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

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

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

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Characterization of a novel enantioselective halohydrin hydrogen-halide-lyase

21 January 2018

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12 December 2020

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

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

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Highly enantioselective and regioselective biocatalytic azidolysis of aromatic epoxides

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

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12 December 2020

Quantum Chemical Modeling of the Dehalogenation Reaction of Haloalcohol Dehalogenase

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

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

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

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

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

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Sequential kinetic resolution catalyzed by halohydrin dehalogenase

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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

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

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Architecture of the photosynthetic oxygen-evolving center

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

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

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

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

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

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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

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

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A comparative quantum chemical study of the ruthenium catalyzed olefin metathesis

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

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

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

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

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12 December 2020

10.1007/S00775-009-0511-Y

Identifiers

DOI

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20 August 2017

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PubMed ID

19437047