COMPMonday, August 17, 2009

1:00 PM-5:00 PM Walter E. Washington Convention Center -- 143A, Oral
Emerging Technologies
Award Symposium
Organizer, Presiding:Curt M. Breneman
1:00 PMIntroductory Remarks
1:05 PMImplementation of coarse-grained models for molecular simulation on GPU architecture
Ian Tunbridge, Robert B. Best, Michelle M. Kuttel
1:35 PMA catchment basin self-avoiding simulated annealing algorithm
Minghai Li, Xi Lin
2:05 PMJust add water: The prediction of the water content of binding sites
Julien Michel, Julian Tirado-Rives, William L Jorgensen
2:35 PMRole of the active-site solvent in assessing feasibility of small-molecule lead discovery programs
Ye Che, Veerabahu Shanmugasundaram
3:05 PMIntermission
3:20 PMSimultaneous discrete optimization of color and electronic hyperpolarizabilities in a chemical subspace
B. Christopher Rinderspacher, Jan W. Andzelm, Adam M. Rawlett, Joseph Dougherty, David N. Beratan, Weitao Yang
3:50 PMQuantum-mechanical simulation of biological macromolecules and its application in structure-based drug design
Victor M. Anisimov, Vladislav L. Bugaenko, Claudio N. Cavasotto
4:20 PMCombining self-guided Langevin dynamics with temperature-based replica exchange enhances thermodynamic sampling of protein folding
Michael S. Lee, Mark Olson
4:50 PMAward Presentation

Symposium Grid -- Division of Computers in Chemistry -- Session Listing

Symposium Grid -- Chemistry and Global Security -- Session Listing

Symposium Grid -- Emerging Technologies -- Session Listing

The 238th ACS National Meeting, Washington, DC, August 16-20, 2009