| COMP | Tuesday, August 21, 2007 | ||
1:30 PM-4:15 PM BCEC -- 162A, Oral | |||
Quantum Chemistry | |||
| Organizer: | Adrian E Roitberg | ||
| Presiding: | Arthur J. Campbell | ||
| 1:30 PM | 243 | Computation of electron transfer energies for redox proteins by combining QM/MM and classical molecular dynamics simulation Jochen Blumberger | |
| 1:55 PM | 244 | Nature of ligand binding in HCV polymerase: Characterization of specific interactions from QM/MM calculations Jerry M. Parks, Hao Hu, Rama Kondru, Weitao Yang | |
| 2:20 PM | 245 | Exploring QM/MM paths for mapping reaction mechanisms H. Lee Woodcock III, Milan Hodoscek, Bernard R. Brooks | |
| 2:45 PM | Intermission | ||
| 3:00 PM | 246 | A design atom approach for the QM/MM covalent boundary Yingkai Zhang, Chuanyun Xiao | |
| 3:25 PM | 247 | Evaluation of different quantum mechanics methods applied to biological molecules: Potential and free energy surfaces of alanine and glycine dipeptides in vacuum and in water Gustavo de M. Seabra, Ross C Walker, Adrian E Roitberg | |
| 3:50 PM | 248 | QM/MM study of orotidine-5'-monophosphate decarboxylase I Feng W. Kuo, Courtney L Stanton, Christopher J. Mundy, Teodoro Laino, Kendall N. Houk | |
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Symposium Grid -- Division of Computers in Chemistry -- Session Listing
The 234th ACS National Meeting, Boston, MA, August 19-23, 2007