Development of massive multilevel molecular dynamics simulation program, Platypus (PLATform for dYnamic Protein Unified Simulation), for the elucidation of protein functions.

Takano, Yu; Nakata, Kazuto; Yonezawa, Yasushige; Nakamura, Haruki

Takano, Yu; Nakata, Kazuto; Yonezawa, Yasushige; Nakamura, Haruki.

Afiliação

Takano Y; Research Center for State-of-the-Art Functional Protein Analysis, Institute for Protein Research, Osaka University, 3-2 Yamadaoka, Suita, Osaka, 565-0871, Japan.
Nakata K; Department of Frontier Sciences, Graduate School of Information Sciences, Hiroshima City University, 3-4-1 Ozuka-Higashi, Asa-Minami-Ku, Hiroshima, 731-3194, Japan.
Yonezawa Y; 1st Government and Public Solutions Division, NEC Corporation, 5-7-1, Shiba, Minato-Ku, Tokyo, 108-8001, Japan.
Nakamura H; Research Center for State-of-the-Art Functional Protein Analysis, Institute for Protein Research, Osaka University, 3-2 Yamadaoka, Suita, Osaka, 565-0871, Japan.

J Comput Chem ; 37(12): 1125-32, 2016 May 05.

Article em En | MEDLINE | ID: mdl-26940542

Assuntos

Proteínas Luminescentes/química; Proteínas Luminescentes/metabolismo; Simulação de Dinâmica Molecular; Teoria Quântica; Software; Água/química

Palavras-chave

K computer; QM/MM-MD simulation; massively parallel computations; parallelization ratio; speedup

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Texto completo: 1 Base de dados: MEDLINE Assunto principal: Teoria Quântica / Software / Simulação de Dinâmica Molecular / Proteínas Luminescentes Idioma: En Ano de publicação: 2016 Tipo de documento: Article

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