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Universal Method for Electrostatic Interaction Energies Estimation with Charge Penetration and Easily Attainable Point Charges

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dc.abstract.enOur new model of electron density augmented by point charges (aug-PROmol) provides an estimation of electrostatic interaction energies including penetration effects (ChemPhysChem 2016, 17, 2455−2460). In this paper we prove that it can be applied using sources of point charges other than those from direct restrained fitting to electrostatic potential (RESP). We used a newly established databank of tabulated invariom point charges and a widely known semiempirical method. Both sources perform equivalently to the basic aug-PROmol method as well as to reference energies at the DFT-SAPT/augcc-pVTZ level of theory. This is possible due to the universal character of the penetration model included in the aug-PROmol. Aug-PROmol may become a basis for development of new nonbonded terms in force fields or a high success rate scoring function.
dc.affiliationUniwersytet Warszawski
dc.contributor.authorBojarowski, Sławomir
dc.contributor.authorKumar, Prashant
dc.contributor.authorDittrich, Birger
dc.contributor.authorDominiak, Paulina
dc.contributor.authorWandtke, Claudia M.
dc.date.accessioned2024-01-26T11:19:37Z
dc.date.available2024-01-26T11:19:37Z
dc.date.issued2018
dc.description.financeNie dotyczy
dc.description.number12
dc.description.volume14
dc.identifier.doi10.1021/ACS.JCTC.8B00781
dc.identifier.issn1549-9618
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/124221
dc.languageeng
dc.pbn.affiliationchemical sciences
dc.relation.ispartofJournal of Chemical Theory and Computation
dc.relation.pages6336-6345
dc.rightsClosedAccess
dc.sciencecloudnosend
dc.titleUniversal Method for Electrostatic Interaction Energies Estimation with Charge Penetration and Easily Attainable Point Charges
dc.typeJournalArticle
dspace.entity.typePublication