| COMP | Sunday, 10 September 2006 | ||
1:00 PM-5:00 PM Moscone Center -- Room 208/210, Oral | |||
General Oral: Quantum Chemistry | |||
| Organizer: | Jeffry D. Madura | ||
| 1:00 PM | 49 | Does nature use the variational theorem? A comparative study of enzyme active site geometry from crystal structures and quantum mechanics Jason DeChancie, Fernando Clemente, Hakan Gunaydin, Adam Smith, K. N. Houk, David Baker | |
| 1:25 PM | 50 | Enzyme binding specificity and catalytic mechanisms in both wild-type mAChE and H447I mutant: A combined QM/MM-FE and thermodynamic integration study Yuhui Cheng, Xiaolin Cheng, J. Andrew McCammon | |
| 1:50 PM | 51 | Efficiency of bimetal-aided phosphodiester bond cleavage in nucleotidyl transfer reactions Matteo Dal Peraro, Marco De Vivo, Michael L. Klein | |
| 2:15 PM | 52 | The nature of high energy phosphoryl bonds: An anomeric effect Jeffrey D. Evanseck, Eliza A. Ruben, Michael S. Chapman | |
| 2:40 PM | Intermission | ||
| 2:55 PM | 53 | Specific reaction parameterization for the AM1/d Hamiltonian for phosphoryl transfer reactions Kwangho Nam, Jiali Gao, Darrin M. York | |
| 3:20 PM | 54 | Theory and application of the novel Direct COSMO-RS model (D-COSMO-RS) Michael Diedenhofen, Andreas Klamt | |
| 3:45 PM | 55 | Solvation effects on the keto-enol tautomerization of malonaldehyde Mark A. Freitag, Trenton L. Pruden, David R. Moody, James T. Parker, Marcel Fallet | |
| 4:10 PM | 56 | QM/MM methods for large scale biochemical simulations: Implementation in NWChem computational chemistry package Marat Valiev | |
| 4:35 PM | 57 | Quadratic scaling multireference correlation in polyenes and long molecules with the local density matrix renormalization group Johannes Hachmann, Wim R. Cardoen, Garnet K-L. Chan | |
General Oral: Quantum Chemistry -- Next Session
Symposium Grid -- Division of Computers in Chemistry -- Session Listing
The 232nd ACS National Meeting, San Francisco, CA, September 10-14, 2006