A solvation-free-energy functional: A reference-modified density functional formulation

Tomonari Sumi, Ayori Mitsutake, Yutaka Maruyama

研究成果: Article査読

14 被引用数 (Scopus)

抄録

The three-dimensional reference interaction site model (3D-RISM) theory, which is one of the most applicable integral equation theories for molecular liquids, overestimates the absolute values of solvation-free-energy (SFE) for large solute molecules in water. To improve the free-energy density functional for the SFE of solute molecules, we propose a reference-modified density functional theory (RMDFT) that is a general theoretical approach to construct the free-energy density functional systematically. In the RMDFT formulation, hard-sphere (HS) fluids are introduced as the reference system instead of an ideal polyatomic molecular gas, which has been regarded as the appropriate reference system of the interaction-site-model density functional theory for polyatomic molecular fluids. We show that using RMDFT with a reference HS system can significantly improve the absolute values of the SFE for a set of neutral amino acid side-chain analogues as well as for 504 small organic molecules.

本文言語English
ページ(範囲)1359-1369
ページ数11
ジャーナルJournal of Computational Chemistry
36
18
DOI
出版ステータスPublished - 2015 7 1

ASJC Scopus subject areas

  • 化学 (全般)
  • 計算数学

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