(Q36531694)

14 August 2017

Structure, redox, pKa, spin. A golden tetrad for understanding metalloenzyme energetics and reaction pathways (English)

1 reference

14 August 2017

Louis Noodleman

1

1 reference

PubMed ID

16830148

14 August 2017

Wen-Ge Han

series ordinal

2

1 reference

14 August 2017

8 July 2006

1 reference

Journal of Biological Inorganic Chemistry

14 August 2017

1 reference

14 August 2017

11

1 reference

14 August 2017

6

1 reference

14 August 2017

674-694

1 reference

https://scigraph.springernature.com/pub.10.1007/s00775-006-0136-3

14 August 2017

0 references

cites work

CuZn Superoxide Dismutase Geometry Optimization, Energetics, and Redox Potential Calculations by Density Functional and Electrostatic Methods

1 reference

12 December 2020

Refined X-ray structures of the oxidized, at 1.3 A, and reduced, at 1.17 A, [2Fe-2S] ferredoxin from the cyanobacterium Anabaena PCC7119 show redox-linked conformational changes

1 reference

12 December 2020

Progress in modeling of protein structures and interactions

1 reference

12 December 2020

Interpretation of the Mössbauer spectra of the four-iron ferredoxin from Bacillus stearothermophilus

1 reference

12 December 2020

Determination of the redox properties of the Rieske [2Fe-2S] cluster of bovine heart bc1 complex by direct electrochemistry of a water-soluble fragment

1 reference

12 December 2020

Probing the active site of human manganese superoxide dismutase: the role of glutamine 143

1 reference

12 December 2020

Structural, spectroscopic, and redox consequences of a central ligand in the FeMoco of nitrogenase: a density functional theoretical study

1 reference

12 December 2020

The performance of nonhybrid density functionals for calculating the structures and spin states of Fe(II) and Fe(III) complexes

1 reference

12 December 2020

New insights into structure-function relationships in nitrogenase: A 1.6 A resolution X-ray crystallographic study of Klebsiella pneumoniae MoFe-protein

1 reference

12 December 2020

Kinetics and Activation Thermodynamics of Methane Monooxygenase CompoundQFormation and Reaction with Substrates†

1 reference

12 December 2020

The Interstitial Atom of the Nitrogenase FeMo-Cofactor: ENDOR and ESEEM Evidence That it is Not a Nitrogen

1 reference

12 December 2020

Nitrogenase MoFe-protein at 1.16 A resolution: a central ligand in the FeMo-cofactor

1 reference

12 December 2020

Seven clues to the origin and structure of class-I ribonucleotide reductase intermediate X.

1 reference

12 December 2020

Atomically defined mechanism for proton transfer to a buried redox centre in a protein

1 reference

12 December 2020

Quantum chemical studies of intermediates and reaction pathways in selected enzymes and catalytic synthetic systems

1 reference

12 December 2020

Density Functional Calculations of Electronic Structure, Charge Distribution, and Spin Coupling in Manganese-Oxo Dimer Complexes

1 reference

12 December 2020

Complete Thermodynamic Characterization of Reduction and Protonation of thebc1-type Rieske [2Fe-2S] Center ofThermus thermophilus

1 reference

12 December 2020

From The Cover: The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties

1 reference

12 December 2020

A short Fe-Fe distance in peroxodiferric ferritin: control of Fe substrate versus cofactor decay?

1 reference

12 December 2020

Iron-sulfur clusters: nature's modular, multipurpose structures

1 reference

12 December 2020

Ribonucleotide reductases: radical enzymes with suicidal tendencies

1 reference

12 December 2020

Analysis of the Electron Paramagnetic Resonance Properties of the [2Fe-2S]1+Centers in Molybdenum Enzymes of the Xanthine Oxidase Family: Assignment of Signals I and II

1 reference

12 December 2020

The extended Perdew-Burke-Ernzerhof functional with improved accuracy for thermodynamic and electronic properties of molecular systems

1 reference

12 December 2020

Quantum chemical modeling of Co--C bond activation in B(12)-dependent enzymes

1 reference

12 December 2020

Rapid-freeze-quench magnetic circular dichroism of intermediate X in ribonucleotide reductase: new structural insight

1 reference

12 December 2020

A structural model for the high-valent intermediate Q of methane monooxygenase from broken-symmetry density functional and electrostatics calculations

1 reference

12 December 2020

Mechanistic studies on the hydroxylation of methane by methane monooxygenase.

1 reference

12 December 2020

Density Functionals for Inorganometallic and Organometallic Chemistry

1 reference

12 December 2020

Databases for Transition Element Bonding: Metal−Metal Bond Energies and Bond Lengths and Their Use To Test Hybrid, Hybrid Meta, and Meta Density Functionals and Generalized Gradient Approximations

1 reference

12 December 2020

Crystal structure of the hydroxylase component of methane monooxygenase from Methylosinus trichosporium OB3b

1 reference

12 December 2020

Active site structure of class I ribonucleotide reductase intermediate X: a density functional theory analysis of structure, energetics, and spectroscopy

1 reference

12 December 2020

S K-edge X-ray absorption spectroscopic investigation of the Ni-containing superoxide dismutase active site: new structural insight into the mechanism

1 reference

12 December 2020

Structure-function in Escherichia coli iron superoxide dismutase: comparisons with the manganese enzyme from Thermus thermophilus

1 reference

12 December 2020

Structure of a water soluble fragment of the 'Rieske' iron-sulfur protein of the bovine heart mitochondrial cytochrome bc1 complex determined by MAD phasing at 1.5 A resolution

1 reference

12 December 2020

Hydrogen-bond-mediated tuning of the redox potential of the non-heme Fe site of superoxide dismutase.

1 reference

12 December 2020

O-O bond cleavage and alkane hydroxylation in methane monooxygenase

1 reference

12 December 2020

Ribonucleotide Reductase—a Radical Enzyme

1 reference

12 December 2020

Theoretical investigations of the electronic structure and spectroscopy of mononuclear, non-heme [Fe-NO](6) complexes

1 reference

12 December 2020

Antisymmetric exchange in [2Fe-2S]1+ clusters: EPR of the Rieske protein from Thermus thermophilus at pH 14.

1 reference

12 December 2020

Coupled redox potentials in manganese and iron superoxide dismutases from reaction kinetics and density functional/electrostatics calculations

1 reference

12 December 2020

Density functional and reduction potential calculations of Fe4S4 clusters.

1 reference

12 December 2020

Structural insights into a protein-bound iron-molybdenum cofactor precursor

1 reference

12 December 2020

Density functional study of the mechanism of a tyrosine phosphatase: I. Intermediate formation

1 reference

12 December 2020

Density functional and electrostatics study of oxidized and reduced ribonucleotide reductase; comparisons with methane monooxygenase.

1 reference

12 December 2020

Geometry of the soluble methane monooxygenase catalytic diiron center in two oxidation states.

1 reference

12 December 2020

Density functional calculation of p K(a) values and redox potentials in the bovine Rieske iron-sulfur protein

1 reference

12 December 2020

Electronic Ground States of Iron Porphyrin and of the First Species in the Catalytic Reaction Cycle of Cytochrome P450s

1 reference

12 December 2020

FeMo cofactor of nitrogenase: energetics and local interactions in the protein environment

1 reference

12 December 2020

Proximity of the manganese cluster of photosystem II to the redox-active tyrosine YZ.

1 reference

12 December 2020

Proton-coupled electron transfer in Fe-superoxide dismutase and Mn-superoxide dismutase

1 reference

12 December 2020

DFT calculations of 57Fe Mössbauer isomer shifts and quadrupole splittings for iron complexes in polar dielectric media: applications to methane monooxygenase and ribonucleotide reductase

1 reference

12 December 2020

Calculating the electron paramagnetic resonance parameters of exchange coupled transition metal complexes using broken symmetry density functional theory: application to a MnIII/MnIV model compound.

1 reference

12 December 2020

Nickel Superoxide Dismutase Structure and Mechanism†

1 reference

12 December 2020

FeMo cofactor of nitrogenase: a density functional study of states M(N), M(OX), M(R), and M(I).

1 reference

12 December 2020

An Fe2IVO2 Diamond Core Structure for the Key Intermediate Q of Methane Monooxygenase

1 reference

12 December 2020

The circumsphere as a tool to assess distortion in [4Fe-4S] atom clusters

1 reference

12 December 2020

Density functional studies of oxidized and reduced methane monooxygenase. Optimized geometries and exchange coupling of active site clusters

1 reference

12 December 2020

Spectroscopic and computational studies of Ni superoxide dismutase: electronic structure contributions to enzymatic function

1 reference

12 December 2020

Metalloprotein design

1 reference

12 December 2020

Structural Basis of Biological Nitrogen Fixation.

1 reference

12 December 2020

On the role of the conserved aspartate in the hydrolysis of the phosphocysteine intermediate of the low molecular weight tyrosine phosphatase

1 reference

12 December 2020

10.1007/S00775-006-0136-3

Identifiers

DOI

1 reference

14 August 2017

1 reference

PubMed ID

16830148