| PHYS | Wednesday, August 22, 2007 | ||
8:20 AM-12:00 PM BCEC -- 158, Oral | |||
Quantum Mechanics and Statistical Mechanics: Can One Avoid the Other? | |||
| QM/MM Methods and Applications | |||
| Organizers: | Jiali Gao Sharon Hammes-Schiffer | ||
| Presiding: | Wei Yang | ||
| 8:20 AM | 262 | Mixed QM/MM methods based on high resolution protein structure prediction and ab initio quantum chemistry: Methodology and applications Richard Friesner | |
| 9:00 AM | 263 | QM/MM simulations of organic and enzymatic reactions William L. Jorgensen | |
| 9:40 AM | 264 | Ab initio QM/MM molecular dynamics simulation of enzyme catalysis in histone lysine methylation Yingkai Zhang, Shenglong Wang, Po Hu | |
| 10:00 AM | Intermission | ||
| 10:20 AM | 265 | Hydrolysis of formamide and the proficiency of amidohydrolases: The burden borne by kW Kenneth M. Merz Jr. | |
| 11:00 AM | 266 | A quantum picture of hemoglobin affinity Victor Guallar, Raul Alcantara | |
| 11:40 AM | 267 | How important is sampling in spectroscopic characterizations of metalloenzymes using QM/MM simulations? Shuo Yang, Demian Riccardi, Nilanjan Ghosh, Qiang Cui | |
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Symposium Grid -- Division of Physical Chemistry -- Session Listing
The 234th ACS National Meeting, Boston, MA, August 19-23, 2007