COMPWednesday, 31 August 2005

9:00 AM-12:00 PM Washington DC Convention Center -- 150A, Oral
Emerging Technologies in Computational Chemistry
Finalist Presentations
Organizer:Curt M. Breneman
9:00 AMIntroductory Remarks
9:10 AMQuantum computation for quantum chemistry
Alan Aspuru-Guzik, Anthony D. Dutoi, Martin Head-Gordon
9:30 AMAccurate computation and interpretation of spin-dependent properties in metalloproteins and bioinorganic complexes
Jorge H. Rodriguez
9:50 AMFirst-principles electronic structure approach for molecular structures, properties, and reactivity in solution: Towards chemical accuracy
Chang-Guo Zhan
10:10 AMComplete coverage of the shape space of drug-like molecules
Anthony Nicholls, J. Andrew Grant, James Haigh
10:30 AMIntermission
10:45 AMSurrogate docking: Structure-based virtual screening at high throughput speed
Sukjoon Yoon, Andrew Smellie, David S. Hartsough, Anton Filikov
11:05 AMMulti-timescale events simulation: From tensioned dynamics to chemo-coupled dynamics
Wei Yang, Martin Karplus
11:25 AMNew methods for calculating the absolute entropy and free energy from a Monte Carlo or molecular dynamics trajectory
Hagai Meirovitch, Ronald P White, Srinath Cheluvaraja
11:45 AMAward Presentation

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

The 230th ACS National Meeting, in Washington, DC, Aug 28-Sept 1, 2005