Density functional study on UV/VIS spectra of copper-protein active sites: the effect of mutations
dc.contributor.author
dc.date.accessioned
2015-11-06T11:36:49Z
dc.date.available
2015-11-06T11:36:49Z
dc.date.issued
2012-09-01
dc.identifier.issn
1612-1872
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dc.description.abstract
UV/VIS Electron excitation spectra have been computed for large, realistic model systems of the blue copper protein family. Fully quantum-chemical calculations at the density-functional theory level employing polarized triple-ζ basis sets have been performed on systems of over 120 atoms, without symmetry. Different mutants, with the ligating methionine of the wild type Cu center exchanged for histidine (M121 H) and glutamine (M121Q), have been investigated in order to obtain insight about how the influence of the exact surrounding milieu of the Cu-atom affects the computed spectrum. With sufficiently large model sizes, inclusion of the environment by using continuum solvation models do not change the spectra significantly. More direct and rigorous treatments are needed to reliably assess the effect of the surrounding protein on the electronic structure of the active sites
dc.description.sponsorship
The following organizations are acknowledged for financial support: the Ministerio de Ciencia e Innovacion (MICINN, Project Nos. CTQ2008-06532/BQU and CTQ2011-25086/BQU), the DIUE of the Generalitat de Catalunya (project No. 2009SGR528), and the European Fund for Regional Development (FEDER, grant UNGI08-4E-003). M. P. J. was further supported by a MICINN Juan de la Cierva Fellowship (project JCI-2009-05953) and The Academy of Finland (project 136079).
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application/pdf
dc.language.iso
eng
dc.publisher
Wiley
dc.relation
info:eu-repo/grantAgreement/MICINN//CTQ2011-25086/ES/MODELIZACION MULTIESCALAR EN (BIO)QUIMICA/
info:eu-repo/grantAgreement/MICINN//CTQ2008-06532/ES/REACTIVIDAD Y ENLACE QUIMICO EN BIOMEDICINA Y QUIMICA (BIO)INORGANICA/
AGAUR/2009-2014/2009 SGR-528
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Reproducció digital del document publicat a: http://dx.doi.org/10.1002/cbdv.201200058
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© Chemistry and Biodiversity, 2012, vol. 9, núm. 9, p. 1728-1738
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Articles publicats (D-Q)
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Tots els drets reservats
dc.subject
dc.title
Density functional study on UV/VIS spectra of copper-protein active sites: the effect of mutations
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/embargoedAccess
dc.embargo.terms
Cap
dc.date.embargoEndDate
info:eu-repo/date/embargoEnd/2026-01-01
dc.type.version
info:eu-repo/semantics/publishedVersion
dc.identifier.doi
dc.identifier.idgrec
016714
dc.contributor.funder
dc.relation.ProjectAcronym
dc.identifier.eissn
1612-1880