| COMP | Monday, March 26, 2007 | ||
1:00 PM-5:15 PM Hyatt Regency McCormick -- 12 A, Oral | |||
General Oral: Molecular Mechanics | |||
| Sponsored by: | COMP | ||
| Organizer: | Emilio Xavier Esposito | ||
| Presiding: | Joshua A Plumley | ||
| 1:00 PM | 75 | Ab initio molecular dynamics simulations of shock properties of water Nir Goldman, Christopher J. Mundy, I Feng W. Kuo, Evan J. Reed, Laurence E. Fried, Alessandro Curioni | |
| 1:30 PM | 76 | Medium effects on organic reactions featuring elimination mechanisms in pure and mixed solvents from QM/MM simulations Orlando Acevedo | |
| 2:00 PM | 77 | Computational studies of the [Ca3P2]n n = 1, 2… cluster systems Chammi S Palehepitiya Gamage, Dennis S. Marynick, Kaori Ueno-Noto | |
| 2:30 PM | 78 | Modeling phase equilibria and transport in carbon dioxide expanded solvents Krzysztof Kuczera, Brian B Laird, Yao Houndonougbo | |
| 3:00 PM | Intermission | ||
| 3:15 PM | 79 | Force dependence of phosphoryl transfer during DNA synthesis/repair by a high fidelity polymerase from Bacillus stearothermophilus (BF) Ravindra Venkatramani, Ravi Radhakrishnan | |
| 3:45 PM | 80 | Long timescale dynamics of shocked nitromethane Evan J. Reed, Laurence E. Fried, M. Riad Manaa, Kurt R. Glaesemann, John Joannopoulos | |
| 4:15 PM | 81 | Atomistic simulation of a bound + mobile lubricant Douglas L. Irving, Donald W. Brenner | |
| 4:45 PM | 82 | Molecular dynamics simulation study of conformational and dynamic properties of self-assembled thiol monolayers on Au Taner E. Dirama, Joel A. Johnson | |
General Oral: Molecular Mechanics -- Next Session
Symposium Grid -- Division of Computers in Chemistry -- Session Listing
The 233rd ACS National Meeting, Chicago, IL, March 25-29, 2007