(Q37479261)

20 August 2017

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title

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

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20 August 2017

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Per E M Siegbahn

1

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PubMed ID

19437047

20 August 2017

Fahmi Himo

series ordinal

2

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20 August 2017

13 May 2009

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Journal of Biological Inorganic Chemistry

20 August 2017

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20 August 2017

14

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20 August 2017

5

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20 August 2017

643-651

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https://scigraph.springernature.com/pub.10.1007/s00775-009-0511-y

20 August 2017

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cites work

Physically associated enzymes produce and metabolize 2-hydroxy-2,4-dienoate, a chemically unstable intermediate formed in catechol metabolism via meta cleavage in Pseudomonas putida

1 reference

Crossref

https://api.crossref.org/works/10.1007%2FS00775-009-0511-Y

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

21 January 2018

1 reference

Crossref

https://api.crossref.org/works/10.1007%2FS00775-009-0511-Y

Characterization of a novel enantioselective halohydrin hydrogen-halide-lyase

21 January 2018

1 reference

12 December 2020

The protein backbone makes important contributions to 4-oxalocrotonate tautomerase enzyme catalysis: understanding from theory and experiment

1 reference

12 December 2020

An autocatalytic mechanism for NiFe-hydrogenase: reduction to Ni(I) followed by oxidative addition

1 reference

12 December 2020

Enantioselective formation and ring-opening of epoxides catalysed by halohydrin dehalogenases

1 reference

12 December 2020

Development of effective quantum mechanical/molecular mechanical (QM/MM) methods for complex biological processes.

1 reference

12 December 2020

Highly enantioselective and regioselective biocatalytic azidolysis of aromatic epoxides

1 reference

12 December 2020

The elusive oxidant species of cytochrome P450 enzymes: characterization by combined quantum mechanical/molecular mechanical (QM/MM) calculations

1 reference

12 December 2020

A designed synthetic analogue of 4-OT is specific for a non-natural substrate

1 reference

12 December 2020

Quantum Chemical Modeling of the Dehalogenation Reaction of Haloalcohol Dehalogenase

1 reference

12 December 2020

O-O bond formation in the S(4) state of the oxygen-evolving complex in photosystem II

1 reference

12 December 2020

Bacterial aromatic ring-cleavage enzymes are classified into two different gene families.

1 reference

12 December 2020

A new catalytic function of halohydrin hydrogen-halide-lyase, synthesis of beta-hydroxynitriles from epoxides and cyanide

1 reference

12 December 2020

Systematic QM/MM investigation of factors that affect the cytochrome P450-catalyzed hydrogen abstraction of camphor.

1 reference

12 December 2020

Halohydrin dehalogenases are structurally and mechanistically related to short-chain dehydrogenases/reductases

1 reference

12 December 2020

Sequential kinetic resolution catalyzed by halohydrin dehalogenase

1 reference

12 December 2020

Crystal structure of 4-oxalocrotonate tautomerase inactivated by 2-oxo-3-pentynoate at 2.4 A resolution: analysis and implications for the mechanism of inactivation and catalysis

1 reference

12 December 2020

On the structure of the manganese complex of photosystem II: extended-range EXAFS data and specific atomic-resolution models for four S-states

1 reference

12 December 2020

Towards complete cofactor arrangement in the 3.0 A resolution structure of photosystem II.

1 reference

12 December 2020

Architecture of the photosynthetic oxygen-evolving center

1 reference

12 December 2020

Ab initio QM/MM study shows there is no general acid in the reaction catalyzed by 4-oxalocrotonate tautomerase

1 reference

12 December 2020

Double-hybrid density functionals with long-range dispersion corrections: higher accuracy and extended applicability

1 reference

12 December 2020

Enzymatic ketonization of 2-hydroxymuconate: specificity and mechanism investigated by the crystal structures of two isomerases

1 reference

12 December 2020

X-ray damage to the Mn4Ca complex in single crystals of photosystem II: a case study for metalloprotein crystallography

1 reference

12 December 2020

The catalytic cycle of tyrosinase: peroxide attack on the phenolate ring followed by O[bond]O cleavage

1 reference

12 December 2020

Binding of CO, NO, and O2 to heme by density functional and multireference ab initio calculations.

1 reference

12 December 2020

The performance of hybrid DFT for mechanisms involving transition metal complexes in enzymes

1 reference

12 December 2020

Purification and characterization of haloalcohol dehalogenase from Arthrobacter sp. strain AD2

1 reference

12 December 2020

Theoretical and experimental determination on two substrates turned over by 4-oxalocrotonate tautomerase

1 reference

12 December 2020

Effects of mutations of the active site arginine residues in 4-oxalocrotonate tautomerase on the pKa values of active site residues and on the pH dependence of catalysis

1 reference

12 December 2020

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

1 reference

12 December 2020

A comparative quantum chemical study of the ruthenium catalyzed olefin metathesis

1 reference

12 December 2020

Analysis of polarization in QM/MM modelling of biologically relevant hydrogen bonds

1 reference

12 December 2020

Electrostatic interactions dominate the catalytic contribution of arg39 in 4-oxalocrotonate tautomerase

1 reference

12 December 2020

Combining Quantum Mechanics Methods with Molecular Mechanics Methods in ONIOM.

1 reference

12 December 2020

Kinetic, stereochemical, and structural effects of mutations of the active site arginine residues in 4-oxalocrotonate tautomerase

1 reference

12 December 2020

Quantum chemical approach to the mechanism for the biological conversion of tyrosine to dopaquinone

1 reference

12 December 2020

Semiempirical hybrid density functional with perturbative second-order correlation

1 reference

12 December 2020

Modeling Polarization in Proteins and Protein-ligand Complexes: Methods and Preliminary Results

1 reference

12 December 2020

10.1007/S00775-009-0511-Y

Identifiers

DOI

1 reference

20 August 2017

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PubMed ID

19437047