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What Markov state models can and cannot do: Correlation versus path-based observables in protein folding models

Markov state models (MSMs) have been widely applied to study the kinetics and pathways of protein conformational dynamics based on statistical analysis of molecular dynamics (MD) simulations. These MSMs coarse-grain both configuration space and time in ways that limit what kinds of observables they...

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Detalhes bibliográficos
Publicado no:J Chem Theory Comput
Main Authors: Suárez, Ernesto, Wiewiora, Rafal P., Wehmeyer, Chris, Noé, Frank, Chodera, John D., Zuckerman, Daniel M.
Formato: Artigo
Idioma:Inglês
Publicado em: 2021
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC8127341/
https://ncbi.nlm.nih.gov/pubmed/33904312
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.0c01154
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