ミツタケ　アヨリ   MITSUTAKE AYORI   光武　亜代理    所属   明治大学  理工学部    職種   専任准教授
言語種別	英語
発行・発表の年月	2019/11
形態種別	学術雑誌
査読	査読あり
招待論文	招待あり
標題	Analysis of molecular dynamics simulations of 10-residue peptide, chignolin, using statistical mechanics: Relaxation mode analysis and three-dimensional reference interaction site model theory
執筆形態	共著(筆頭者)
掲載誌名	Biophysics and Physicobiology
掲載区分	国外
出版社・発行元	The Biophysical Society of Japan
巻・号・頁	16,pp.407-429
著者・共著者	Yutaka Maruyama, Hiroshi Takano, Ayori Mitsutake
概要	In recent years, simulations can be performed on time scales of the order of milliseconds using special purpose systems. Since the most stable structure, as well as meta-stable structures and intermediate structures, is included in trajectories in long simulations, it is necessary to develop analysis methods for extracting them from trajectories of simulations. For these structures, methods for evaluating the stabilities, including the solvent effect, are also needed. We have developed relaxation mode analysis to investigate dynamics and kinetics of simulations based on statistical mechanics. We have also applied the three-dimensional reference interaction site model theory to investigate stabilities with solvent effects. In this paper, we review the results for designing amino-acid substitution of the 10-residue peptide, chignolin, to stabilize the misfolded structure using these developed analysis methods.