Intermediates in dioxygen activation by methane monooxygenase: a QM/MM study (Q36839171)

16 August 2017

Intermediates in dioxygen activation by methane monooxygenase: a QM/MM study (English)

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16 August 2017

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3

Stephen J Lippard

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16 August 2017

David Rinaldo

1

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16 August 2017

Dean M Philipp

series ordinal

2

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16 August 2017

Richard A Friesner

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4

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16 August 2017

language of work or name

English

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publication date

28 February 2007

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Journal of the American Chemical Society

16 August 2017

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16 August 2017

129

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16 August 2017

11

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16 August 2017

3135-3147

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Integrated Modeling Program, Applied Chemical Theory (IMPACT)

16 August 2017

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https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2517126

Expanding the alkane oxygenase toolbox: new enzymes and applications

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2517126

Research applications of the Cambridge Structural Database (CSD).

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2517126

Mixed quantum mechanical/molecular mechanical (QM/MM) study of the deacylation reaction in a penicillin binding protein (PBP) versus in a class C beta-lactamase

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2517126

Computational modeling of the catalytic reaction in triosephosphate isomerase.

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2517126

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

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2517126

Mechanistic studies on the hydroxylation of methane by methane monooxygenase.

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2517126

Peripheral heme substituents control the hydrogen-atom abstraction chemistry in cytochromes P450.

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2517126

Reversible dioxygen binding to hemerythrin

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2517126

Variable character of O-O and M-O bonding in side-on (eta(2)) 1:1 metal complexes of O2.

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2517126

Soluble methane monooxygenase: activation of dioxygen and methane

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2517126

Dioxygen Activation and Methane Hydroxylation by Soluble Methane Monooxygenase: A Tale of Two Irons and Three Proteins A list of abbreviations can be found in Section 7.

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2517126

Crystal structures of the soluble methane monooxygenase hydroxylase from Methylococcus capsulatus (Bath) demonstrating geometrical variability at the dinuclear iron active site

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2517126

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

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2517126

VMD: visual molecular dynamics

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2517126

Crystal structure of a bacterial non-haem iron hydroxylase that catalyses the biological oxidation of methane

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2517126

Why OrfY? Characterization of MMOD, a long overlooked component of the soluble methane monooxygenase from Methylococcus capsulatus (Bath).

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2517126

Oxygen activation catalyzed by methane monooxygenase hydroxylase component: proton delivery during the O-O bond cleavage steps.

27 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2517126

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

27 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2517126

High-valent nonheme iron. Two distinct iron(IV) species derived from a common iron(II) precursor

27 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2517126

Substrate hydroxylation in methane monooxygenase: quantitative modeling via mixed quantum mechanics/molecular mechanics techniques

5 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2517126

Nature of the peroxo intermediate of the W48F/D84E ribonucleotide reductase variant: implications for O2 activation by binuclear non-heme iron enzymes

5 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2517126

Cytochrome P450CAM enzymatic catalysis cycle: a quantum mechanics/molecular mechanics study

5 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2517126

Dioxygen activation in methane monooxygenase: a theoretical study

5 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2517126

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

5 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2517126

Dynamics of alkane hydroxylation at the non-heme diiron center in methane monooxygenase

5 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2517126

Computational studies of reaction mechanisms of methane monooxygenase and ribonucleotide reductase.

5 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2517126

Energetics of oxidized and reduced methane monooxygenase active site clusters in the protein environment

5 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2517126

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

5 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2517126

Large-scale ab initio quantum chemical calculations on biological systems.

5 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2517126

Two-step concerted mechanism for methane hydroxylation on the diiron active site of soluble methane monooxygenase

5 September 2018

1 reference

12 December 2020

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

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12 December 2020

O-O bond cleavage and alkane hydroxylation in methane monooxygenase

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12 December 2020

Dioxygen Binding to Dinuclear Iron Centers on Methane Monooxygenase Models

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12 December 2020

Theoretical Model Studies of the Iron Dimer Complex of MMO and RNR

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12 December 2020

Effects of the protein environment on the structure and energetics of active sites of metalloenzymes. ONIOM study of methane monooxygenase and ribonucleotide reductase

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12 December 2020

Dioxygen Activation by Enzymes Containing Binuclear Non-Heme Iron Clusters

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12 December 2020

Hydroxylation of methane by non-heme diiron enzymes: molecular orbital analysis of C-H bond activation by reactive intermediate Q

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12 December 2020

Structural insights into nonheme alkylperoxoiron(III) and oxoiron(IV) intermediates by X-ray absorption spectroscopy

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12 December 2020

A localized orbital analysis of the thermochemical errors in hybrid density functional theory: achieving chemical accuracy via a simple empirical correction scheme

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12 December 2020

Modeling enzymatic reactions involving transition metals

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12 December 2020

Evidence for a mu-oxo-bridged binuclear iron cluster in the hydroxylase component of methane monooxygenase. Mössbauer and EPR studies

1 reference

12 December 2020

Dioxygen Activation and Methane Hydroxylation by Soluble Methane Monooxygenase: A Tale of Two Irons and Three Proteins

1 reference

12 December 2020

The mechanism of methane and dioxygen activation in the catalytic cycle of methane monooxygenase

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12 December 2020

Transient intermediates of the methane monooxygenase catalytic cycle

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12 December 2020

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

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12 December 2020

Identifiers

DOI

10.1021/JA0654074

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16 August 2017

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16 August 2017

PubMed publication ID

17326634

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