■基礎科学から医学・医療を見る
生体分子の構造変化に関する計算物理・化学的アプローチ
藤崎 弘士
日本医科大学基礎科学物理学
Physics and Chemistry Based Computational Approach to Conformational Change of Biomolecules
Hiroshi Fujisaki
Department of Physics, Nippon Medical School
I review several theoretical and computational approaches for calculating the conformational change of biomolecules, which is a key biomolecular event in cells. After discussing the motivation for the study of conformational change, I describe the path search algorithms in simple terms and discuss the application of the string method, a powerful path search method, to the calculation of minimum free energy pathways in an enzyme, adenylate kinase, which plays a role in converting ADP to AMP and ATP in cells. Finally I briefly mention a more advanced topic of path sampling for biomolecules.
日医大医会誌 2013; 9(4), 202-206
Key words
biomolecule, molecular dynamics, minimum free energy pathway, string method, parallel computing, transition path sampling
Correspondence to
Hiroshi Fujisaki, Department of Physics, Nippon Medical School, 2-297-2 Kosugi-cho, Nakahara-ku, Kawasaki 211-0063, Japan
E-mail：fujisaki@nms.ac.jp
受付：2013年7月4日 受理：2013年8月1日 |
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