J Chem Inf Model - Development of surface-SFED models for polar solvents.

Tópicos

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Resumo

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.

Resumo Limpo

develop surfac gridbas solvat free energi densiti surfacesf model common use polar solvent parametr perform larg divers set experiment solvat free energi main consist combin polar solvent multipolar solut therefor contribut hydrogen bond domin model order increas accuraci model elabor version previous hydrogen bond acid basic predict model introduc present two parametr use experiment determin surfacesfedhbexp empir surfacesfedhbc hydrogen bond acid basic valu comput result agre well experiment result inaccuraci empir hydrogen bond acid basic valu main sourc error surfacesfedhbc mean absolut error surfacesfedhbexp surfacesfedhbc kcalmol respect

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