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ABSTRACT:
SUBMITTER: Vyboishchikov SF
PROVIDER: S-EPMC8479861 | biostudies-literature | 2021 Sep
REPOSITORIES: biostudies-literature
Vyboishchikov Sergei F SF Voityuk Alexander A AA
Journal of chemical information and modeling 20210915 9
We describe a simple and accurate method, ESE-PM7, for calculating solvation free energies Δ<i>G</i><sub>solv</sub><sup>°</sup> in aqueous and nonaqueous solutions. The method is based on a noniterative COSMO algorithm. Molecular geometries and atomic charges calculated using the semiempirical method PM7 are used to calculate Δ<i>G</i><sub>solv</sub><sup>°</sup>. The method has been tested on 92 different solvents and 988 solutes. The mean absolute errors (MAEs) in Δ<i>G</i><sub>solv</sub><sup>° ...[more]