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A Broken-Symmetry Density Functional Study of Structures, Energies, and Protonation States along the Catalytic O-O Bond Cleavage Pathway in ba(3) Cytochrome c Oxidase from Thermus thermophilus

Broken-Symmetry density functional calculations have been performed on the [Fe(a3), Cu(B)] dinuclear center (DNC) of ba(3) cytochrome c oxidase from Thermus thermophilus in the states of [Fe(a3)(3+)-(HO(2))(−)-Cu(B)(2+), Tyr237(−)] and [Fe(a3)(4+)=O(2−), OH(−)-Cu(B)(2+), Tyr237(•)], using both PW91-...

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Detalhes bibliográficos
Publicado no:Phys Chem Chem Phys
Main Authors: Du, Wen-Ge Han, Götz, Andreas W., Yang, Longhua, Walker, Ross C., Noodleman, Louis
Formato: Artigo
Idioma:Inglês
Publicado em: 2016
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC4972664/
https://ncbi.nlm.nih.gov/pubmed/27094074
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c6cp00349d
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