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

The Mössbauer Parameters of the Proximal Cluster of Membrane-Bound Hydrogenase Revisited: A Density Functional Theory Study

por Tabrizi, Shadan Ghassemi, Pelmenschikov, Vladimir, Noodleman, Louis, Kaupp, Martin
Publicado 2015

Stereoelectronic Effects in Stabilizing Protein–N-Glycan Interactions Revealed by Experiment and Machine Learning

por Ardejani, Maziar S., Noodleman, Louis, Powers, Evan T., Kelly, Jeffery W.
Publicado 2021

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

Broken-Symmetry DFT Computations for the Reaction Pathway of IspH, an Iron–Sulfur Enzyme in Pathogenic Bacteria

por Blachly, Patrick G., Sandala, Gregory M., Giammona, Debra Ann, Bashford, Donald, McCammon, J. Andrew, Noodleman, Louis
Publicado 2015

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

Use of Broken-Symmetry Density Functional Theory To Characterize the IspH Oxidized State: Implications for IspH Mechanism and Inhibition

por Blachly, Patrick G., Sandala, Gregory M., Giammona, Debra Ann, Liu, Tiqing, Bashford, Donald, McCammon, J. Andrew, Noodleman, Louis
Publicado 2014