Development of Surface-SFED Models for Polar Solvents

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This article discusses the development of surface-SFED models for polar solvents.

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9 p.

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Lee, Sehan; Cho, Kwang-Hwi; Acree, William E. (William Eugene) & No, Kyoung Tai January 13, 2012.

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This article discusses the development of surface-SFED models for polar solvents.

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9 p.

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Reprinted with permission from the Journal of Chemical Information and Modeling. Copyright 2012 American Chemical Society.

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/HBexp) and empirical (Surface-SFED/HBcal) 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/HBcal. The mean absolute errors of Surface-SFED/HBexp and Surface-SFED/HBcal were 0.49 and 0.54 kcal/mol, respectively.

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  • Journal of Chemical Information and Modeling, 2012, Washington DC: American Chemical Society, pp. 440-448

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  • Publication Title: Journal of Chemical Information and Modeling
  • Volume: 52
  • Issue: 2
  • Page Start: 440
  • Page End: 448
  • Peer Reviewed: Yes

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  • January 13, 2012

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  • July 24, 2013, 1:20 p.m.

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  • March 26, 2014, 1:50 p.m.

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Lee, Sehan; Cho, Kwang-Hwi; Acree, William E. (William Eugene) & No, Kyoung Tai. Development of Surface-SFED Models for Polar Solvents, article, January 13, 2012; [Washington, DC]. (digital.library.unt.edu/ark:/67531/metadc174730/: accessed June 22, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT College of Arts and Sciences.