| PHYS | Wednesday, August 22, 2007 | ||
1:20 PM-5:00 PM BCEC -- 158, Oral | |||
Quantum Mechanics and Statistical Mechanics: Can One Avoid the Other? | |||
| Free Energies and Sampling | |||
| Organizers: | Jiali Gao Sharon Hammes-Schiffer | ||
| Presiding: | Yingkai Zhang | ||
| 1:20 PM | 300 | Techniques for free energies estimation using ab initio QM/MM methods Bernard R. Brooks, H. Lee Woodcock III, Wenjun Zheng | |
| 2:00 PM | 301 | Free energies of chemical reactions in enzyme and in solution Hao Hu, Weitao Yang | |
| 2:40 PM | 302 | Sampling enhanced quantum mechanical potential based free energy simulations Hongzhi Li, Wei Yang | |
| 3:00 PM | Intermission | ||
| 3:20 PM | 303 | Using statistical mechanics with quantum mechanics for enzymes and nanoparticles Donald G. Truhlar, Divesh Bhatt, Agnieszka Dybala-Defratyka, Jiali Gao, Mireia Garcia-Viloca, Zhen Hua Li, Piotr Paneth, Jingzhi Pu, J. Ilja Siepmann | |
| 4:00 PM | 304 | Consistent and effective sampling in ab initio QM/MM simulations Arieh Warshel | |
| 4:40 PM | 305 | Ab initio molecular dynamics study of nucleophilic attack of hydroxide on CO2 and manganese porphyrin hydration Kevin Leung, Ida M. B. Nielsen, Ira Kurtz, Craig J Medforth | |
Previous Session -- Quantum Mechanics and Statistical Mechanics: Can One Avoid the Other?
Symposium Grid -- Division of Physical Chemistry -- Session Listing
The 234th ACS National Meeting, Boston, MA, August 19-23, 2007