Session: Free Energy Computations in Drug Discovery


COMP		Thursday, 14 September 2006

1:00 PM-6:00 PM Moscone Center -- Room 220/222, Oral
Free Energy Computations in Drug Discovery

Organizers:	Matthew Clark Frank P. Hollinger
1:00 PM		Introductory Remarks
1:30 PM	398	Quantifying the conformation space of FKBP ligand binding Michael R. Shirts, Christopher D. Snow, Guha Jayachandran, Vijay S. Pande, Richard Friesner
2:00 PM	399	Use of free energy methods and structure-based drug design in the discovery of a potential new class of drugs for diabetes M. Rami Reddy, Mark D. Erion, Qun Dang, Paul D. van Poelje, William N. Lipscomb
2:30 PM	400	Water binding free energy: A critical component of successful structure based drug design Frank P. Hollinger, Ted T. Fujimoto
3:00 PM	401	Quorum-quenching proteins as therapeutic targets: Binding and reaction mechanism Katrin Spiegel, Marco De Vivo, Matteo Dal Peraro, Michael L. Klein
3:30 PM		Intermission
4:00 PM	402	Free energy surfaces for binding of COX-2 inhibitors: A combined computational study of Shape Signatures, docking and metadynamics Zhiwei Liu, Mukesh Kumar, Preston B. Moore, Randy J. Zauhar
4:30 PM	403	Binding free energy calculations in the polar and nonpolar T4 lysozyme mutants Yuqing Deng, Benoit Roux
5:00 PM	404	What is the statistical-thermodynamic cost of binding entropy in protein-ligand docking and virtual screening? Anatoly M. Ruvinsky
5:30 PM		Concluding Remarks

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