Development of surface-SFED models for polar solvents

Sehan Lee, Kwang Hwi Cho, William E. Acree, Kyoung Tai No

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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.

Original languageEnglish
Pages (from-to)440-448
Number of pages9
JournalJournal of Chemical Information and Modeling
Volume52
Issue number2
DOIs
Publication statusPublished - 2012 Feb 27

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All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)
  • Computer Science Applications
  • Library and Information Sciences

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