[Published online Journal of Computer Chemistry, Japan Vol.15, 71-73, by J-STAGE]
<Title:> 古典ポテンシャル系のメタダイナミクスによる準安定構造探索
<Author(s):> 谷田 義明, 松浦 東
<Abstract:> We have performed metadynamics to explore the ligand docking poses with an RNA aptamer in three collective variables (CVs) space, one distance and two dihedral angles. We showed that the free energy surface (FES) of the ligand binding has several local minima. Furthermore, we also demonstrate that each metastable structure can be deduced from CVs of each free energy minimum.
<Keywords:>
<URL:> https://www.jstage.jst.go.jp/article/jccj/15/3/15_2016-0033/_article/-char/ja/
<Title:> 古典ポテンシャル系のメタダイナミクスによる準安定構造探索
<Author(s):> 谷田 義明, 松浦 東
<Abstract:> We have performed metadynamics to explore the ligand docking poses with an RNA aptamer in three collective variables (CVs) space, one distance and two dihedral angles. We showed that the free energy surface (FES) of the ligand binding has several local minima. Furthermore, we also demonstrate that each metastable structure can be deduced from CVs of each free energy minimum.
<Keywords:>
<URL:> https://www.jstage.jst.go.jp/article/jccj/15/3/15_2016-0033/_article/-char/ja/
