Monte Carlo and modified Tanford-Kirkwood results for macromolecular electrostatics calculations

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dc.contributor.authorde Carvalho, S. J.
dc.contributor.authorGhiotto, RCT
dc.contributor.authorda Silva, FLB
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.contributor.institutionUniversidade de São Paulo (USP)
dc.date.accessioned2014-05-20T15:23:11Z
dc.date.available2014-05-20T15:23:11Z
dc.date.issued2006-05-04
dc.description.abstractThe understanding of electrostatic interactions is an essential aspect of the complex correlation between structure and function of biological macromolecules. It is also important in protein engineering and design. Theoretical studies of such interactions are predominantly done within the framework of Debye-Huckel theory. A classical example is the Tanford-Kirkwood (TK) model. Besides other limitations, this model assumes an infinitesimally small macromolecule concentration. By comparison to Monte Carlo (MC) simulations, it is shown that TK predictions for the shifts in ion binding constants upon addition of salt become less reliable even at moderately macromolecular concentrations. A simple modification based on colloidal literature is suggested to the TK scheme. The modified TK models suggested here satisfactorily predict MC and experimental shifts in the calcium binding constant as a function of protein concentration for the calbindin D-9k mutant and calmodulin.en
dc.description.affiliationUniv Estadual Paulista, Inst Biociencias Letras & Ciências Extras, Dept Fis, BR-15054000 Sao Jose do Rio Preto, SP, Brazil
dc.description.affiliationUniv Estadual Paulista, Fac Ciências, Dept Fis, BR-17033360 Bauru, SP, Brazil
dc.description.affiliationUniv São Paulo, Fac Ciências Farmaceut Ribeirao Preto, Dept Fis & Quim, BR-14040903 Ribeirao Preto, SP, Brazil
dc.description.affiliationUnespUniv Estadual Paulista, Inst Biociencias Letras & Ciências Extras, Dept Fis, BR-15054000 Sao Jose do Rio Preto, SP, Brazil
dc.description.affiliationUnespUniv Estadual Paulista, Fac Ciências, Dept Fis, BR-17033360 Bauru, SP, Brazil
dc.format.extent8832-8839
dc.identifierhttp://dx.doi.org/10.1021/jp054891e
dc.identifier.citationJournal of Physical Chemistry B. Washington: Amer Chemical Soc, v. 110, n. 17, p. 8832-8839, 2006.
dc.identifier.doi10.1021/jp054891e
dc.identifier.issn1520-6106
dc.identifier.urihttp://hdl.handle.net/11449/34021
dc.identifier.wosWOS:000237409500043
dc.language.isoeng
dc.publisherAmer Chemical Soc
dc.relation.ispartofJournal of Physical Chemistry B
dc.relation.ispartofjcr3.146
dc.relation.ispartofsjr1,331
dc.rights.accessRightsAcesso restrito
dc.sourceWeb of Science
dc.titleMonte Carlo and modified Tanford-Kirkwood results for macromolecular electrostatics calculationsen
dc.typeArtigo
dcterms.licensehttp://pubs.acs.org/paragonplus/copyright/jpa_form_a.pdf
dcterms.rightsHolderAmer Chemical Soc
unesp.campusUniversidade Estadual Paulista (Unesp), Faculdade de Ciências, Baurupt
unesp.campusUniversidade Estadual Paulista (Unesp), Instituto de Biociências Letras e Ciências Exatas, São José do Rio Pretopt
unesp.departmentFísica - FCpt

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Artigos - Física - IBILCE
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