ニュース

2016年07月15日 掲載 (Published 07/15/2016)


「Biophysics and Physicobiology」に 〈Special Issue: "Protein-Ligand Interactions"〉 Takako Sakano et al. “Molecular dynamics analysis to evaluate docking pose prediction”を掲載

日本生物物理学会欧文誌[Biophysics and Physicobiology]に以下の論文が新規掲載されました。

Takako Sakano, Md. Iqbal Mahamood, Takefumi Yamashita, Hideaki Fujitani
“Molecular dynamics analysis to evaluate docking pose prediction”

【Significance】
Molecular dynamics analysis to evaluate docking pose prediction

Computational prediction of the ligand-protein complex structure is a key to success in structure-based drug design. Although many computational (“docking”) methods have been proposed to predict ligand-protein complex structures, accuracy of the prediction is still limited. In this study, we demonstrate that molecular dynamics (MD) simulation can be used to assess binding structures predicted by docking and to provide complementary information. Also, we found that stability of the predicted ligand pose was moderately correlated to ligand similarity.


Biophysics and Physicobiology, Vol.13, pp. 181-194

URL:https://www.jstage.jst.go.jp/article/biophysico/13/0/13_181/_article