[Published online Journal of Computer Chemistry, Japan Vol.20, 116-118, by J-STAGE]
<Title:> デジタルアニーラ前処理空間探索と拡張アンサンブル法による環状ペプチド分子の高速安定構造探索
<Author(s):> 谷田 義明, 佐藤 博之, 眞鍋 敏夫, 島 千絵子
<Corresponding author E-Mill:> tanida.yoshiaki(at)fujitsu.com
<Abstract:> Cyclization generally stabilizes the bioactive conformation of the peptide and increases its affinity for the target. However, since cyclic peptides frequently adopt multiple conformations in solution, the structural information is not fully understood in experiments, and the relationship between structure and function is not well understood. We demonstrate the practical possibilities of using a combination of a special purpose computing engine (Digital Annealer) and REST2 (replica exchange with solute tempering) simulation in “ab initio” structure prediction of macrocyclic peptides.
<Keywords:> Macrocyclic peptide, Digital Annealer, Lattice protein model, REST2, Structure prediction, Cluster analysis
<URL:> https://www.jstage.jst.go.jp/article/jccj/20/3/20_2021-0036/_article/-char/ja/
<Title:> デジタルアニーラ前処理空間探索と拡張アンサンブル法による環状ペプチド分子の高速安定構造探索
<Author(s):> 谷田 義明, 佐藤 博之, 眞鍋 敏夫, 島 千絵子
<Corresponding author E-Mill:> tanida.yoshiaki(at)fujitsu.com
<Abstract:> Cyclization generally stabilizes the bioactive conformation of the peptide and increases its affinity for the target. However, since cyclic peptides frequently adopt multiple conformations in solution, the structural information is not fully understood in experiments, and the relationship between structure and function is not well understood. We demonstrate the practical possibilities of using a combination of a special purpose computing engine (Digital Annealer) and REST2 (replica exchange with solute tempering) simulation in “ab initio” structure prediction of macrocyclic peptides.
<Keywords:> Macrocyclic peptide, Digital Annealer, Lattice protein model, REST2, Structure prediction, Cluster analysis
<URL:> https://www.jstage.jst.go.jp/article/jccj/20/3/20_2021-0036/_article/-char/ja/
