Hydration Free Energies of Molecular Ions from Theory and Simulation

被引：62

作者：

Misin, Maksim ^{[1
]}

Fedorov, Maxim V. ^{[1
]}

Palmer, David S. ^{[2
]}

机构：

[1] Univ Strathclyde, Dept Phys, SUPA, 107 Rottenrow, Glasgow G4 0NG, Lanark, Scotland

[2] Univ Strathclyde, Dept Pure & Appl Chem, 295 Cathedral St, Glasgow G1 1XL, Lanark, Scotland

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2016年 / 120卷 / 05期

基金：

英国工程与自然科学研究理事会;

关键词：

DENSITY-FUNCTIONAL THEORY; INTEGRAL-EQUATION THEORY; SOLVATION FREE-ENERGIES; BOUNDARY-CONDITIONS; SOLVENT RESPONSE; WATER CLUSTERS; COMBINATION; POLAR; EWALD; THERMODYNAMICS;

D O I：

10.1021/acs.jpcb.5b10809

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We present a theoretical/computational framework for accurate calculation of hydration free energies of ionized molecular species. The method is based on a molecular theory, 3D-RISM, combined with a recently developed pressure correction (PC+). The 3D-RISM/PC+ model can provide similar to 3 kcal/mol hydration free energy accuracy for a large variety of ionic compounds, provided that the Galvani potential of water is taken into account. The results are compared with direct atomistic simulations. Several methodological aspects of hydration free energy calculations for charged species are discussed.

引用

页码：975 / 983

页数：9

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