Multiensemble Markov models of molecular thermodynamics and kinetics.

Wu, Hao; Paul, Fabian; Wehmeyer, Christoph; Noé, Frank

Wu, Hao; Paul, Fabian; Wehmeyer, Christoph; Noé, Frank.

Afiliação

Wu H; Department of Mathematics and Computer Science, Freie Universität Berlin, 14195 Berlin, Germany.
Paul F; Department of Mathematics and Computer Science, Freie Universität Berlin, 14195 Berlin, Germany.
Wehmeyer C; Department of Mathematics and Computer Science, Freie Universität Berlin, 14195 Berlin, Germany.
Noé F; Department of Mathematics and Computer Science, Freie Universität Berlin, 14195 Berlin, Germany frank.noe@fu-berlin.de.

Proc Natl Acad Sci U S A ; 113(23): E3221-30, 2016 Jun 07.

Article em En | MEDLINE | ID: mdl-27226302

Palavras-chave

Bennett acceptance ratio; Markov state models; enhanced sampling; molecular dynamics; transition-based reweighting analysis method

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Tipo de estudo: Health_economic_evaluation Idioma: En Revista: Proc Natl Acad Sci U S A Ano de publicação: 2016 Tipo de documento: Article País de afiliação: Alemanha País de publicação: Estados Unidos

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