(Q36299121)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:16253878%20AND%20SRC:MED&resulttype=core&format=json

8 January 2020

review article

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title

Modelling enzyme reaction mechanisms, specificity and catalysis (English)

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:16253878%20AND%20SRC:MED&resulttype=core&format=json

8 January 2020

1

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:16253878%20AND%20SRC:MED&resulttype=core&format=json

8 January 2020

author name string

Adrian J Mulholland

series ordinal

1

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13 August 2017

1 October 2005

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:16253878%20AND%20SRC:MED&resulttype=core&format=json

8 January 2020

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:16253878%20AND%20SRC:MED&resulttype=core&format=json

8 January 2020

volume

10

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:16253878%20AND%20SRC:MED&resulttype=core&format=json

8 January 2020

issue

20

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:16253878%20AND%20SRC:MED&resulttype=core&format=json

8 January 2020

page(s)

1393-1402

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:16253878%20AND%20SRC:MED&resulttype=core&format=json

Modeling biotransformation reactions by combined quantum mechanical/molecular mechanical approaches: from structure to activity

8 January 2020

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7 January 2021

Cytochrome P450 enzyme polymorphisms and adverse drug reactions

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7 January 2021

Aromatic hydroxylation by cytochrome P450: model calculations of mechanism and substituent effects.

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7 January 2021

Mechanism and structure-reactivity relationships for aromatic hydroxylation by cytochrome P450.

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7 January 2021

Quantum mechanical/molecular mechanical free energy simulations of the glutathione S-transferase (M1-1) reaction with phenanthrene 9,10-oxide

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7 January 2021

Computational enzymology

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7 January 2021

Computational enzymology

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7 January 2021

How enzymes work: analysis by modern rate theory and computer simulations

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7 January 2021

Simulating enzyme reactions: challenges and perspectives

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7 January 2021

Structure/function correlations of proteins using MM, QM/MM, and related approaches: methods, concepts, pitfalls, and current progress

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7 January 2021

Theoretical insights in enzyme catalysis

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7 January 2021

Protein structural transitions and their functional role

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7 January 2021

Solute solvent dynamics and energetics in enzyme catalysis: the S(N)2 reaction of dehalogenase as a general benchmark.

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7 January 2021

Enzyme dynamics and hydrogen tunnelling in a thermophilic alcohol dehydrogenase.

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7 January 2021

Hydrogen tunneling in quinoproteins.

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7 January 2021

Quantum chemical studies of radical-containing enzymes

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7 January 2021

Quantum descriptors for biological macromolecules from linear-scaling electronic structure methods

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7 January 2021

Insights into the regioselectivity and RNA-binding affinity of HIV-1 nucleocapsid protein from linear-scaling quantum methods

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7 January 2021

Quantum mechanical methods for enzyme kinetics

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7 January 2021

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

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7 January 2021

Ab Initio QM/MM Modeling of the Hydroxylation Step inp-Hydroxybenzoate Hydroxylase

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7 January 2021

Conformational effects in enzyme catalysis: QM/MM free energy calculation of the 'NAC' contribution in chorismate mutase

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7 January 2021

Transition state stabilization and substrate strain in enzyme catalysis: ab initio QM/MM modelling of the chorismate mutase reaction.

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7 January 2021

Exploring the quantum mechanical/molecular mechanical replica path method: a pathway optimization of the chorismate to prephenate Claisen rearrangement catalyzed by chorismate mutase

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7 January 2021

A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations

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7 January 2021

Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme

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7 January 2021

Importance of van der Waals Interactions in QM/MM Simulations

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7 January 2021

Optimization of quantum mechanical molecular mechanical partitioning schemes: Gaussian delocalization of molecular mechanical charges and the double link atom method

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7 January 2021

Combining Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) with Molecular Mechanics by the Generalized Hybrid Orbital (GHO) Method

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7 January 2021

Generalized Hybrid Orbital (GHO) Method for Combining Ab Initio Hartree−Fock Wave Functions with Molecular Mechanics

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7 January 2021

A quantum mechanics-based scoring function: study of zinc ion-mediated ligand binding.

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7 January 2021

Mechanism of oxidation reactions catalyzed by cytochrome p450 enzymes.

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7 January 2021

Common and uncommon cytochrome P450 reactions related to metabolism and chemical toxicity

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7 January 2021

In silico methods for predicting ligand binding determinants of cytochromes P450.

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7 January 2021

Quantum mechanical/molecular mechanical investigation of the mechanism of C-H hydroxylation of camphor by cytochrome P450cam: theory supports a two-state rebound mechanism

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7 January 2021

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

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7 January 2021

Electronic Structure of Compound I in Human Isoforms of Cytochrome P450 from QM/MM Modeling

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7 January 2021

Mechanisms of antibiotic resistance: QM/MM modeling of the acylation reaction of a class A beta-lactamase with benzylpenicillin

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7 January 2021

4-Hydroxyphenylpyruvate dioxygenase: a hybrid density functional study of the catalytic reaction mechanism.

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7 January 2021

A theoretical study of the cis-dihydroxylation mechanism in naphthalene 1,2-dioxygenase

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7 January 2021

QM/MM studies of the enzyme-catalyzed dechlorination of 4-chlorobenzoyl-CoA provide insight into reaction energetics

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7 January 2021

What is so special about Arg 55 in the catalysis of cyclophilin A? insights from hybrid QM/MM simulations

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7 January 2021

Computing kinetic isotope effects for chorismate mutase with high accuracy. A new DFT/MM strategy.

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7 January 2021

QM/MM determination of kinetic isotope effects for COMT-catalyzed methyl transfer does not support compression hypothesis

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7 January 2021

Hybrid QM/MM and DFT investigations of the catalytic mechanism and inhibition of the dinuclear zinc metallo-beta-lactamase CcrA from Bacteroides fragilis.

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7 January 2021

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

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7 January 2021

Multiple-steering QM-MM calculation of the free energy profile in chorismate mutase

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7 January 2021

Macrophomate synthase: QM/MM simulations address the Diels-Alder versus Michael-Aldol reaction mechanism

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7 January 2021

Theoretical analysis of peptidyl alpha-ketoheterocyclic inhibitors of human neutrophil elastase: Insight into the mechanism of inhibition and the application of QM/MM calculations in structure-based drug design

1 reference

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7 January 2021

Uracil-DNA glycosylase acts by substrate autocatalysis

1 reference

https://api.crossref.org/works/10.1016%2FS1359-6446%2805%2903611-1

7 January 2021

Simulating redox coupled proton transfer in cytochrome c oxidase: looking for the proton bottleneck.

1 reference

https://api.crossref.org/works/10.1016%2FS1359-6446%2805%2903611-1

7 January 2021

Computational prediction of structure, substrate binding mode, mechanism, and rate for a malaria protease with a novel type of active site

1 reference

https://api.crossref.org/works/10.1016%2FS1359-6446%2805%2903611-1

7 January 2021

10.1016/S1359-6446(05)03611-1

Identifiers

DOI

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:16253878%20AND%20SRC:MED&resulttype=core&format=json

8 January 2020

1 reference