著者

藤崎 弘士

出版者

日本医科大学医学会

雑誌

日本医科大学医学会雑誌 (ISSN:13498975)

巻号頁・発行日

vol.9, no.2, pp.135-139, 2013 (Released:2013-05-08)

参考文献数

18

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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.