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Development of massive multilevel molecular dynamics simulation program, platypus (PLATform for dYnamic protein unified simulation), for the elucidation of protein functions

A massively parallel program for quantum mechanical‐molecular mechanical (QM/MM) molecular dynamics simulation, called Platypus (PLATform for dYnamic Protein Unified Simulation), was developed to elucidate protein functions. The speedup and the parallelization ratio of Platypus in the QM and QM/MM c...

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Detalhes bibliográficos
Publicado no:J Comput Chem
Main Authors: Takano, Yu, Nakata, Kazuto, Yonezawa, Yasushige, Nakamura, Haruki
Formato: Artigo
Idioma:Inglês
Publicado em: John Wiley and Sons Inc. 2016
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC4825406/
https://ncbi.nlm.nih.gov/pubmed/26940542
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.24318
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