PHYSMonday, March 26, 2007

8:20 AM-11:40 AM McCormick Place South -- Room S402A, Level 4, Oral
Measures of Accuracy and Reliability in Molecular Simulation
Simulation Methods/Force Fields
Organizers:Richard A. Friesner
Thomas E. Cheatham III
Presiding:Ronald M. Levy
8:20 AMEffective interactions in condensed phase systems
Gregory A. Voth
9:00 AMQuantity begets quality: Assessing and enhancing sampling adequacy in molecular dynamics simulations
David E. Shaw
9:40 AMAgreement with the Maxwell-Boltzmann distribution can be a flawed diagnostic for both accuracy and temperature in molecular dynamics simulations
Randall B. Shirts, Scott R. Burt, Aaron M. Johnson
10:00 AMAccuracy and reliability in biomolecular simulations: How accurate, reliable, and efficient is the replica exchange simulation method?
Ronald Levy, Anthony K. Felts, Emilio Gallicchio, Michael Andrec, Weihua Zheng
10:40 AMConnecting NMR relaxation parameters to MD simulations: A new look at an old problem
David A. Case
11:20 AMIncreasingly accurate implicit solvent models: What will it take?
Jessica MJ. Swanson

Previous Session -- Measures of Accuracy and Reliability in Molecular Simulation -- Next Session

Symposium Grid -- Division of Physical Chemistry -- Session Listing

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