| PHYS | Monday, 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 | |||
| Sponsored by: | PHYS | ||
| Cosponsored by: | COMP | ||
| Organizers: | Richard Friesner Thomas E. Cheatham III | ||
| Presiding: | Matthew P. Jacobson | ||
| 1:20 PM | 121 | Hybrid quantum/classical molecular dynamics of hydrogen transfer reactions in enzymes Sharon Hammes-Schiffer | |
| 2:00 PM | 122 | Strengths and limitations of implicit solvent models for studying protein-ligand interactions Matthew P. Jacobson | |
| 2:40 PM | 123 | Realistic, quantitative descriptions of electron-transfer reactions: Diabatic free-energy surfaces from first-principles molecular dynamics P. H-L. Sit, Matteo Cococcioni, Nicola Marzari | |
| 3:00 PM | 124 | Accuracy in QM/MM simulations of organic and enzymatic reactions William L. Jorgensen, Julian Tirado-Rives | |
| 3:40 PM | 125 | Describing fundamental properties of protein-ligand binding through database mining Heather A. Carlson | |
| 4:20 PM | 126 | Assessing the accuracy of free energies calculated by molecular simulation David A Kofke | |
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Symposium Grid -- Division of Physical Chemistry -- Session Listing
The 233rd ACS National Meeting, Chicago, IL, March 25-29, 2007