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ID 57462
フルテキストURL
著者
Sumi, Tomonari Division of Superconducting and Functional Materials, Research Institute for Interdisciplinary Science, Okayama University ORCID Kaken ID publons researchmap
Maruyama, Yutaka Co-Design Team, FLAGSHIP 2020 Project, RIKEN Advanced Institute for Computational Science
Mitsutake, Ayori Department of Physics, Keio University
Mochizuki , Kenji Division of Superconducting and Functional Materials, Research Institute for Interdisciplinary Science, Okayama University
Koga, Kenichiro Division of Superconducting and Functional Materials, Research Institute for Interdisciplinary Science, Okayama University ORCID Kaken ID publons researchmap
抄録
Recently, we proposed a reference‐modified density functional theory (RMDFT) to calculate solvation free energy (SFE), in which a hard‐sphere fluid was introduced as the reference system instead of an ideal molecular gas. Through the RMDFT, using an optimal diameter for the hard‐sphere reference system, the values of the SFE calculated at room temperature and normal pressure were in good agreement with those for more than 500 small organic molecules in water as determined by experiments. In this study, we present an application of the RMDFT for calculating the temperature and pressure dependences of the SFE for solute molecules in water. We demonstrate that the RMDFT has high predictive ability for the temperature and pressure dependences of the SFE for small solute molecules in water when the optimal reference hard‐sphere diameter determined for each thermodynamic condition is used. We also apply the RMDFT to investigate the temperature and pressure dependences of the thermodynamic stability of an artificial small protein, chignolin, and discuss the mechanism of high‐temperature and high‐pressure unfolding of the protein. © 2017 Wiley Periodicals, Inc.
キーワード
3D-RISM theory
chignolin
classical density functional theory
high-pressure unfolding
hydrophobic solute
protein
temperature and pressure dependences of solvation free energy
thermal denaturation
発行日
2017-11-08
出版物タイトル
Journal of Computational Chemistry
39巻
4号
出版者
Wiley
開始ページ
202
終了ページ
217
ISSN
01928651
NCID
AA00257341
資料タイプ
学術雑誌論文
言語
English
OAI-PMH Set
岡山大学
論文のバージョン
author
PubMed ID
DOI
Web of Science KeyUT
関連URL
isVersionOf https://doi.org/10.1002/jcc.25101
助成機関名
日本学術振興会