Session: Free Energy Computations in Drug Discovery


COMP		Thursday, 14 September 2006

9:00 AM-12:40 PM Moscone Center -- Room 220/222, Oral
Free Energy Computations in Drug Discovery

Organizers:	Matthew Clark Frank P. Hollinger
9:00 AM		Introductory Remarks
9:20 AM	368	Potential of mean force approach for calculating absolute binding affinities of protein-ligand complexes Michael S. Lee, Mark Olson
9:40 AM	369	The calculation of free energies of solvation as functions of temperature Adam Chamberlin
10:00 AM	370	Evaluation of rigorous and approximate free energy methods in lead optimization Matthew P. Repasky, B. Woody Sherman
10:20 AM	371	Analysis of the change in ligand entropy upon protein binding Chia-en Chang, Wei Chen, Visvaldas Kairys, Andrew J. McCammon, Michael K Gilson
10:40 AM		Intermission
11:00 AM	372	A multistep approach to structure based drug design: Studying ligand binding at the human neutrophil elastase Thomas Steinbrecher, David A. Case, Andreas Labahn
11:20 AM	373	On avoiding sampling and convergence problems in alchemical binding free energy calculations David L. Mobley, John D. Chodera, Ken A. Dill
11:40 AM	374	Grand canonical and systematic sampling for free energy computations Matthew Clark, Sia Meshkat, George Talbot
12:00 PM	375	Extension of the coupled reference interaction site model (RISM)/simulation methodology to the determination of relative solvation free energies of biological complexes Holly Freedman, Ly Le, Linh Huynh, Dmitry Tikhonov, Thanh N. Truong
12:20 PM		Concluding Remarks

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