Session: Measures of Accuracy and Reliability in Molecular Simulation


PHYS		Monday, 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
Sponsored by:	PHYS
Cosponsored by:	COMP
Organizers:	Richard Friesner Thomas E. Cheatham III
Presiding:	Ronald M. Levy
8:20 AM	89	Effective interactions in condensed phase systems Gregory A. Voth
9:00 AM	90	Quantity begets quality: Assessing and enhancing sampling adequacy in molecular dynamics simulations David E. Shaw
9:40 AM	91	Agreement 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 AM	92	Accuracy 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 AM	93	Connecting NMR relaxation parameters to MD simulations: A new look at an old problem David A. Case
11:20 AM	94	Increasingly accurate implicit solvent models: What will it take? Jessica MJ. Swanson

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