| PHYS | Tuesday, August 21, 2007 | ||
1:20 PM-4:40 PM BCEC -- 160C, Oral | |||
Computational Electrochemistry for New Energy | |||
| Biological Applications | |||
| Organizer: | Donald G. Truhlar | ||
| Official: | Michel Dupuis | ||
| 1:20 PM | 246 | Simulation of macromolecular proton transfer equilibria with Q-HOP molecular dynamics Volkhard Helms, Wei Gu, Tomaso Frigato, Elena Herzog, C. Roy D. Lancaster | |
| 2:00 PM | 247 | Computational bioelectrochemistry for cytochrome-electrode interfaces Kevin M. Rosso, Sebastien Kerisit, Marat Valiev, Dayle M. A. Smith, N. Aaron Deskins, Svetlana V. Yanina, Nicholas S. Wigginton, T. P. Straatsma, Michel Dupuis | |
| 2:40 PM | 248 | Computation of Franck-Condon factors for intra-protein electron transfer reactions: Benchmark calculations on Ru(His33)(bpy)2im modified cytochrome c Jochen Blumberger | |
| 3:00 PM | Intermission | ||
| 3:15 PM | 249 | Theoretical investigation of the reduction of flavins and the effect of substitutions on the isoalloxazine ring Sudeep Bhattacharyay, Sanchita Hati, Marian T. Stankovich, Jiali Gao, Donald G. Truhlar | |
| 3:55 PM | 250 | QM/MM analysis of reduction in flavoenzymes Junjun Yu, Qiang Cui | |
| 4:15 PM | 251 | Computational studies of oxygen reduction by cofacial porphyrins Richard P Muller, David Ingersoll | |
| 4:35 PM | Concluding Remarks | ||
Previous Session -- Computational Electrochemistry for New Energy
Symposium Grid -- Division of Physical Chemistry -- Session Listing
The 234th ACS National Meeting, Boston, MA, August 19-23, 2007