| COMP | Monday, 11 September 2006 | ||
1:00 PM-5:35 PM Moscone Center -- Room 228/230, Oral | |||
Emerging Technologies in Computational Chemistry, Sponsored by Schrodinger, Inc | |||
| Organizer: | Curt M. Breneman | ||
| 1:00 PM | Introductory Remarks | ||
| 1:10 PM | 106 | Highly accurate first-principle prediction of ionization equilibria in proteins Jana Khandogin, Charles L. Brooks III | |
| 1:50 PM | 107 | Accelerating computations to order N for electrostatic interactions of biomolecular systems Benzhuo Lu, Xiaolin Cheng, Jingfang Huang, J. Andrew McCammon | |
| 2:30 PM | 108 | Novel statistical-thermodynamic method for computation of protein-ligand binding entropy: Docking tests with 11 scoring functions Anatoly M. Ruvinsky | |
| 3:10 PM | Intermission | ||
| 3:25 PM | 109 | Characterization of conformational equilibria through Hamiltonian replica-exchange simulations: Prevailing over large energy barriers, close confinement and strong entropic and solvation effects José D. Faraldo-Gómez, Benoît Roux | |
| 4:05 PM | 110 | QM/MM geometry optimization Thom Vreven, Michael J. Frisch | |
| 4:45 PM | 111 | Applications of the charge patching approach to individually heterostructured semiconductor nanocrystals Joshua Schrier, Denis Demchenko, Lin-Wang Wang | |
| 5:25 PM | Award Presentation | ||
Symposium Grid -- Division of Computers in Chemistry -- Session Listing
The 232nd ACS National Meeting, San Francisco, CA, September 10-14, 2006