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New refinement strategies for a pseudoatom databank – toward rapid electrostatic interaction energy estimations

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dc.abstract.enPseudoatom databanks, collections of parameters from the multipole model of electron densities for various atom types, are used to replace the Independent Atom Model with the more accurate Transferable Aspherical Atom Model (TAAM) in crystal structure refinements. The databanks are also employed to reconstruct the electron density of a molecule, crystal or biomacromolecular complex in a fast yet accurate way and compute various properties such as the energy of electrostatic interactions, for example. A even faster but similarly accurate model for estimations of electrostatic energy exists called aug-PROmol [Bojarowski, Kumar & Dominiak (2016). ChemPhysChem, 17, 2455—2460]. A model analogous to aug-PROmol cannot be built from the current pseudoatom databanks, as they perform badly when truncated to the monopole level. Here, new strategies for multipole model refinements were sought, leading to better parametrization at the monopole level. This would allow the creation of a pseudoatom databank in a single route of model parametrization, which would be suitable for both crystal structure refinement and rapid electrostatic energy calculations. Here it is shown that the cumulative approach to multipole model refinements, as opposed to simultaneous or iterative refinements of all multipole model parameters (P v, , P lm, 0), leads to substantially different models of electron density. Cumulative refinement of two blocks of parameters, the first with P v and and then the second with P lm and 0, leads to the P v|P lm0 model having promising properties. The P v|P lm0 model is as good as the University at Buffalo DataBank (UBDB) in X-ray structure TAAM refinements and electrostatic energy estimations, especially for less polar molecules. When truncated to the monopole level, the P v model has a chance to replace aug- PROmol in fast yet accurate electrostatics energy calculations, although some improvements in parametrization for polar functional groups are still needed. The P v model is also a source of point charges which behave similarly to restrained electrostatic potential (RESP) charges in electrostatic interaction energy estimations.
dc.affiliationUniwersytet Warszawski
dc.contributor.authorDominiak, Paulina
dc.contributor.authorWoźniak, Krzysztof
dc.contributor.authorKumar, Prashant
dc.contributor.authorHoser, Anna
dc.contributor.authorKamiński, Radosław
dc.contributor.authorTrzybiński, Damian
dc.contributor.authorGruza, Barbara
dc.contributor.authorBojarowski, Sławomir Antonii
dc.date.accessioned2024-01-25T13:48:34Z
dc.date.available2024-01-25T13:48:34Z
dc.date.issued2022
dc.description.financePublikacja bezkosztowa
dc.description.number6
dc.description.volume78
dc.identifier.doi10.1107/S2052520622008800
dc.identifier.issn2052-5206
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/113615
dc.identifier.weblinkhttps://journals.iucr.org/b/issues/2022/06/00/px5048/px5048.pdf
dc.languageeng
dc.pbn.affiliationchemical sciences
dc.relation.ispartofActa Crystallographica Section B: Structural Science, Crystal Engineering and Materials
dc.relation.pages823-834
dc.rightsClosedAccess
dc.sciencecloudnosend
dc.subject.enquantum crystallography
dc.subject.enTAAM refinement
dc.subject.enmultipole model refinement
dc.subject.encharge density
dc.subject.enelectrostatic interaction energy
dc.titleNew refinement strategies for a pseudoatom databank – toward rapid electrostatic interaction energy estimations
dc.typeJournalArticle
dspace.entity.typePublication