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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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| Veröffentlicht in: | Phys Chem Chem Phys |
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| Hauptverfasser: | , , , , |
| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
2016
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| Schlagworte: | |
| Online Zugang: | 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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