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J-GLOBAL ID：201902250855555495   Reference number：19A0017851

Two polyhedral frameworks of an M₁₂L₂₄ spherical complex revealed by replica-exchange molecular dynamics simulations

レプリカ交換分子動力学シミュレーションにより明らかにされたM_12L_24球状錯体の2つの多面体フレームワーク【JST・京大機械翻訳】

Author (10)： Tachi Yuhei (Department of Physics, Graduate School of Science, Nagoya University, Nagoya, Aichi 464- 8602, Japan) ,  Sato Sota (Department of Chemistry, School of Science, The University of Tokyo and Japan Science and Technology Agency, Exploratory Research for Advanced Technology (ERATO), Isobe Degenerate π-Integration Project, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-0033, Japan) ,  Sato Sota (Department of Applied Chemistry, School of Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 111-8656, Japan) ,  Yoneya Makoto (National Institute of Advanced Industrial Science and Technology, 1-1-1 Umezono, Tsukuba 305-8568, Japan) ,  Fujita Makoto (Department of Applied Chemistry, School of Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 111-8656, 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)
Material： Chemical Physics Letters  (Chem Phys Lett)
Volume： 714  Page： 185-189  Publication year： 2019 
JST Material Number： B0824A  ISSN： 0009-2614  Document type： Article
Article type： 原著論文  Country of issue： Netherlands (NLD)  Language： ENGLISH (EN)

Abstract/Point： We performed replica-exchange ...

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Thesaurus term： *complex(compound) ,  crystallization ,  *molecular dynamics ,  *simulation ,  *computer simulation ,  self assembly ,  symmetry ,  potential energy
Semi thesaurus term： X線結晶構造解析 ,  パラジウムイオン ,  *分子動力学シミュレーション ,  *レプリカ交換 , 【Automatic Indexing@JST】

Author keywords (5)： Coordination complex ,  Spherical complex ,  Polyhedron ,  Self-assembly ,  Replica-exchange molecular dynamics

JST classification (1)： Molecular structure  (EB03020Y)

Terms in the title (6)： レプリカ交換 ,  分子動力学シミュレーション ,  球状 ,  錯体 ,  多面体 ,  フレームワーク