PHYSThursday, 1 September 2005

8:20 AM-11:40 AM Washington DC Convention Center -- 143A, Oral
Computational Exploration of Energy Landscapes: Challenges and Solutions
Biological Systems, Combustion, and Radicals
Organizers:C. David Sherrill
Anna I. Krylov
Presiding:Spiridoula Matsika
8:20 AMLesions in DNA subunits: Radicals derived from the guanine-cytosine base pair
Partha Pratim Bera, Henry F Schaefer III
9:00 AMLinear and non-linear spectroscopy of biological systems: Theory and experiment
Ian R. Gould
9:40 AMAccurate a priori kinetics for radical-radical reactions
Stephen J. Klippenstein, Lawrence B. Harding
10:20 AMIntermission
10:40 AMQM/MM potential energy surfaces for modeling mechanisms of enzymatic reactions
Alexander Nemukhin, Bella Grigorenko, Igor A. Topol, Stanley K. Burt
11:20 AMEnergy landscapes of multi-resolution protein models: Implications for the detection and generation of near-native structures
Michael S. Lee, Mark Olson

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