Quantum Dynamics from Classical Trajectories: Direct simulation of charge transfer in enzymes and molecular catalysts
Event details
| Date | 06.11.2012 |
| Hour | 14:00 › 15:15 |
| Speaker |
Prof. Thomas F. Miller, III Division of Chemistry and Chemical Engineering, California Institute of Technology |
| Location | |
| Category | Conferences - Seminars |
Condensed-phase charge-transfer reactions are a central feature of many biological and synthetic catalytic pathways. The development of accurate, scalable methods to simulate and understand these reactions is thus a central challenge for chemical theory. In the first part of the talk, we will describe recently developed path-integral methods for the direct simulation of condensed-phase electron transfer, proton transfer, and proton-coupled electron transfer (PCET) reactions. Specific applications will include (i) characterization of the role of nanometer-scale protein fluctuations in facilitating enzyme-catalyzed hydrogen transfer and (ii) comparison of concerted vs. sequential reaction pathways for PCET in mixed-valence iron bi-imidazoline systems. In the second part of the talk, we will discuss recent advances in the use of exactly embedded density functional theory methods to obtain potential energy surfaces for chemical reactions.
Practical information
- General public
- Free
Organizer
- Prof. Jiri Vanicek