Reaction Pathways Based on the Gradient of the Mean First-Passage Time

Sanghyun Park; Klaus Schulten

doi:10.1063/1.1570396

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Reaction Pathways Based on the Gradient of the Mean First-Passage Time

Sanghyun Park·Klaus Schulten

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Abstract

Finding representative reaction pathways is necessary for understanding mechanisms of molecular processes, but is considered to be extremely challenging. We propose a new method to construct reaction paths based on mean first-passage times. This approach incorporates information of all possible reaction events as well as the effect of temperature. The method is applied to exemplary reactions in a continuous and in a discrete setting. The suggested approach holds great promise for large reaction networks that are completely characterized by the method through a pathway graph.

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Sanghyun Park, Klaus Schulten. 2002-08-06. Reaction Pathways Based on the Gradient of the Mean First-Passage Time. https://doi.org/10.1063/1.1570396

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