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DFT Fe(a3)-O/O-O Vibrational Frequency Calculations over Catalytic Reaction Cycle States in the Dinuclear Center of Cytochrome c Oxidase

Density functional vibrational frequency calculations have been performed on eight geometry optimized cytochrome c oxidase (CcO) dinuclear center (DNC) reaction cycle intermediates and on the oxymyoglobin (oxyMb) active site. The calculated Fe-O and O-O stretching modes and their frequency shifts al...

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Detalhes bibliográficos
Publicado no:Inorg Chem
Main Authors: Han Du, Wen-Ge, Götz, Andreas W., Noodleman, Louis
Formato: Artigo
Idioma:Inglês
Publicado em: 2019
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC6839913/
https://ncbi.nlm.nih.gov/pubmed/31566371
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.inorgchem.9b01840
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