COMPSunday, 28 August 2005

8:55 AM-12:10 PM Washington DC Convention Center -- 151A, Oral
Modeling Water in Protein-Ligand Interfaces
Force-field Based Energetics
Organizers:Leslie A. Kuhn
Michael Feig
8:55 AMIntroductory Remarks
9:00 AMWater in hydrophobic confinement: Structure, dynamics, and function
Gerhard Hummer
9:30 AMEffective potentials for protein folding and binding with applications using replica exchange simulations
Ronald M. Levy, Michael Andrec, Anthony K. Felts, Emilio Gallicchio, Y. Zenmei Ohkubo
10:00 AMWater in protein interiors and protein-ligand interfaces
Steven Rick
10:30 AMIntermission
10:40 AMThe role of water and solvation in mediating protein-ligand interactions
Charles L. Brooks III, Olgun Guvench
11:10 AMEvaluation of continuum methods and partial charge models for estimating changes in hydration free energies associated with protein-ligand binding
Robert C. Rizzo, Tiba Aynechi, David A. Case, Irwin D. Kuntz
11:40 AMHybrid approach to explicitly consider solvent molecules in MM-PBSA binding free energy calculations
Holger Gohlke

Modeling Water in Protein-Ligand Interfaces -- Next Session

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