Art

J-GLOBAL ID：201802235872289180   Reference number：18A0850300

Implementation of replica-exchange umbrella sampling in GAMESS

GAMESSにおけるレプリカ交換アンブレラサンプリングの実行【JST・京大機械翻訳】

Author (9)： Ito Shingo (Department of Chemistry, Graduate School of Science, Nagoya University, Nagoya, Aichi 464-8602, Japan) ,  Fedorov Dmitri G. (Research Center for Computational Design of Advanced Functional Materials (CD-FMat), National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, Ibaraki 305-8568, Japan) ,  Okamoto Yuko (Department of Physics, Graduate School of Science, Nagoya University, Nagoya, Aichi 464-8602, Japan) ,  Okamoto Yuko (Structural Biology Research Center, Graduate School of Science, Nagoya University, Nagoya, Aichi 464-8602, Japan) ,  Okamoto Yuko (Center for Computational Science, Graduate School of Engineering, Nagoya University, Nagoya, Aichi 464-8603, Japan) ,  Okamoto Yuko (Information Technology Center, Nagoya University, Nagoya, Aichi 464-8601, Japan) ,  Okamoto Yuko (JST-CREST, Nagoya, Aichi 464-8602, Japan) ,  Irle Stephan (Department of Chemistry, Graduate School of Science, Nagoya University, Nagoya, Aichi 464-8602, Japan) ,  Irle Stephan (WPI-Institute of Transformative Bio-Molecules, Nagoya University, Nagoya, Aichi 464-8601, Japan)
Material： Computer Physics Communications  (Comput Phys Commun)
Volume： 228  Page： 152-162  Publication year： 2018 
JST Material Number： E0081C  ISSN： 0010-4655  Document type： Article
Article type： 原著論文  Country of issue： Netherlands (NLD)  Language： ENGLISH (EN)

Abstract/Point： In GAMESS-US quantum chemistry...

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Thesaurus term： molecular dynamics ,  peptide ,  proton shift ,  steric conformation ,  *simulation ,  quantum chemistry
Semi thesaurus term： レプリカ交換法 ,  ルーチン ,  *アンブレラサンプリング ,  *レプリカ交換 ,  *GAMESS , 【Automatic Indexing@JST】

Author keywords (6)： Replica-exchange molecular dynamics ,  Multidimensional replica-exchange method ,  Umbrella sampling ,  Replica-exchange umbrella sampling ,  Density-functional tight-binding ,  GAMESS-US

JST classification (2)： Molecular structure  (EB03020Y) ,  Computer simulation  (JE11000H)

Terms in the title (3)： GAMESS ,  レプリカ交換 ,  アンブレラサンプリング