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Optimal Dimensionality Reduction of Multistate Kinetic and Markov-State Models

[Image: see text] We develop a systematic procedure for obtaining rate and transition matrices that optimally describe the dynamics of aggregated superstates formed by combining (clustering or lumping) microstates. These reduced dynamical models are constructed by matching the time-dependent occupan...

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Detalhes bibliográficos
Publicado no:J Phys Chem B
Main Authors: Hummer, Gerhard, Szabo, Attila
Formato: Artigo
Idioma:Inglês
Publicado em: American Chemical Society 2014
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC4516310/
https://ncbi.nlm.nih.gov/pubmed/25296279
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp508375q
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