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J Chem Inf Model. 2012 Feb 27;52(2):440-8. doi: 10.1021/ci2004913. Epub 2012 Feb 1.

Development of surface-SFED models for polar solvents.

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1
Department of Biotechnology, Yonsei University, Seoul 120-749, Korea.

Abstract

We developed surface grid-based solvation free energy density (Surface-SFED) models for 36 commonly used polar solvents. The parametrization was performed with a large and diverse set of experimental solvation free energies mainly consisting of combinations of polar solvent and multipolar solute. Therefore, the contribution of hydrogen bonds was dominant in the model. In order to increase the accuracy of the model, an elaborate version of a previous hydrogen bond acidity and basicity prediction model was introduced. We present two parametrizations for use with experimentally determined (Surface-SFED/HB(exp)) and empirical (Surface-SFED/HB(cal)) hydrogen bond acidity and basicity values. Our computational results agreed well with experimental results, and inaccuracy of empirical hydrogen bond acidity and basicity values was the main source of error in Surface-SFED/HB(cal). The mean absolute errors of Surface-SFED/HB(exp) and Surface-SFED/HB(cal) were 0.49 and 0.54 kcal/mol, respectively.

PMID:
22242933
DOI:
10.1021/ci2004913
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