(Q30497773)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21149684%20AND%20SRC:MED&resulttype=core&format=json

18 January 2020

title

Mechanism of tungsten-dependent acetylene hydratase from quantum chemical calculations (English)

1 reference

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18 January 2020

1 reference

1

1 reference

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18 January 2020

Rong-Zhen Liao

series ordinal

2

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21149684%20AND%20SRC:MED&resulttype=core&format=json

18 January 2020

author name string

Jian-Guo Yu

series ordinal

3

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21149684%20AND%20SRC:MED&resulttype=core&format=json

18 January 2020

Fahmi Himo

series ordinal

4

1 reference

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18 January 2020

language of work or name

English

0 references

publication date

13 December 2010

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21149684%20AND%20SRC:MED&resulttype=core&format=json

Proceedings of the National Academy of Sciences of the United States of America

18 January 2020

published in

1 reference

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18 January 2020

volume

107

1 reference

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18 January 2020

issue

52

1 reference

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18 January 2020

page(s)

22523-22527

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21149684%20AND%20SRC:MED&resulttype=core&format=json

A combined QM/MM study on the reductive half-reaction of xanthine oxidase: substrate orientation and mechanism

18 January 2020

cites work

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3012519

Molybdenum and tungsten enzymes: a crystallographic and mechanistic overview

20 June 2018

1 reference

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Recent developments of the quantum chemical cluster approach for modeling enzyme reactions

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3012519

QM/MM methods for biomolecular systems

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3012519

Chemical analogues relevant to molybdenum and tungsten enzyme reaction centres toward structural dynamics and reaction diversity

20 June 2018

1 reference

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Very fast prediction and rationalization of pKa values for protein-ligand complexes

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3012519

Structure of the non-redox-active tungsten/[4Fe:4S] enzyme acetylene hydratase

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3012519

Novel bacterial molybdenum and tungsten enzymes: three-dimensional structure, spectroscopy, and reaction mechanism

20 June 2018

1 reference

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Synthetic analogues and reaction systems relevant to the molybdenum and tungsten oxotransferases

20 June 2018

1 reference

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

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3012519

Quantum chemical studies of radical-containing enzymes

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3012519

Computer simulations of enzyme catalysis: methods, progress, and insights

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3012519

Tungsten-containing enzymes

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3012519

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3012519

Purification and characterization of acetylene hydratase of Pelobacter acetylenicus, a tungsten iron-sulfur protein

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3012519

A DFT study of the possible role of vinylidene and carbene intermediates in the mechanism of the enzyme acetylene hydratase

20 June 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.1014060108

Reductive half-reaction of aldehyde oxidoreductase toward acetaldehyde: a combined QM/MM study

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.1014060108

Trigonal prismatic or not trigonal prismatic? On the mechanisms of oxygen-atom transfer in molybdopterin-based enzymes

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.1014060108

Density-functional thermochemistry. III. The role of exact exchange

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.1014060108

Computational studies of tungsten-catalyzed endo-selective cycloisomerization of 4-pentyn-1-ol

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.1014060108

Quantum chemical modeling of enzymatic reactions: the case of 4-oxalocrotonate tautomerase

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.1014060108

The bioinorganic chemistry of tungsten

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.1014060108

Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.1014060108

Development and Assessment of a New Hybrid Density Functional Model for Thermochemical Kinetics

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.1014060108

Computational Enzymatic Catalysis

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.1014060108

Reparameterization of hybrid functionals based on energy differences of states of different multiplicity

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.1014060108

Reaction mechanism of molybdoenzyme formate dehydrogenase

21 January 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3012519

Quantum chemical modeling of enzymatic reactions: the case of histone lysine methyltransferase

26 November 2018

1 reference

12 December 2020

Mechanism of nitrate reduction by Desulfovibrio desulfuricans nitrate reductase--a theoretical investigation

1 reference

12 December 2020

Quantum Chemical Modeling of the Dehalogenation Reaction of Haloalcohol Dehalogenase

1 reference

12 December 2020

Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids

1 reference

12 December 2020

Acetylene hydratase of Pelobacter acetylenicus. Molecular and spectroscopic properties of the tungsten iron-sulfur enzyme

1 reference

12 December 2020

Revised Basis Sets for the LANL Effective Core Potentials

1 reference

12 December 2020

Identifiers

DOI

10.1073/PNAS.1014060108

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21149684%20AND%20SRC:MED&resulttype=core&format=json

18 January 2020

0 references

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21149684%20AND%20SRC:MED&resulttype=core&format=json

18 January 2020

1 reference