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Comparison of Implicit and Explicit Solvent Models for the Calculation of Solvation Free Energy in Organic Solvents
Zhejiang Univ, Dept Chem, Hangzhou 310027, Zhejiang, Peoples R China.;Zhejiang Univ, Soft Matter Res Ctr, Hangzhou 310027, Zhejiang, Peoples R China..
Zhejiang Univ, Dept Chem, Hangzhou 310027, Zhejiang, Peoples R China.;Univ Sci & Technol Beijing, Sch Chem & Biol Engn, Dept Biol Sci & Engn, Beijing 100083, Peoples R China..
Zhejiang Univ, Dept Chem, Hangzhou 310027, Zhejiang, Peoples R China.;Zhejiang Univ, Soft Matter Res Ctr, Hangzhou 310027, Zhejiang, Peoples R China..
Zhejiang Univ, Dept Chem, Hangzhou 310027, Zhejiang, Peoples R China.;Zhejiang Univ, Soft Matter Res Ctr, Hangzhou 310027, Zhejiang, Peoples R China..
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2017 (English)In: Journal of Chemical Theory and Computation, ISSN 1549-9618, E-ISSN 1549-9626, Vol. 13, no 3, p. 1034-1043Article in journal (Refereed) Published
Abstract [en]

Quantitative prediction of physical properties of liquids is important for many applications. Computational methods based on either explicit or implicit solvent models can be used to approximate thermodynamics properties of liquids. Here, we evaluate the predictive power of implicit solvent models for solvation free energy of organic molecules in organic solvents. We compared the results calculated with four generalized Born (GB) models (GB(still), GB(HCT), GB(OBC)I, and GB(OBC)IT), the Poisson Boltzmann (PB) model, and the density-based solvent model SMD with previous solvation free energy calculations (Zhang et al. J. Chem. Inf. Model. 2015, SS, 1192-1201) and experimental data. The comparison indicates that both PB and GB give poor agreement with explicit solvent calculations and even worse agreement with experiments (root mean -square deviation approximate to 15 kJ/mol). The main problem seems to be the prediction of the apolar contribution, which should include the solvent entropy. The quantum mechanical-based SMD model gives significantly better agreement with experimental data than do PB or GB, but it is not as good as explicit solvent calculation results. The dielectric constant a of the solvent is found to be a powerful predictor for the polar contribution to the free energy in implicit models; however, the Onsager relation may not hold for realistic solvent, as suggested by explicit solvent and SMD calculations. From the comparison, we also find that with an optimization of the apolar contribution, the PB model gives slightly better agreement with experiments than the SMD model, whereas the correlation between the optimized GB models and experiments remains poor. Further optimization of the apolar contribution is needed for GB models to be able to treat solvents other than water.

Place, publisher, year, edition, pages
AMER CHEMICAL SOC , 2017. Vol. 13, no 3, p. 1034-1043
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Physical Sciences Chemical Sciences
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URN: urn:nbn:se:uu:diva-320854DOI: 10.1021/acs.jctc.7b00169ISI: 000396638800009PubMedID: 28245118OAI: oai:DiVA.org:uu-320854DiVA, id: diva2:1091296
Funder
Swedish Research Council, 2013-5947Available from: 2017-04-26 Created: 2017-04-26 Last updated: 2017-04-26Bibliographically approved

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van der Spoel, David

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