2002/07/31 by Sanghyun Park, Klaus Schulten · 1 citation
Physics and Astronomy · #physics.chem-ph #cond-mat.stat-mech #physics.bio-ph
paper · pdf · doi:10.1063/1.1570396
published as Journal of Chemical Physics 119, 1313 (2003) · v2; 4 pages including 5 figures
arxiv created 2002/08/06 · arxiv updated 2015/06/26
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.