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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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Detalhes bibliográficos
Main Authors: Kirmizialtin, Serdal, Elber, Ron
Formato: Artigo
Idioma:Inglês
Publicado em: 2011
Assuntos:
Acesso em linha: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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