Molecular dynamics coupled with a virtual system for effective conformational sampling.

Hayami, Tomonori; Kasahara, Kota; Nakamura, Haruki; Higo, Junichi

Hayami, Tomonori; Kasahara, Kota; Nakamura, Haruki; Higo, Junichi.

Afiliação

Hayami T; Institute for Protein Research, Osaka University, 3-2 Yamadaoka, Suita, Osaka, 565-0871, Japan.
Kasahara K; College of Life Sciences, Ritsumeikan University, 1-1-1 Noji-higashi, Kusatsu, Shiga, 525-8577, Japan.
Nakamura H; Institute for Protein Research, Osaka University, 3-2 Yamadaoka, Suita, Osaka, 565-0871, Japan.
Higo J; Institute for Protein Research, Osaka University, 3-2 Yamadaoka, Suita, Osaka, 565-0871, Japan.

J Comput Chem ; 39(19): 1291-1299, 2018 07 15.

Article em En | MEDLINE | ID: mdl-29464736

Palavras-chave

all-atom model; canonical sampling; enhanced sampling; free-energy landscape; reaction coordinate

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2018 Tipo de documento: Article

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2018 Tipo de documento: Article