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ID 57462
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Sumi, Tomonari Division of Superconducting and Functional Materials, Research Institute for Interdisciplinary Science, Okayama University ORCID Kakenhi
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 Kakenhi
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. © 2017 Wiley Periodicals, Inc.
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
Published Date
2017-11-08
Publication Title
Journal of Computational Chemistry
Volume
volume39
Issue
issue4
Publisher
Wiley
Start Page
202
End Page
217
ISSN
01928651
NCID
AA00257341
Content Type
Journal Article
language
英語
OAI-PMH Set
岡山大学
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isVersionOf https://doi.org/10.1002/jcc.25101
Funder Name
Japan Society for the Promotion of Science