A quick solvation energy estimator based on electronegativity equalization.

ABSTRACT: ESE-EE (Easy Solvation Estimation with Electronegativity equalization) is a quick method for estimation of solvation-free energies ΔGº_solv , 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 ΔGº_solv . Nonelectrostatic corrections including adjustable parameters are also added. For neutral solutes, ESE-EE yields a mean absolute error (MAE) in ΔG_solv ° 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 ΔGº

SUBMITTER: Vyboishchikov SF 

PROVIDER: S-EPMC10084202 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature