A quick solvation energy estimator based on electronegativity equalization

Bibliographische Detailangaben
Veröffentlicht in:	Journal of computational chemistry. - 1984. - 44(2023), 3 vom: 30. Jan., Seite 307-318
1. Verfasser:	Vyboishchikov, Sergei F (VerfasserIn)
Format:	Online-Aufsatz
Sprache:	English
Veröffentlicht:	2023
Zugriff auf das übergeordnete Werk:	Journal of computational chemistry
Schlagworte:	Journal Article Research Support, Non-U.S. Gov't atomic charges continuum solvation methods electronegativity-equalization solvation-free energies Solvents Water 059QF0KO0R Solutions

Beschreibung
Zusammenfassung:	© 2022 The Author. Journal of Computational Chemistry published by Wiley Periodicals LLC. 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
Beschreibung:	Date Completed 02.01.2023 Date Revised 12.04.2023 published: Print-Electronic Citation Status MEDLINE
ISSN:	1096-987X
DOI:	10.1002/jcc.26894