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|a 10.1002/jcc.26894
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|a eng
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|a Vyboishchikov, Sergei F
|e verfasserin
|4 aut
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|a A quick solvation energy estimator based on electronegativity equalization
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|c 2023
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|a Text
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|a ƒaComputermedien
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|a ƒa Online-Ressource
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|a Date Completed 02.01.2023
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|a Date Revised 12.04.2023
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|a published: Print-Electronic
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|a Citation Status MEDLINE
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|a © 2022 The Author. Journal of Computational Chemistry published by Wiley Periodicals LLC.
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|a ESE-EE (Easy Solvation Estimation with Electronegativity equalization) is a quick method for estimation of solvation-free energies ΔGºsolv , which uses a thoroughly fitted electronegativity equalization (EE) scheme to obtain atomic charges, which are further employed in a scaled noniterative COSMO-like calculation to evaluate the electrostatic component of ΔGºsolv . Nonelectrostatic corrections including adjustable parameters are also added. For neutral solutes, ESE-EE yields a mean absolute error (MAE) in ΔGsolv ° of 1.5 kcal/mol for aqueous solutions; 1.0 kcal/mol for nonaqueous polar protic solvents; 0.9 kcal/mol for polar aprotic solvents; and about 0.6 kcal/mol for nonpolar solvents. Since ESE-EE only requires a molecular geometry as input for a ΔGºsolv prediction, it can be utilized for a rapid screening of ΔGºsolv for large neutral molecules. However, for ionic solutes, ESE-EE yields larger errors (typically several kcal/mol) and is recommendable for preliminary estimations only. Upon a special refitting, ESE-EE is able to yield partition coefficients with a good accuracy
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a atomic charges
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|a continuum solvation methods
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|a electronegativity-equalization
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|a solvation-free energies
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|a Solvents
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|a Water
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 44(2023), 3 vom: 30. Jan., Seite 307-318
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|x 1096-987X
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|g volume:44
|g year:2023
|g number:3
|g day:30
|g month:01
|g pages:307-318
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|u http://dx.doi.org/10.1002/jcc.26894
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