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Markov state modeling and dynamical coarse-graining via discrete relaxation path sampling

A method is derived to coarse-grain the dynamics of complex molecular systems to a Markov jump process (MJP) describing how the system jumps between cells that fully partition its state space. The main inputs are relaxation times for each pair of cells, which are shown to be robust with respect to p...

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Detalhes bibliográficos
Publicado no:J Chem Phys
Main Authors: Fačkovec, B., Vanden-Eijnden, E., Wales, D. J.
Formato: Artigo
Idioma:Inglês
Publicado em: AIP Publishing LLC 2015
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC5848775/
https://ncbi.nlm.nih.gov/pubmed/26233119
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4926940
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