The Molecular Biology Society of Japan

[3P-0053] Extended applicability of molecular docking simulation for ligand design by optimizing configurational and conformational sampling spaces

〇Takuya Sumi1, Hiroshi Yamaguchi2, Ryuichiro Terada1, Jiyoung Kang1, Masaru Tateno1 (1.Grad.Sch. Life Sci., Univ. of Hyogo, 2.Grad.Sch. Med., Nagoya Univ.)

Structure activity relationship, Molecular mechanics, ab initio calculation, Electrostatic interaction, Force field

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