[Published online Journal of Computer Chemistry, Japan Vol.20, 144-146, by J-STAGE]
<Title:> アミノ酸間相互作用ポテンシャルの類似度と分子構造の類似度の相関の解析
<Author(s):> 寺島 千絵子, 谷田 義明, 眞鍋 敏夫, 佐藤 博之
<Corresponding author E-Mill:> c.terashima(at)jp.fujitsu.com
<Abstract:> For middle molecule drug discovery, a coarse-grained model in which amino acid residues were treated with an amino acid pair interaction was investigated. To treat both natural and artificial types of amino acids and staples, new interaction potentials were developed by umbrella sampling. For any artificial types of amino acids, the amino acid its potential was similar enough was extracted by using our method applied the structure similarity.
<Keywords:> amino acid, Peptide, Coarse-grained model, Interaction potential, Molecular dynamics, Molecular similarity
<URL:> https://www.jstage.jst.go.jp/article/jccj/20/4/20_2022-0003/_article/-char/ja/
<Title:> アミノ酸間相互作用ポテンシャルの類似度と分子構造の類似度の相関の解析
<Author(s):> 寺島 千絵子, 谷田 義明, 眞鍋 敏夫, 佐藤 博之
<Corresponding author E-Mill:> c.terashima(at)jp.fujitsu.com
<Abstract:> For middle molecule drug discovery, a coarse-grained model in which amino acid residues were treated with an amino acid pair interaction was investigated. To treat both natural and artificial types of amino acids and staples, new interaction potentials were developed by umbrella sampling. For any artificial types of amino acids, the amino acid its potential was similar enough was extracted by using our method applied the structure similarity.
<Keywords:> amino acid, Peptide, Coarse-grained model, Interaction potential, Molecular dynamics, Molecular similarity
<URL:> https://www.jstage.jst.go.jp/article/jccj/20/4/20_2022-0003/_article/-char/ja/
