Density functional study of the catalytic cycle of nickel-iron [NiFe] hydrogenases and the involvement of high-spin nickel(II) (Q28299957)

2

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Víctor M Fernández

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Hua-Jun Fan

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Yubo Fan

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Michael B Hall

Journal of Biological Inorganic Chemistry

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language of work or name

English

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publication date

April 2006

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published in

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volume

11

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issue

3

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page(s)

286-306

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exact match

https://scigraph.springernature.com/pub.10.1007/s00775-005-0076-3

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cites work

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Modeling the active sites in metalloenzymes 5. The heterolytic bond cleavage of H(2) in the [NiFe] hydrogenase of desulfovibrio gigas by a nucleophilic addition mechanism

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Density functional calculations for modeling the active site of nickel-iron hydrogenases. 2. Predictions for the unready and ready States and the corresponding activation processes

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Single crystal EPR studies of the oxidized active site of [NiFe] hydrogenase from Desulfovibrio vulgaris Miyazaki F.

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The [NiFe] hydrogenase from Allochromatium vinosum studied in EPR-detectable states: H/D exchange experiments that yield new information about the structure of the active site

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The activation of the [NiFe]-hydrogenase from Allochromatium vinosum. An infrared spectro-electrochemical study

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A theoretical study of spin states in Ni-S4 complexes and models of the [NiFe] hydrogenase active site

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Gas access to the active site of Ni-Fe hydrogenases probed by X-ray crystallography and molecular dynamics.

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The nickel site in active Desulfovibrio baculatus [NiFeSe] hydrogenase is diamagnetic. Multifield saturation magnetization measurement of the spin state of Ni(II)

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Reactions of H2, CO, and O2 with active [NiFe]-hydrogenase from Allochromatium vinosum. A stopped-flow infrared study

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[3Fe-4S] to [4Fe-4S] cluster conversion in Desulfovibrio fructosovorans [NiFe] hydrogenase by site-directed mutagenesis

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Quantum chemical calculations of [NiFe] hydrogenase

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12 December 2020

Nickel hydrogenases: in search of the active site

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UV-A/blue-light inactivation of the 'metal-free' hydrogenase (Hmd) from methanogenic archaea

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Structural differences between the ready and unready oxidized states of [NiFe] hydrogenases

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12 December 2020

Pre-steady-state kinetics of the reactions of [NiFe]-hydrogenase from Chromatium vinosum with H2 and CO

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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

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12 December 2020

Spectroscopic and kinetic characterization of active site mutants of Desulfovibrio fructosovoransNi-Fe hydrogenase

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12 December 2020

Relativistic DFT calculations of the paramagnetic intermediates of [NiFe] hydrogenase. Implications for the enzymatic mechanism

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12 December 2020

Infrared studies on the interaction of carbon monoxide with divalent nickel in hydrogenase from Chromatium vinosum

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The crystal structure of a reduced [NiFeSe] hydrogenase provides an image of the activated catalytic center

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17O ENDOR Detection of a Solvent-Derived Ni−(OHx)−Fe Bridge That Is Lost upon Activation of the Hydrogenase fromDesulfovibrio gigas

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Structural examination of the nickel site in chromatium vinosum hydrogenase: redox state oscillations and structural changes accompanying reductive activation and CO binding

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The presence of redox-sensitive nickel in the periplasmic hydrogenase from Desulfovibrio gigas

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Density functional calculations on the conversion of azide and carbon monoxide to isocyanate and dinitrogen by a nickel to sulfur rebound mechanism

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Hydrogenases in the "active" state: determination of g-matrix axes and electron spin distribution at the active site by 1H ENDOR spectroscopy

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Nature and electronic structure of the Ni-X dinuclear center of Desulfovibrio gigas hydrogenase. Implications for the enzymatic mechanism

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Unusual ligand structure in Ni-Fe active center and an additional Mg site in hydrogenase revealed by high resolution X-ray structure analysis

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Kinetic characterization of Desulfovibrio gigas hydrogenase upon selective chemical modification of amino acid groups as a tool for structure-function relationships

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Infrared-detectable groups sense changes in charge density on the nickel center in hydrogenase from Chromatium vinosum

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Synthesis and characterization of a monocyanide-bridged bimetallic iron(II) and copper(I) complex

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Transition-metal systems in biochemistry studied by high-accuracy quantum chemical methods

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Crystal structure of the nickel-iron hydrogenase from Desulfovibrio gigas

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Six-coordinate and five-coordinate Fe(II)(CN)(2)(CO)(x) thiolate complexes (x = 1, 2): synthetic advances for iron sites of [NiFe] hydrogenases

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Spectroscopic and model studies of the Ni-Fe hydrogenase reaction mechanism

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Recent theoretical predictions of the active site for the observed forms in the catalytic cycle of Ni-Fe hydrogenase.

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12 December 2020

Reactions with Molecular Hydrogen in Microorganisms: Evidence for a Purely Organic Hydrogenation Catalyst

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Structural studies of the carbon monoxide complex of [NiFe]hydrogenase from Desulfovibrio vulgaris Miyazaki F: suggestion for the initial activation site for dihydrogen

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12 December 2020

Basis sets for transition metals: Optimized outer p functions

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12 December 2020

High-spin Ni(II), a surprisingly good structural model for [NiFe] hydrogenase

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12 December 2020

Refinement of the nickel site structure in Desulfovibrio gigas hydrogenase using range-extended EXAFS spectroscopy

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12 December 2020

fac-[Fe(II)(CN)(3)(CO)(3)](-) and cis-[Fe(II)(CN)(4)(CO)(2)](2)(-): new members of the class of [Fe(II)(CN)(x)(CO)(y)] compounds

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12 December 2020

Biological activition of hydrogen

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12 December 2020

The structure and mechanism of iron-hydrogenases.

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A gas chromatographic-mass spectrometric technique for studying simultaneous hydrogen-deuteron exchange and para-orthohydrogen conversion in hydrogenases of Desulfovibrio vulgaris Hildenborough

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Orientation-selected ENDOR of the active center in Chromatium vinosum [NiFe] hydrogenase in the oxidized "ready" state

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12 December 2020

Modeling the active sites of metalloenzymes. 4. Predictions of the unready states of [NiFe] Desulfovibrio gigas hydrogenase from density functional theory

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12 December 2020

Removal of the bridging ligand atom at the Ni-Fe active site of [NiFe] hydrogenase upon reduction with H2, as revealed by X-ray structure analysis at 1.4 A resolution

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12 December 2020

Density functional calculations for modeling the oxidized states of the active site of nickel-iron hydrogenases. 1. Verification of the method with paramagnetic Ni and Co complexes

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12 December 2020

On the redox equilibrium between H2 and hydrogenase

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12 December 2020

Redox Bohr effects (cooperative coupling) and the role of heme a in the proton pump of cytochrome c oxidase.

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12 December 2020

IR spectroelectrochemical study of the binding of carbon monoxide to the active site of Desulfovibrio fructosovorans Ni-Fe hydrogenase

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12 December 2020

The presence of a SO molecule in [NiFe] hydrogenase from Desulfovibrio vulgaris Miyazaki as detected by mass spectrometry

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12 December 2020

Heterobimetallics of Nickel−Iron Dinitrosyl: Electronic Control by Chelate and Diatomic Ligands

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12 December 2020