PHYSSunday, March 25, 2007

1:20 PM-4:40 PM McCormick Place South -- Room S402A, Level 4, Oral
Measures of Accuracy and Reliability in Molecular Simulation
Enzyme and Ribozyme Function
Organizers:Richard A. Friesner
Thomas E. Cheatham III
Presiding:Darrin M. York
1:20 PMTheoretical studies of ribozyme catalysis
Darrin M. York
2:00 PMOn accuracy and reliability in simulations of enzyme catalysis
Arieh Warshel
2:40 PMToward accurate descriptions of phosphate hydrolysis reactions with QM/MM approach
Yang Yang, Qiang Cui
3:00 PMEvaluation of recent methods for examining macromolecular systems
B. R. Brooks, Jeffery B. Klauda, H. Lee Woodcock III, Xiongwu Wu
3:40 PMIs the Ewald summation still necessary? Pairwise alternatives to the accepted standard for long-range electrostatics
J. Daniel Gezelter, Christopher J. Fennell
4:20 PM“Proton holes” in long-range proton transfer reactions in solution and enzymes
Demian Riccardi, Peter Koenig, Qiang Cui

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The 233rd ACS National Meeting, Chicago, IL, March 25-29, 2007