論文

査読有り
2018年2月

Application of reference-modified density functional theory: Temperature and pressure dependences of solvation free energy

JOURNAL OF COMPUTATIONAL CHEMISTRY
  • Tomonari Sumi
  • ,
  • Yutaka Maruyama
  • ,
  • Ayori Mitsutake
  • ,
  • Kenji Mochizuki
  • ,
  • Kenichiro Koga

39
4
開始ページ
202
終了ページ
216
記述言語
英語
掲載種別
研究論文(学術雑誌)
DOI
10.1002/jcc.25101
出版者・発行元
WILEY

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. (c) 2017 Wiley Periodicals, Inc.

Web of Science ® 被引用回数 : 10

リンク情報
DOI
https://doi.org/10.1002/jcc.25101
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000417850400002&DestApp=WOS_CPL
ID情報
  • DOI : 10.1002/jcc.25101
  • ISSN : 0192-8651
  • eISSN : 1096-987X
  • Web of Science ID : WOS:000417850400002

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