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Article: Fitting molecular electrostatic potentials from quantum mechanical calculations

TitleFitting molecular electrostatic potentials from quantum mechanical calculations
Authors
Issue Date2007
PublisherAmerican Chemical Society. The Journal's web site is located at http://pubs.acs.org/journals/jctcce
Citation
Journal Of Chemical Theory And Computation, 2007, v. 3 n. 3, p. 1004-1013 How to Cite?
AbstractWe develop here a new method to fit the molecular electrostatic potentials obtained in quantum mechanical calculations to a set of classical electrostatic multipoles, usually point charges located at atomic positions. We define an object function of fitting as an integration of the difference of electrostatic potentials in the entire 3-dimensional physical space. The object function is thus rotationally invariant with respect to the molecular orientation and varies smoothly with respect to molecular geometric fluctuations. Compared with commonly employed methods such as the Merz-Singh-Kollman and CHELPG schemes, this new method, while possessing comparable accuracy, shows greatly improved numerical stability with respect to the molecular positions and geometries. The method can be used in the fitting of electrostatic potentials for the molecular mechanics force fields and also can be applied to the calculation of electrostatic polarizabilites of molecular or atomic systems. © 2007 American Chemical Society.
Persistent Identifierhttp://hdl.handle.net/10722/168152
ISSN
2015 Impact Factor: 5.301
2015 SCImago Journal Rankings: 2.937
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorHu, Hen_US
dc.contributor.authorLu, Zen_US
dc.contributor.authorYang, Wen_US
dc.date.accessioned2012-10-08T03:15:43Z-
dc.date.available2012-10-08T03:15:43Z-
dc.date.issued2007en_US
dc.identifier.citationJournal Of Chemical Theory And Computation, 2007, v. 3 n. 3, p. 1004-1013en_US
dc.identifier.issn1549-9618en_US
dc.identifier.urihttp://hdl.handle.net/10722/168152-
dc.description.abstractWe develop here a new method to fit the molecular electrostatic potentials obtained in quantum mechanical calculations to a set of classical electrostatic multipoles, usually point charges located at atomic positions. We define an object function of fitting as an integration of the difference of electrostatic potentials in the entire 3-dimensional physical space. The object function is thus rotationally invariant with respect to the molecular orientation and varies smoothly with respect to molecular geometric fluctuations. Compared with commonly employed methods such as the Merz-Singh-Kollman and CHELPG schemes, this new method, while possessing comparable accuracy, shows greatly improved numerical stability with respect to the molecular positions and geometries. The method can be used in the fitting of electrostatic potentials for the molecular mechanics force fields and also can be applied to the calculation of electrostatic polarizabilites of molecular or atomic systems. © 2007 American Chemical Society.en_US
dc.languageengen_US
dc.publisherAmerican Chemical Society. The Journal's web site is located at http://pubs.acs.org/journals/jctcceen_US
dc.relation.ispartofJournal of Chemical Theory and Computationen_US
dc.titleFitting molecular electrostatic potentials from quantum mechanical calculationsen_US
dc.typeArticleen_US
dc.identifier.emailHu, H:haohu@hku.hken_US
dc.identifier.authorityHu, H=rp00707en_US
dc.description.naturelink_to_subscribed_fulltexten_US
dc.identifier.doi10.1021/ct600295nen_US
dc.identifier.scopuseid_2-s2.0-36148934545en_US
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-36148934545&selection=ref&src=s&origin=recordpageen_US
dc.identifier.volume3en_US
dc.identifier.issue3en_US
dc.identifier.spage1004en_US
dc.identifier.epage1013en_US
dc.identifier.isiWOS:000246282600037-
dc.publisher.placeUnited Statesen_US
dc.identifier.scopusauthoridHu, H=7404097564en_US
dc.identifier.scopusauthoridLu, Z=36708080000en_US
dc.identifier.scopusauthoridYang, W=7407757509en_US
dc.identifier.citeulike3866458-

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