Broken Symmetry DFT Calculations/Analysis for Oxidized and Reduced Dinuclear Center in Cytochrome c Oxidase: Relating Structures, Protonation States, Energies, and Mössbauer Proper...

por Han Du, Wen-Ge, Noodleman, Louis
Publicado 2015

DFT Calculations for Mössbauer Properties on Dinuclear Center Models of the Resting Oxidized Cytochrome c Oxidase

por Han Du, Wen‐Ge, Götz, Andreas W., Noodleman, Louis
Publicado 2022

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

por Han Du, Wen-Ge, McRee, Duncan, Götz, Andreas W., Noodleman, Louis
Publicado 2020

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 Ir...

por Noodleman, Louis, Han Du, Wen-Ge, Fee, James A., Götz, Andreas W., Walker, Ross C.
Publicado 2014

Data for molecular dynamics simulations of B-type cytochrome c oxidase with the Amber force field

por Yang, Longhua, Skjevik, Åge A., Han Du, Wen-Ge, Noodleman, Louis, Walker, Ross C., Götz, Andreas W.
Publicado 2016