Art

J-GLOBAL ID：201902233715618852   Reference number：19A0962898

Exploring Configuration Space and Path Space of Biomolecules Using Enhanced Sampling Techniques-Searching for Mechanism and Kinetics of Biomolecular Functions

強化サンプリング技術を用いた生体分子の配置空間と経路空間の探索-生体分子機能の機構と動力学の探索【JST・京大機械翻訳】

Author (5)： Fujisaki Hiroshi (Department of Physics, Nippon Medical School, 1-7-1 Kyonan-cho, Musashino, Tokyo 180-0023, Japan) ,  Fujisaki Hiroshi (AMED-CREST, Japan Agency for Medical Research and Development, 1-1-5 Sendagi, Bunkyo-ku, Tokyo 113-8603, Japan) ,  Moritsugu Kei (Graduate School of Medical Life Science, Yokohama City University, 1-7-29 Suehiro-cho, Tsurumi-ku, Yokohama 230-0045, Japan) ,  Matsunaga Yasuhiro (RIKEN Center for Computational Science, 7-1-26 Minatojima-minamimachi, Chuo-ku, Kobe, Hyogo 650-0047, Japan) ,  Matsunaga Yasuhiro (JST PRESTO, 4-1-8 Honcho, Kawaguchi, Saitama 332-0012, Japan)
Material： International Journal of Molecular Sciences (Web)  (Int J Mol Sci (Web))
Volume： 19  Issue： 10  Page： 3177  Publication year： 2018 
JST Material Number： U7038A  ISSN： 1422-0067  CODEN： IJMCFK  Document type： Article
Article type： 原著論文  Country of issue： Switzerland (CHE)  Language： ENGLISH (EN)

Abstract/Point： To understand functions of bio...

Register(free) or Log In to access     To see more with JDream III (charged).   {{ this.onShowAbsJLink("http://jdream3.com/lp/jglobal/index.html?docNo=19A0962898&from=J-GLOBAL&jstjournalNo=U7038A") }}

Thesaurus term： conformational transition ,  characterization ,  free energy ,  model ,  computer simulation ,  path search ,  bias ,  *rate theory ,  protein ,  steric conformation ,  Hamiltonian
Semi thesaurus term： 分子動力学シミュレーション ,  レプリカ交換 ,  マルチスケール ,  粗粒モデル ,  *生体分子 , 【Automatic Indexing@JST】

Author keywords (7)： molecular dynamics simulation ,  rare event ,  string method ,  multiscale enhanced sampling ,  weighted ensemble ,  multidrug transporter ,  Onsager-Machlup action

JST classification (3)： Proteins and peptides in general  (EB03010N) ,  Computer simulation  (JE11000H) ,  Molecular structure  (EB03020Y)

Reference (113)：

• Petsko, G.A.; Ringe, D. Protein Structure and Function (Primers in Biology); New Science Press Ltd.: London, UK, 2008.
• Berman, H.M.; Westbrook, J.; Feng, Z.; Gilliland, G.; Bhat, T.N.; Weissig, H.; Shindyalov, I.N.; Bourne, P.E. The Protein Data Bank. Nucleic Acids Res. 2000, 28, 235-242.
• Murata, K.; Wolf, M. Cryo-electron microscopy for structural analysis of dynamic biological macromolecules. Biochim. Biophys. Acta Gen. Subj. 2018, 1862, 324-334.
• Srajer, V.; Schmidt, M. Watching proteins function with time-resolved X-ray crystallography. J. Phys. D Appl. Phys. 2017, 50, 373001.
• Vos, M.H.; Liebl, U. Time-resolved infrared spectroscopic studies of ligand dynamics in the active site from cytochrome c oxidase. Biochim. Biophys. Acta (BBA)-Bioenerget. 2015, 1847, 79-85.

Terms in the title (7)： 強化 ,  サンプリング ,  生体分子 ,  配置空間 ,  経路 ,  探索 ,  動力学