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J-GLOBAL ID：201802220670184501   Reference number：18A0491401

Exploring the selectivity of inhibitor complexes with Bcl-2 and Bcl-XL: A molecular dynamics simulation approach

Bcl-2とBcl-XLとの抑制剤複合体の選択性についての研究:分子動力学シミュレーションアプローチ【Powered by NICT】

Author (9)： Wakui Naoki (Department of Computer Science, School of Computing, Tokyo Institute of Technology, 2-12-1 Ookayama, Meguro-ku, Tokyo 152-8550, Japan) ,  Yoshino Ryunosuke (Education Academy of Computational Life Sciences, Tokyo Institute of Technology, 4259 Nagatsutacho, Midori-ku, Yokohama, Kanagawa 226-8501, Japan) ,  Yoshino Ryunosuke (Advanced Computational Drug Discovery Unit (ACDD), Institute of Innovative Research, Tokyo Institute of Technology, 4259 Nagatsutacho, Midori-ku, Yokohama, Kanagawa 226-8501, Japan) ,  Yasuo Nobuaki (Department of Computer Science, School of Computing, Tokyo Institute of Technology, 2-12-1 Ookayama, Meguro-ku, Tokyo 152-8550, Japan) ,  Ohue Masahito (Department of Computer Science, School of Computing, Tokyo Institute of Technology, 2-12-1 Ookayama, Meguro-ku, Tokyo 152-8550, Japan) ,  Ohue Masahito (Advanced Computational Drug Discovery Unit (ACDD), Institute of Innovative Research, Tokyo Institute of Technology, 4259 Nagatsutacho, Midori-ku, Yokohama, Kanagawa 226-8501, Japan) ,  Sekijima Masakazu (Department of Computer Science, School of Computing, Tokyo Institute of Technology, 2-12-1 Ookayama, Meguro-ku, Tokyo 152-8550, Japan) ,  Sekijima Masakazu (Education Academy of Computational Life Sciences, Tokyo Institute of Technology, 4259 Nagatsutacho, Midori-ku, Yokohama, Kanagawa 226-8501, Japan) ,  Sekijima Masakazu (Advanced Computational Drug Discovery Unit (ACDD), Institute of Innovative Research, Tokyo Institute of Technology, 4259 Nagatsutacho, Midori-ku, Yokohama, Kanagawa 226-8501, Japan)
Material： Journal of Molecular Graphics & Modelling  (J Mol Graph Model)
Volume： 79  Page： 166-174  Publication year： 2018 
JST Material Number： B0044D  ISSN： 1093-3263  Document type： Article
Article type： 原著論文  Country of issue： United States (USA)  Language： ENGLISH (EN)

Abstract/Point： B-cell lymphoma 2 (Bcl-2) fami...

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Thesaurus term： *computer simulation ,  secondary structure ,  hydrogen bond ,  B cell lymphoma ,  amino acid sequence ,  *inhibitor ,  interaction ,  *complex(substance) ,  binding site ,  *molecular dynamics ,  protein
Semi thesaurus term： 分子機構 ,  残基 ,  標的蛋白質 ,  阻害剤 ,  *分子動力学シミュレーション , 【Automatic Indexing@JST】

Author keywords (5)： Bcl-2 family ,  Bcl-2 ,  Bcl-XL ,  Selective inhibitors ,  Molecular dynamics

JST classification (2)： Molecular compounds  (CE02000C) ,  Molecular and genetic information processing  (JE15040B)

Terms in the title (7)： BCL-2 ,  Bcl-XL ,  抑制剤 ,  複合体 ,  選択性 ,  研究 ,  分子動力学シミュレーション