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

Tomonari Sumi, Yutaka Maruyama, Ayori Mitsutake, Kenji Mochizuki, Kenichiro Koga

Research output: Contribution to journalArticlepeer-review

7 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)202-217
Number of pages16
JournalJournal of Computational Chemistry
Volume39
Issue number4
DOIs
Publication statusPublished - 2018 Feb 5

Keywords

  • 3D-RISM theory
  • chignolin
  • classical density functional theory
  • high-pressure unfolding
  • hydrophobic solute
  • protein
  • temperature and pressure dependences of solvation free energy
  • thermal denaturation

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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