(Q53594770)

16 May 2018

title

How are the ready and unready states of nickel-iron hydrogenase activated by H2? A density functional theory study. (English)

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16 May 2018

density functional theory

main subject

nickel

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Prabha Jayapal

1

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16 May 2018

Mahesh Sundararajan

series ordinal

2

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16 May 2018

Ian H Hillier

series ordinal

3

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16 May 2018

Neil A Burton

series ordinal

4

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16 May 2018

language of work or name

English

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publication date

27 July 2006

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16 May 2018

Physical Chemistry Chemical Physics

published in

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16 May 2018

volume

8

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16 May 2018

page(s)

4086-4094

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16 May 2018

issue

35

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16 May 2018

Mechanistic studies on the hydroxylation of methane by methane monooxygenase.

cites work

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Invited award contribution for ACS Award in Inorganic Chemistry. Geometric and electronic structure contributions to function in bioinorganic chemistry: active sites in non-heme iron enzymes.

21 January 2018

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Better than platinum? Fuel cells energized by enzymes

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Hydrogenases: active site puzzles and progress

21 January 2018

1 reference

Synthesis of the H-cluster framework of iron-only hydrogenase.

21 January 2018

1 reference

Chemistry and the hydrogenases.

21 January 2018

1 reference

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

21 January 2018

1 reference

Crystal structure of the nickel-iron hydrogenase from Desulfovibrio gigas

21 January 2018

1 reference

Probing the Intrinsic Electronic Structure of the Cubane [4Fe−4S] Cluster: Nature's Favorite Cluster for Electron Transfer and Storage

21 January 2018

1 reference

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

21 January 2018

1 reference

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

21 January 2018

1 reference

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

21 January 2018

1 reference

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

21 January 2018

1 reference

A glutamate is the essential proton transfer gate during the catalytic cycle of the [NiFe] hydrogenase

21 January 2018

1 reference

A single-crystal ENDOR and density functional theory study of the oxidized states of the [NiFe] hydrogenase from Desulfovibrio vulgaris Miyazaki F.

21 January 2018

1 reference

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

21 January 2018

1 reference

The mechanism of the Ni-Fe hydrogenases: a quantum chemical perspective

21 January 2018

1 reference

Density-functional exchange-energy approximation with correct asymptotic behavior

21 January 2018

1 reference

Density-functional approximation for the correlation energy of the inhomogeneous electron gas

21 January 2018

1 reference

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

21 January 2018

1 reference

The mechanism of activation of a [NiFe]-hydrogenase by electrons, hydrogen, and carbon monoxide.

21 January 2018

1 reference

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

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1039/B608069C

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16 May 2018

PubMed ID

17028697

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16 May 2018