第9巻 2013年4月　第2号

■基礎科学から医学・医療を見る

タンパク質へのリガンド結合に関する計算物理・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 Approaches to Ligand Binding for Proteins
Hiroshi Fujisaki
Department of Physics, Nippon Medical School

We review theoretical and computational approaches to ligand binding, one of the most relevant biomolecular events in a cell. Starting from a kinetic description of ligand binding, which is summarized by the use of the dissociation constant, we discuss simple docking simulations, the Molecular Mechanics/Poisson-Boltzmann Surface Area (Generalized Born Surface Area) approximation for binding free energy (intermediate level of approximation), and more rigorous free energy profile calculations, which will be used in the near future for designing and discovering drugs.

日医大医会誌 2013; 9(2), 135-139

Key words
ligand binding, binding free energy, docking simulations, molecular dynamics, Molecular Mechanics/Poisson-Boltzmann Surface Area (Generalized Born Surface Area), free energy profile

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：2012年11月30日　受理：2013年1月25日