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Revisiting and Computing Reaction Coordinates with Directional Milestoning
The method of Directional Milestoning is revisited. We start from an exact and more general expression and state the conditions and validity of the memory-loss approximation. An algorithm to compute a reaction coordinate from Directional Milestoning data is presented. The reaction coordinate is calc...
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| Main Authors: | , |
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| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
2011
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| Fag: | |
| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3116089/ https://ncbi.nlm.nih.gov/pubmed/21500798 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp111093c |
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