Calculation of the solvation free energy of neutral and ionic molecules in diverse solvents

Sehan Lee; Kwang Hwi Cho; Chang Joon Lee; Go Eun Kim; Chul Hee Na; Youngyong In; Kyoung Tai No

doi:10.1021/ci100299m

Calculation of the solvation free energy of neutral and ionic molecules in diverse solvents

Sehan Lee, Kwang Hwi Cho, Chang Joon Lee, Go Eun Kim, Chul Hee Na, Youngyong In, Kyoung Tai No

Research output: Contribution to journal › Article › peer-review

17 Citations (Scopus)

Abstract

The solvation free energy density (SFED) model was modified to extend its applicability and predictability. The parametrization process was performed with a large, diverse set of solvation free energies that included highly polar and ionic molecules. The mean absolute error for 1200 solvation free energies of the 379 neutral molecules in 9 organic solvents and water was 0.40 kcal/mol, and for 90 hydration free energies of ions was 1.7 kcal/mol. Overall, the calculated solvation free energies of a wide range of solute functional groups in diverse solvents were consistent with experimental data.

Original language	English
Pages (from-to)	105-114
Number of pages	10
Journal	Journal of Chemical Information and Modeling
Volume	51
Issue number	1
DOIs	https://doi.org/10.1021/ci100299m
Publication status	Published - 2011 Jan 24

All Science Journal Classification (ASJC) codes

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

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10.1021/ci100299m

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abstract = "The solvation free energy density (SFED) model was modified to extend its applicability and predictability. The parametrization process was performed with a large, diverse set of solvation free energies that included highly polar and ionic molecules. The mean absolute error for 1200 solvation free energies of the 379 neutral molecules in 9 organic solvents and water was 0.40 kcal/mol, and for 90 hydration free energies of ions was 1.7 kcal/mol. Overall, the calculated solvation free energies of a wide range of solute functional groups in diverse solvents were consistent with experimental data.",

author = "Sehan Lee and Cho, {Kwang Hwi} and Lee, {Chang Joon} and Kim, {Go Eun} and Na, {Chul Hee} and Youngyong In and No, {Kyoung Tai}",

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AU - Lee, Sehan

AU - Cho, Kwang Hwi

AU - Lee, Chang Joon

AU - Kim, Go Eun

AU - Na, Chul Hee

AU - In, Youngyong

AU - No, Kyoung Tai

PY - 2011/1/24

Y1 - 2011/1/24

N2 - The solvation free energy density (SFED) model was modified to extend its applicability and predictability. The parametrization process was performed with a large, diverse set of solvation free energies that included highly polar and ionic molecules. The mean absolute error for 1200 solvation free energies of the 379 neutral molecules in 9 organic solvents and water was 0.40 kcal/mol, and for 90 hydration free energies of ions was 1.7 kcal/mol. Overall, the calculated solvation free energies of a wide range of solute functional groups in diverse solvents were consistent with experimental data.

AB - The solvation free energy density (SFED) model was modified to extend its applicability and predictability. The parametrization process was performed with a large, diverse set of solvation free energies that included highly polar and ionic molecules. The mean absolute error for 1200 solvation free energies of the 379 neutral molecules in 9 organic solvents and water was 0.40 kcal/mol, and for 90 hydration free energies of ions was 1.7 kcal/mol. Overall, the calculated solvation free energies of a wide range of solute functional groups in diverse solvents were consistent with experimental data.

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Calculation of the solvation free energy of neutral and ionic molecules in diverse solvents

Abstract

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