QM/MM calculations of EPR hyperfine coupling constants in blue copper proteins

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DOIResolve DOI: http://doi.org/10.1016/S0166-1280(03)00306-3
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TypeArticle
Journal titleJournal of Molecular Structure : THEOCHEM
Volume632
Issue1-3
Pages287295; # of pages: 9
Subjectazurin; electron paramagnetic resonance; Qm/mm; stellacyanin
AbstractWe examine the hyperfine structure of the paramagnetic active sites in two oxidized blue copper proteins (azurin and stellacyanin), using a combined quantum mechanics/molecular mechanics (QM/MM) approach. In our implementation, the QM region (treated with density functional theory (DFT)) is truncated by one-electron carbon capping potentials. The effects from surroundings are modeled by including the electric field, due to the MM domain, in the DFT Hamiltonian. The hyperfine structure of the active sites is well described by a small QM region, embedded in MM partial charges. Because of the simplicity of the implementation, the present approach enables us to investigate the hyperfine parameters of large, realistic models of biological active sites.
Publication date
LanguageEnglish
AffiliationNational Research Council Canada; NRC Steacie Institute for Molecular Sciences
Peer reviewedNo
NPARC number12328447
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Record identifierd6bfa607-7816-431b-a1fc-d70a9a2e8cd1
Record created2009-09-10
Record modified2016-05-09
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