COMPWednesday, August 19, 2009

1:30 PM-4:10 PM Walter E. Washington Convention Center -- 144A, Oral
Molecular Mechanics
COMP's Stimulus Package: Free Energy for Everyone
Organizer:Emilio Xavier Esposito
Presiding:Rommie E Amaro
1:30 PMAlchemical predictions of free energies, from hydration to binding
David L Mobley
2:00 PMBenchmarks for validating and testing free energy calculations in molecular design
Michael Shirts
2:30 PMMolecular dynamics simulations and free energy calculations for predictions of siRNA duplex stability
Lingling Shen, Theresa L. Johnson, Simone Sciabola, Qing Cao, Robert V. Stanton, Susan L. Clugston, Zhigang Wang
3:00 PMIntermission
3:10 PMStructural and mechanistic modeling of the HER3/ErbB3 pseudo-kinase domain
Shannon E. Telesco, Fei Jia, Yingting Liu, Ravi Radhakrishnan
3:40 PMStructural changes and quantification of ligand affinity in lactose permease of Escherichia coli
Pushkar Y Pendse, Jeffery B. Klauda

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The 238th ACS National Meeting, Washington, DC, August 16-20, 2009