about
Dispelling the effects of a sorceress in enzyme catalysisReaction Mechanism of N -Acetylneuraminic Acid Lyase Revealed by a Combination of Crystallography, QM/MM Simulation, and MutagenesisThe basis for carbapenem hydrolysis by class A β-lactamases: a combined investigation using crystallography and simulationsThe Catalytic Mechanism of a Natural Diels-Alderase Revealed in Molecular DetailAtomic description of an enzyme reaction dominated by proton tunnelingA multiscale approach to modelling drug metabolism by membrane-bound cytochrome P450 enzymesMechanisms of reaction in cytochrome P450: Hydroxylation of camphor in P450cam.Structure and Function in Homodimeric Enzymes: Simulations of Cooperative and Independent Functional Motions.Long time scale GPU dynamics reveal the mechanism of drug resistance of the dual mutant I223R/H275Y neuraminidase from H1N1-2009 influenza virus.Understanding the determinants of selectivity in drug metabolism through modeling of dextromethorphan oxidation by cytochrome P450.In pursuit of an accurate spatial and temporal model of biomolecules at the atomistic level: a perspective on computer simulation.Taking Ockham's razor to enzyme dynamics and catalysis.Computational and experimental studies on the catalytic mechanism of biliverdin-IXbeta reductase.Modelling enzyme reaction mechanisms, specificity and catalysis.QM/MM modeling of compound I active species in cytochrome P450, cytochrome C peroxidase, and ascorbate peroxidase.Hydrogen tunnelling in enzyme-catalysed H-transfer reactions: flavoprotein and quinoprotein systems.Biomolecular simulation and modelling: status, progress and prospects.Unraveling the role of protein dynamics in dihydrofolate reductase catalysisComputational enzymology: insight into biological catalysts from modelling.Insights into the mechanism and inhibition of fatty acid amide hydrolase from quantum mechanics/molecular mechanics (QM/MM) modelling.Insights into the Mechanistic Basis of Plasmid-Mediated Colistin Resistance from Crystal Structures of the Catalytic Domain of MCR-1A practical guide to modelling enzyme-catalysed reactions.Protein dynamics and enzyme catalysis: the ghost in the machine?Combined quantum mechanics/molecular mechanics (QM/MM) methods in computational enzymology.QM/MM modelling of drug-metabolizing enzymes.Does compound I vary significantly between isoforms of cytochrome P450?QM/MM simulations as an assay for carbapenemase activity in class A β-lactamases.Nonempirical energetic analysis of reactivity and covalent inhibition of fatty acid amide hydrolase.Comparison of ab Initio, DFT, and Semiempirical QM/MM Approaches for Description of Catalytic Mechanism of Hairpin Ribozyme.Computer modelling of enzyme catalysed reaction mechanisms.Simulations of enzymic reactions.Quantum mechanics/molecular mechanics modeling of regioselectivity of drug metabolism in cytochrome P450 2C9.Chemical accuracy in QM/MM calculations on enzyme-catalysed reactions.Construction and in vivo assembly of a catalytically proficient and hyperthermostable de novo enzyme.Structural Basis of Catalysis in the Bacterial Monoterpene Synthases Linalool Synthase and 1,8-Cineole Synthase.Computational assay of H7N9 influenza neuraminidase reveals R292K mutation reduces drug binding affinity.Introduction. Biomolecular simulation.Identification of the quinolinedione inhibitor binding site in Cdc25 phosphatase B through docking and molecular dynamics simulations.Role of active site residues in promoting cobalt-carbon bond homolysis in adenosylcobalamin-dependent mutases revealed through experiment and computation.Conformational effects in enzyme catalysis: reaction via a high energy conformation in fatty acid amide hydrolase.
P50
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P50
description
onderzoeker
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ricercatore
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հետազոտող
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Adrian J Mulholland
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Adrian J Mulholland
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Adrian J Mulholland
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Adrian J Mulholland
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Adrian J Mulholland
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Adrian J Mulholland
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Adrian J Mulholland
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Adrian J Mulholland
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Adrian J Mulholland
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Adrian J Mulholland
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Adrian J Mulholland
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Adrian J Mulholland
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Adrian J Mulholland
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Adrian J Mulholland
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Adrian J Mulholland
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P214
P244
P106
P21
P214
P244
no2009016145
P31
P496
0000-0003-1015-4567
P734
P735
P7859
lccn-no2009016145