Louis Noodleman

Reaction Pathways That Promote Electron-Proton and Proton-Proton Coupling in Bacterial ba 3 Cytochrome C Oxidase

Louis Noodleman

Cytochrome c Oxidase (CcO) is the terminal electron acceptor of the electron transport chain in mitochondria and in aerobic bacteria. Electrons, protons and molecular oxygen interact in the enzyme via an asynchronous mechanism over the catalytic cycle, producing charge separation and driving …

us (code pays fourni par la source)

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, Laura M. Hunsicker‐Wang

After drawing comparisons between the reaction pathways of cytochrome c oxidase (CcO, Complex 4) and the preceding complex cytochrome bc1 (Complex 3), both being proton pumping complexes along the electron transport chain, we provide an analysis of the reaction pathways in bacterial …

us (code pays fourni par la source)

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

Wen‐Ge Han, Andreas W. Götz, Louis Noodleman

Abstract Mössbauer isomer shift and quadrupole splitting properties have been calculated using the OLYP‐D3(BJ) density functional method on previously obtained (W.‐G. Han Du, et al., Inorg Chem. 2020, 59, 8906–8915) geometry optimized Fea33+−H2O−CuB2+ dinuclear center (DNC) clusters of the resting oxidized (O …

us (code pays fourni par la source)

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

us (code pays fourni par la source)

Sulfur [ 18 F]Fluoride Exchange Click Chemistry Enabled Ultrafast Late-Stage Radiosynthesis

Qinheng Zheng, Hongtao Xu, Hua Wang, Wen‐Ge Han et autres

The lack of efficient [ 18 F]fluorination processes and target-specific organofluorine chemotypes remains the major challenge of fluorine-18 positron emission tomography (PET). We report here an ultrafast isotopic exchange method for the radiosynthesis of novel PET agent aryl [ 18 F]fluorosulfate enabled …

us, cn (code pays fourni par la source)

Experimental and DFT Studies: Novel Structural Modifications Greatly Enhance the Solvent Sensitivity of Live Cell Imaging Dyes

G. Matthias Ullmann, Wen‐Ge Han, Donald Bashford, Tiqing Liu et autres

Structural modifications of previously reported merocyanine dyes (J. Am. Chem. Soc. 2003, 125, 4132–4145) were found to greatly enhance the solvent dependence of their absorbance and fluorescence emission maxima. Density functional theory (DFT) calculations have been performed to understand the differences in …

[18F]SuFEx Click Chemistry Enabled Ultrafast Late-stage Radiosynthesis

Qinheng Zheng, Hongtao Xu, Hua Wang, Wen-Ge Han Du et autres

The lack of simple, efficient [ 18 F]fluorination processes and new target-specific organofluorine probes remains the major challenge of fluorine-18-based positron emission tomography (PET). We report here a fast isotopic exchange method for the radiosynthesis of aryl [ 18 F]fluorosulfate based PET …

us, cn (code pays fourni par la source)

A Water Molecule Residing in the Fea33+···CuB2+ Dinuclear Center of the Resting Oxidized as-Isolated Cytochrome c Oxidase: A Density Functional Study

Wen‐Ge Han, Duncan E. McRee, Andreas W. Götz, Louis Noodleman

Abstract Although the dinuclear center (DNC) of the resting oxidized “as-isolated” cytochrome c oxidase (CcO) is not a catalytically active state, its detailed structure, especially the nature of the bridging species between the Fea33+ and CuB2+ metal sites, is still both relevant …

us (code pays fourni par la source)

Coupled transport of electrons and protons in a bacterial cytochrome c oxidase—DFT calculated properties compared to structures and spectroscopies

Louis Noodleman, Wen‐Ge Han, Duncan E. McRee, Ying Chen et autres

After a general introduction to the features and mechanisms of cytochrome c oxidases (CcOs) in mitochondria and aerobic bacteria, we present DFT calculated physical and spectroscopic properties for the catalytic reaction cycle compared with experimental observations in bacterial ba3 type CcO, also …

us (code pays fourni par la source)

Click Chemistry Expedited Radiosynthesis: Sulfur [18F]fluoride Exchange of Aryl Fluorosulfates

Qinheng Zheng, Hongtao Xu, Hua Wang, Wen-Ge Han Du et autres

The lack of simple, efficient [ 18 F]fluorination processes and new target-specific organofluorine probes remains the major challenge of fluorine-18-based positron emission tomography (PET). We report here a fast isotopic exchange method for the radiosynthesis of aryl [ 18 F]fluorosulfate based PET …

us (code pays fourni par la source)

[18F]SuFEx Click Chemistry Enabled Ultrafast Late-stage Radiosynthesis

Qinheng Zheng, Hongtao Xu, Hua Wang, Wen‐Ge Han et autres

The lack of simple, efficient [18F]fluorination processes and new target-specific organofluorine probes remains the major challenge of fluorine-18-based positron emission tomography (PET). We report here a fast isotopic exchange method for the radiosynthesis of aryl [18F]fluorosulfate based PET agents enabled by the …

us, cn (code pays fourni par la source)

DFT Fea3–O/O–O Vibrational Frequency Calculations over Catalytic Reaction Cycle States in the Dinuclear Center of Cytochrome c Oxidase

Wen‐Ge Han, Andreas W. Götz, Louis Noodleman

Density functional vibrational frequency calculations have been performed on eight geometry optimized cytochrome c oxidase (C c O) 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 …

us (code pays fourni par la source)