Quantum Dynamics from Classical Trajectories: Direct Simulation of Charge Transfer in Enzymes and Molecular Catalysts

Quantum Dynamics from Classical Trajectories: Direct Simulation of Charge Transfer in Enzymes and Molecular Catalysts

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 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 [1-3]. Specific
applications will include (i) characterization of the role of nanometer-scale protein fluctuations in facilitating enzyme-catalyzed
hydrogen transfer [4] and (ii) comparison of concerted vs. sequential reaction pathways for PCET in mixed-valence iron bi-
imidazoline systems.
 

Refreshments will be available before the seminars
Contact: Carol Verduzco at (310) 206-4956 or carol@chem.ucla.edu for more information