dorsal/arxiv
View SchemaReaction Pathways Based on the Gradient of the Mean First-Passage Time
| Authors | Sanghyun Park, Klaus Schulten |
|---|---|
| Categories | |
| ArXiv ID | physics/0207005 |
| URL | https://arxiv.org/abs/physics/0207005 |
| DOI | 10.1063/1.1570396 |
| Journal | Journal of Chemical Physics 119, 1313 (2003) |
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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"abstract": "Finding representative reaction pathways is necessary for understanding\nmechanisms of molecular processes, but is considered to be extremely\nchallenging. We propose a new method to construct reaction paths based on mean\nfirst-passage times. This approach incorporates information of all possible\nreaction events as well as the effect of temperature. The method is applied to\nexemplary reactions in a continuous and in a discrete setting. The suggested\napproach holds great promise for large reaction networks that are completely\ncharacterized by the method through a pathway graph.",
"arxiv_id": "physics/0207005",
"authors": [
"Sanghyun Park",
"Klaus Schulten"
],
"categories": [
"physics.chem-ph",
"cond-mat.stat-mech",
"physics.bio-ph"
],
"doi": "10.1063/1.1570396",
"journal_ref": "Journal of Chemical Physics 119, 1313 (2003)",
"title": "Reaction Pathways Based on the Gradient of the Mean First-Passage Time",
"url": "https://arxiv.org/abs/physics/0207005"
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