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

Eitemau Tebyg

• Broken Symmetry DFT Calculations/Analysis for Oxidized and Reduced Dinuclear Center in Cytochrome c Oxidase: Relating Structures, Protonation States, Energies, and Mössbauer Properties in ba(3)Thermus thermophilus
  gan: Han Du, Wen-Ge, et al.
  Cyhoeddwyd: (2015)
• Linking Chemical Electron–Proton Transfer to Proton Pumping in Cytochrome c Oxidase: Broken-Symmetry DFT Exploration of Intermediates along the Catalytic Reaction Pathway of the Iron–Copper Dinuclear Complex
  gan: Noodleman, Louis, et al.
  Cyhoeddwyd: (2014)
• Coupled Transport of Electrons and Protons in a Bacterial Cytochrome c Oxidase—DFT Calculated Properties Compared to Structures and Spectroscopies
  gan: Noodleman, Louis, et al.
  Cyhoeddwyd: (2020)
• A Water Molecule Residing in the Fe(a3)(3+)···Cu(B)(2+) Dinuclear Center of the Resting Oxidized as-Isolated Cytochrome c Oxidase: A Density Functional Study
  gan: Han Du, Wen-Ge, et al.
  Cyhoeddwyd: (2020)
• 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
  gan: Du, Wen-Ge Han, et al.
  Cyhoeddwyd: (2016)