Chair: Dave Dixon

8:15 - Dave Dixon (E.I. Dupont, Wilmington) - Chemical Applications of Local Density Functional Theory.
8:40 - Axel Becke (Queens U.) - Density Functional Thermochemistry.
9:40 - 10:10 Coffee
10:10 - Tom Ziegler (U. Calgary) - A Study of Structure and Reactivity of Organometallic Complexes Using Density Functional Theory.
11:10 - Dennis Salahub (U. Montreal) - Quantum Mechanical Modeling Using Density Functional Theory.

Tuesday PM:

7:00 Business: Nominations and election procedure for 1994 Vice-Chairperson.

Dynamics in Electronic Structure Theory
Chair: Chris Culberson (Merck)

7:30 - Martin Field (Grenoble, France) - Use of Dynamics in Q.M. for Determination of Electronic Structures of Ground and Excited States.
8:30 - Mike Teter (Corning Glass) - Dynamic Reactions in Extended Systems: Defect Formation in Si02.

Wednesday AM:

Dielectric Media
Chair: Chris Cramer (Aberdeen Proving Grounds)

8:30 - Arieh Warshel (U. of Southern California) - Computer Simulations of Chemical Processes in Proteins in Solution.
9:30 - 10:00 Coffee
10:00 - Barry Honig (Columbia U.) - Continuum Treatment of Hydrophobic and Electrostatic Free Energies.
11:00 - Nigel Richards (U. Florida) - Modeling Photoactive Peptide Mimetics in Gas Phase and Solution.

Wednesday PM:
4:00 - 5:45 - Afternoon Discussion on Force Fields
Chair: Ken Merz (Penn State U.). Speakers: Arnie Hagler (BIOSYM), Tom Halgren (Merck), and Peter Kollman, (U. of California, San Francisco)

Afternoon/Evening Poster Session, Chair: Ken Houk

Thursday AM:

Electronic Structure Theory
Chair: Sid Topiol (Sandoz)

8:30 - Richard Friesner (Columbia U.) - New Algorithms for Electronic Structure Calculations for Large Molecules.
9:30 Coffee
10:00 - Martyn Guest (Daresbury) - Quantum Chemistry on Parallel Processors: Algorithms and Applications.
11:00 - Walter Thiel (U. Wuppertal) - Semiempirical Methods: Current Status and Perspectives.

6:00 Banquet: New England Dinner

Thursday PM:

Graphics and Reactivity
Chair: Ken Houk

7:30 - Jacques Weber (U. Geneva) - Chemical Reactivity and Molecular Graphics.
8:30 - Arthur Lesk (Cambridge) - Computer Graphics and Computational Analysis of Protein Structure.

Friday AM:

Quantum Modeling and Solids
Chair: Ron Felton (Georgia Tech)

9:00 - Richard Messmer (General Electric) - A New Type of Classical Force Field with Explict Electronic Degrees of Freedom: Theory and Application.
10:00 - 10:15 Coffee
10:20 - Vedene Smith (Queens U.) - Computational Chemistry of Solids: From the Microscopic to the Macroscopic.
11:30 Lunch

12:30 Busses Depart for Logan Airport


Dear Speaker/Attendee:

On Tuesday or Wednesday, as is the custom, there will be nominations and an election for the Vice-chairman for the next conference, assuming there is one!!..of course there will be! The policy is for the nominating committee to present a slate, and for the attendees to make nominations from the floor. This is not a November election so you have all the say in the election: no professional lobbyists are allowed on the grounds! It is the intent of this conference to be balanced between academia/government and industrial labs, applications permitting. So, also, is it the intent for the Chair, and Vice-chair, one to be from academia/government, and one be from industry and that they alternate for each conference.

This means that this year a selection will be made from the industrial sector. That person will assist Dr. Houk, from UCLA, for the next conference.

Think about it; who it shall be is up to you!

John


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