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Free-Energy Calculations of Ionic Hydration Consistent with the Experimental Hydration Free Energy of the Proton
Univ Sci & Technol Beijing, Sch Chem & Biol Engn, Dept Biol Sci & Engn, Beijing 100083, Peoples R China..
Beijing Univ Chem Technol, Coll Life Sci & Technol, Beijing Key Lab Bioproc, Box 53, Beijing 100029, Peoples R China..
Univ Sci & Technol Beijing, Sch Chem & Biol Engn, Dept Biol Sci & Engn, Beijing 100083, Peoples R China..
Univ Sci & Technol Beijing, Sch Chem & Biol Engn, Dept Biol Sci & Engn, Beijing 100083, Peoples R China..
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2017 (English)In: Journal of Physical Chemistry Letters, ISSN 1948-7185, E-ISSN 1948-7185, Vol. 8, no 12, 2705-2712 p.Article in journal (Refereed) Published
Abstract [en]

Computational free-energy correction strategies and the choice of experimental proton hydration free energy, Delta G(s)*(H+), are analyzed to investigate the apparent controversy in experimental thermodynamics of ionic hydration. Without corrections, the hydration free-energy (Delta G(hyd)) calculations match experiments with Delta G(s)*(H+) = -1064 kJ/mol as reference. Using the Galvani surface potential the resulting (real) Delta G(s)* are consistent with Delta G(s)*(H+) = -1098 kJ/mol. When applying, in an ad hoc manner, the discrete solvent correction, G(hyd) matching the "consensus" Delta G(s)*(H+) of -1112 kJ/mol are obtained. This analysis rationalizes reports on Delta G(hyd) calculations for ions using different experimental references. For neutral amino acid side chains Delta G(hyd) are independent of the water model, whereas there are large differences in Delta G(hyd) due to the water model for charged species, suggesting that long-range ordering of water around ions yields an important contribution to the Delta G(hyd). These differences are reduced significantly when applying consistent corrections, but to obtain the most accurate results it is recommended to use the water model belonging to the force field.

Place, publisher, year, edition, pages
AMER CHEMICAL SOC , 2017. Vol. 8, no 12, 2705-2712 p.
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-329667DOI: 10.1021/acs.jpclett.7b01125ISI: 000403741800026PubMedID: 28561580OAI: oai:DiVA.org:uu-329667DiVA: diva2:1142696
Funder
Swedish Research Council, 2013-5947
Available from: 2017-09-20 Created: 2017-09-20 Last updated: 2017-09-20Bibliographically approved

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van der Spoel, David

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