TCB Publications - Abstract

TCB Publications - Abstract

Sanghyun Park, Melih K. Sener, Deyu Lu, and Klaus Schulten. Reaction paths based on mean first-passage times. Journal of Chemical Physics, 119:1313-1319, 2003.

PARK2003 Finding representative reaction pathways is important for understanding the mechanism of molecular processes. We propose a new approach for constructing reaction paths based on mean first-passage times. This approach incorporates information about all possible reaction events as well as the effect of temperature. As an application of this method, we study representative pathways of excitation migration in a photosynthetic light-harvesting complex, photosystem I. The paths thus computed provide a complete, yet distilled, representation of the kinetic flow of excitation towards the reaction center, thereby succinctly characterizing the function of the system.

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