PHYSMonday, March 26, 2007

1:20 PM-4:40 PM McCormick Place South -- Room S402A, Level 4, Oral
Measures of Accuracy and Reliability in Molecular Simulation
Protein-Ligand Interactions
Organizers:Richard A. Friesner
Thomas E. Cheatham III
Presiding:Matthew P. Jacobson
1:20 PMHybrid quantum/classical molecular dynamics of hydrogen transfer reactions in enzymes
Sharon Hammes-Schiffer
2:00 PMStrengths and limitations of implicit solvent models for studying protein-ligand interactions
Matthew P. Jacobson
2:40 PMRealistic, quantitative descriptions of electron-transfer reactions: Diabatic free-energy surfaces from first-principles molecular dynamics
Patrick H-L. Sit, Matteo Cococcioni, Nicola Marzari
3:00 PMAccuracy in QM/MM simulations of organic and enzymatic reactions
William L. Jorgensen, Julian Tirado-Rives
3:40 PMDescribing fundamental properties of protein-ligand binding through database mining
Heather A. Carlson
4:20 PMAssessing the accuracy of free energies calculated by molecular simulation
David A Kofke

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The 233rd ACS National Meeting, Chicago, IL, March 25-29, 2007