PHYSWednesday, 31 August 2005

1:20 PM-4:40 PM Washington DC Convention Center -- 143A, Oral
Computational Exploration of Energy Landscapes: Challenges and Solutions
Potential Energy Functions for Biologically Relevant Systems
Organizers:C. David Sherrill
Anna I. Krylov
Presiding:Steven R. Gwaltney
1:20 PMQuantum chemical and mixed quantum mechanics/molecular mechanics modeling of protein energy landscapes
Richard A. Friesner
2:00 PMExamining reaction processes in macromolecular systems
Bernard R. Brooks, H. Lee Woodcock III
2:40 PMImprovements in the CHARMM all-atom force fields for biomolecules
Alexander D. MacKerell Jr.
3:20 PMIntermission
3:40 PMCorrelated ab initio QM/MM studies on enzymes
Walter Thiel
4:20 PMInduction and dispersion interactions via MAME distributed polarizabilities: Polarization and hydrogen bonding in water
Eugene V. Tsiper

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