Publications by authors named "Louis Noodleman"

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Reaction pathways, proton transfer, and proton pumping in ba3 class cytochrome c oxidase: perspectives from DFT quantum chemistry and molecular dynamics.
Louis Noodleman, Andreas W Götz, Wen-Ge Han Du, Laura Hunsicker-Wang

Front Chem· December 2023

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DFT Calculations for Mössbauer Properties on Dinuclear Center Models of the Resting Oxidized Cytochrome c Oxidase.
Wen-Ge Han Du, Andreas W Götz, Louis Noodleman

Chemphyschem· April 2022

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Stereoelectronic effects in stabilizing protein-N-glycan interactions revealed by experiment and machine learning.
Maziar S Ardejani, Louis Noodleman, Evan T Powers, Jeffery W Kelly

Nat Chem· May 2021

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Sulfur [F]Fluoride Exchange Click Chemistry Enabled Ultrafast Late-Stage Radiosynthesis.
Qinheng Zheng, Hongtao Xu, Hua Wang, Wen-Ge Han Du, Nan Wang, Louis Noodleman

J Am Chem Soc· March 2021

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Coupled transport of electrons and protons in a bacterial cytochrome oxidase-DFT calculated properties compared to structures and spectroscopies.
Louis Noodleman, Wen-Ge Han Du, Duncan McRee, Ying Chen, Teffanie Goh

Phys Chem Chem Phys· December 2020

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A Water Molecule Residing in the Fe···Cu Dinuclear Center of the Resting Oxidized as-Isolated Cytochrome Oxidase: A Density Functional Study.
Wen-Ge Han Du, Duncan McRee, Andreas W Götz, Louis Noodleman

Inorg Chem· July 2020

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DFT Fe-O/O-O Vibrational Frequency Calculations over Catalytic Reaction Cycle States in the Dinuclear Center of Cytochrome Oxidase.
Wen-Ge Han Du, Andreas W Götz, Louis Noodleman

Inorg Chem· October 2019

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The cytochrome b lysine 329 residue is critical for ubihydroquinone oxidation and proton release at the Q site of bacterial cytochrome bc.
Francesco Francia, Bahia Khalfaoui-Hassani, Pascal Lanciano, Francesco Musiani, Louis Noodleman

Biochim Biophys Acta Bioenerg· February 2019

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A Water Dimer Shift Activates a Proton Pumping Pathway in the P → F Transition of ba Cytochrome c Oxidase.
Wen-Ge Han Du, Andreas W Götz, Louis Noodleman

Inorg Chem· February 2018

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Water exit pathways and proton pumping mechanism in B-type cytochrome c oxidase from molecular dynamics simulations.
Longhua Yang, Åge A Skjevik, Wen-Ge Han Du, Louis Noodleman, Ross C Walker

Biochim Biophys Acta· September 2016

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Data for molecular dynamics simulations of B-type cytochrome c oxidase with the Amber force field.
Longhua Yang, Åge A Skjevik, Wen-Ge Han Du, Louis Noodleman, Ross C Walker

Data Brief· September 2016

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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 ba3 cytochrome c oxidase from Thermus thermophilus.
Wen-Ge Han Du, Andreas W Götz, Longhua Yang, Ross C Walker, Louis Noodleman

Phys Chem Chem Phys· August 2016

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Metalloproteins: Mapping elusive electron density.
Louis Noodleman

Nat Chem Biol· May 2016

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The Mössbauer Parameters of the Proximal Cluster of Membrane-Bound Hydrogenase Revisited: A Density Functional Theory Study.
Shadan Ghassemi Tabrizi, Vladimir Pelmenschikov, Louis Noodleman, Martin Kaupp

J Chem Theory Comput· January 2016

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Broken Symmetry DFT Calculations/Analysis for Oxidized and Reduced Dinuclear Center in Cytochrome c Oxidase: Relating Structures, Protonation States, Energies, and Mössbauer Properties in ba3 Thermus thermophilus.
Wen-Ge Han Du, Louis Noodleman

Inorg Chem· August 2015

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Broken-Symmetry DFT Computations for the Reaction Pathway of IspH, an Iron-Sulfur Enzyme in Pathogenic Bacteria.
Patrick G Blachly, Gregory M Sandala, Debra Ann Giammona, Donald Bashford, J Andrew McCammon, Louis Noodleman

Inorg Chem· July 2015

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A fluorogenic aryl fluorosulfate for intraorganellar transthyretin imaging in living cells and in Caenorhabditis elegans.
Aleksandra Baranczak, Yu Liu, Stephen Connelly, Wen-Ge Han Du, Erin R Greiner, Louis Noodleman

J Am Chem Soc· June 2015

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Use of Broken-Symmetry Density Functional Theory To Characterize the IspH Oxidized State: Implications for IspH Mechanism and Inhibition.
Patrick G Blachly, Gregory M Sandala, Debra Ann Giammona, Tiqing Liu, Donald Bashford, Louis Noodleman

J Chem Theory Comput· September 2014

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

Inorg Chem· July 2014

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EXAFS simulation refinement based on broken-symmetry DFT geometries for the Mn(IV)-Fe(III) center of class I RNR from Chlamydia trachomatis.
Sandra Luber, Sophie Leung, Carmen Herrmann, Wenge Han Du, Louis Noodleman

Dalton Trans· January 2014

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Density functional study for the bridged dinuclear center based on a high-resolution X-ray crystal structure of ba3 cytochrome c oxidase from Thermus thermophilus.
Wen-Ge Han Du, Louis Noodleman

Inorg Chem· December 2013

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Modeling the MoFe nitrogenase system with broken symmetry density functional theory.
Gregory M Sandala, Louis Noodleman

Methods Mol Biol· December 2011

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Mössbauer properties of the diferric cluster and the differential iron(II)-binding affinity of the iron sites in protein R2 of class Ia Escherichia coli ribonucleotide reductase: a DFT/electrostatics study.
Wen-Ge Han, Gregory M Sandala, Debra Ann Giammona, Donald Bashford, Louis Noodleman

Dalton Trans· November 2011

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Calibration of DFT Functionals for the Prediction of Fe Mössbauer Spectral Parameters in Iron-Nitrosyl and Iron-Sulfur Complexes: Accurate Geometries Prove Essential.
Gregory M Sandala, Kathrin H Hopmann, Abhik Ghosh, Louis Noodleman

J Chem Theory Comput· October 2011

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Geometric and electrostatic study of the [4Fe-4S] cluster of adenosine-5'-phosphosulfate reductase from broken symmetry density functional calculations and extended X-ray absorption fine structure spectroscopy.
Devayani P Bhave, Wen-Ge Han, Samuel Pazicni, James E Penner-Hahn, Kate S Carroll, Louis Noodleman

Inorg Chem· July 2011

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