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J-GLOBAL ID：201802245791544715   Reference number：18A0969741

Computational analysis for selectivity of histone deacetylase inhibitor by replica-exchange umbrella sampling molecular dynamics simulations

レプリカ交換アンブレラサンプリング分子動力学シミュレーションによるヒストンデアセチラーゼ阻害剤の選択性の計算解析【JST・京大機械翻訳】

Author (5)： Tsukamoto Shuichiro (Department of Physics, Graduate School of Science, Nagoya University, Nagoya, Aichi 464-8602, Japan) ,  Sakae Yoshitake (Department of Physics, Graduate School of Science, Nagoya University, Nagoya, Aichi 464-8602, Japan) ,  Itoh Yukihiro (Core Research for Evolutional Science and Technology (CREST), Japan Science and Technology Agency (JST), Kawaguchi, Saitama 332-0012, Japan) ,  Suzuki Takayoshi (Core Research for Evolutional Science and Technology (CREST), Japan Science and Technology Agency (JST), Kawaguchi, Saitama 332-0012, Japan) ,  Okamoto Yuko (Department of Physics, Graduate School of Science, Nagoya University, Nagoya, Aichi 464-8602, Japan)
Material： Journal of Chemical Physics  (J Chem Phys)
Volume： 148  Issue： 12  Page： 125102-125102-6  Publication year： 2018 
JST Material Number： C0275A  ISSN： 0021-9606  CODEN： JCPSA6  Document type： Article
Article type： 原著論文  Country of issue： United States (USA)  Language： ENGLISH (EN)

Abstract/Point： We performed protein-ligand do...

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Thesaurus term： active site ,  free energy ,  Mutation ,  docking ,  hydrophobic ,  *Computer Simulation ,  Proteins ,  Amino Acid Sequence ,  *histone deacetylase ,  ligand binding ,  Histone Deacetylase 2 ,  histone deacetylase 3 ,  *Molecular Dynamics Simulation ,  *umbrella sampling ,  *computer application ,  *utilization
Semi thesaurus term： *阻害剤 ,  *レプリカ交換 , 【Automatic Indexing@JST】

JST classification (3)： Molecular structure  (EB03020Y) ,  Other physical chemistry in general  (CB01030T) ,  Molecular compounds  (CE02000C)

Terms in the title (6)： レプリカ交換 ,  アンブレラサンプリング ,  分子動力学シミュレーション ,  ヒストンデアセチラーゼ阻害剤 ,  計算 ,  解析