2026-04-17T14:35:38Zhttps://recercat.cat/oai/request

oai:recercat.cat:10256/204282024-06-18T13:56:55Zcom_2072_452955com_2072_2054col_2072_453073

Solvation Free Energies for Aqueous and Nonaqueous Solutions Computed Using PM7 Atomic Charges Vyboishchikov, Sergei F. Voityuk, Alexander A. Agencia Estatal de Investigación Solució (Química) Solution (Chemistry) Solvatació Solvation We describe a simple and accurate method, ESE-PM7, for calculating solvation free energies ΔGsolv° 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 ΔGsolv°. The method has been tested on 92 different solvents and 988 solutes. The mean absolute errors (MAEs) in ΔGsolv° in aqueous solutions estimated by the ESE-PM7 approach are found to be 1.62 kcal/mol for 389 neutral solutes and 3.06 kcal/mol for 139 ions. The MAEs for neutral molecules in organic solvents are 0.97, 0.74, and 0.51 kcal/mol in polar protic, polar aprotic, and nonpolar solvents, respectively. The developed method can be employed to quickly screen ΔGsolv° values of extended molecular systems including pharmaceutical and biological molecules Financial support from the Spanish Ministerio de Economía y Competitividad (Grant CTQ2017-85341-P) is greatly appreciated. 2021-09-15 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion peer-reviewed http://hdl.handle.net/10256/20428 http://hdl.handle.net/10256/20428 eng info:eu-repo/semantics/altIdentifier/doi/10.1021/acs.jcim.1c00885 info:eu-repo/semantics/altIdentifier/issn/1549-9596 info:eu-repo/semantics/altIdentifier/eissn/1549-960X CTQ2017-85341-P info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/CTQ2017-85341-P/ES/AVANCES EN LA REACTIVIDAD DE FULLERENOS Y NANOTUBOS: ESTUDIOS TEORICO-EXPERIMENTALES DE CICLACIONES CATALIZADAS POR METALES DE TRANSICION/ Attribution 4.0 International http://creativecommons.org/licenses/by/4.0/ info:eu-repo/semantics/openAccess application/pdf American Chemical Society Journal of Chemical Information and Modeling, 2021, vol. 61, p. 4544-4553 Articles publicats (D-Q)