Gordon Research Conference on Computational Chemistry 1990

1990 Gordon Research Conference on Computational Chemistry
June 17-22
Plymouth State College (South)
Plymouth, New Hampshire

William L. Jorgensen, Chairman
John M. McKelvey, Vice-Chairman

Program

Sunday, June 17

4:00 pm - Bus from Terminal D at Logan Airport
6:00 - Reception
7:00 - Dinner

Monday, June 18

Molecular Design
Chair: Richard D. Cramer III, Tripos Associates

9:00 am - William L. Jorgensen, Yale University, and John M. McKelvey, Eastman Kodak Company
Welcome.
9:15 - Garland R. Marshall, Washington University
Systematic Search in Conformational Analysis.
10:05 - Coffee Break
10:35 - Peter Gund, Merck Sharp & Dohme Research Labs
On the Utility of Computational Chemistry for Drug Discovery.
11:25 - Paul A. Bartlett, Univ. of California, Berkeley
CAVEAT: Development and Applications of a Structure-Design Program.
12:15 - End of session

12:30 - Lunch
6:00 - Dinner

7:30 - 9:30pm - Poster Session

Tuesday, June 19

Biomolecular Dynamics I
Chair: Peter A. Kollman, Univ. of California, San Francisco

8:45 am - J. Andrew McCammon, University of Houston
Computer Simulations in Molecular Biophysics.
9:30 - Olle Teleman, University of Lund
Molecular Dynamics Simulation and Spectroscopy Applied to Bovine Calbindin D9k.
10:15 - Coffee Break
10:45 - Ronald M. Levy, Rutgers University
Determination of Native and Partially Folded Structures of Proteins in Solution.
11:30 - Peter G. Wolynes, University of Illinois
Spin Glass Engineering and the Protein Folding Problem.
12:15 pm - End of session.

Tuesday, June 19

Conformer Searching/Multiple Minima Problem
Chair: Donald B. Boyd, Eli Lilly & Co.

7:30 pm - Martin Saunders, Yale University
The Stochastic Search Method for Finding Conformers of Molecules.
8:20 - Harold A. Scheraga, Cornell University
The Multiple Minima Problem in Protein Folding.
9:10 - End of session.

Wednesday, June 20

Ab Initio Quantum Theory
Chair: Kenneth Lipkowitz, IUPUI

8:45 am - Warren J. Hehre, Univ. of California, Irvine
Development of Intermolecular Potential Energy Functions.
9:30 - Kenneth B. Wiberg, Yale University
Rotational Barriers.
10:15 - Coffee Break
10:45 - Kendall N. Houk, Univ. of California, Los Angeles
Ab Initio and Empirical Studies of Enone Photocycloadditions.
11:30 - Weston T. Borden, Univ. of Washington
Ab Initio Calculations on Dehydrocubanes and Cubyl Cations - Learning Something that Experimental Chemists Do Not Already Know.
12:15 pm - End of Session

12:30 - Lunch
6:00 - Dinner

7:30 - 9:30pm - Poster Session

Thursday, June 21

Advanced Computers and Graphics
Chair: Leland C. Allen, Princeton University

8:45 am - John J. Wendeloski, E. I. du Pont de Nemours & Co.
Probing Ordered Polymer Structures Using Molecular Dynamics.
9:30 - Paul A. Bash, Massachusetts Institute of Technology
Massively Parallel Computers; Computational Molecular Biology for the 1990s and Beyond.
10:15 - Coffee Break
10:45 - Klaus Schulten, University of Illinois
Molecular Dynamics on Parallel Computers and Accelerator Boards - Photosynthetic Reaction Center and Bacterial Rhodopsin.
11:30 - Bernard Brooks, National Institutes of Health
Advances in Molecular Dynamics; Hardware, Algorithms, and Applications.
12:15 pm - End of session.

Thursday, June 21

Biomolecular Dynamics II
Chair: William L. Jorgensen, Yale

7:30 pm - Martin Karplus, Harvard University
Molecular Dynamics of Macromolecules.
8:20 - Michael A. Levitt, Stanford University
Simulations of Proteins and Nucleic Acids in Solution.
9:10 - End of session.

Friday, June 22

Surfaces and Solids
Chair: Michael C. Zerner, University of Florida

9:00 am - Barbara J. Garrison, Pennsylvania State University
Molecular Dynamics Simulations of Reactions at Semiconductor Interfaces.
9:50 - Coffee Break
10:20 - M.-H. Whangbo, North Carolina State University
Electronic and Structural Properties of Low Dimensional Metallic Compounds.
11:10 - End of Session.

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