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The Importance of Ensemble Averaging in Enzyme Kinetics

Accounts of chemical research, 2015-02, Vol.48 (2), p.431-438

2015

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Discovery of processive catalysis by an exo-hydrolase with a pocket-shaped active site

Nature communications, 2019-05, Vol.10 (1), p.2222-2222, Article 2222

2019

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Mechanistic insights into glycoside 3-oxidases involved in C-glycoside metabolism in soil microorganisms

Nature communications, 2023-11, Vol.14 (1), p.7289-7289, Article 7289

2023

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The evolutionary advantage of an aromatic clamp in plant family 3 glycoside exo-hydrolases

Nature communications, 2022-09, Vol.13 (1), p.5577-5577, Article 5577

2022

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Atomic Description of an Enzyme Reaction Dominated by Proton Tunneling

Science (American Association for the Advancement of Science), 2006-04, Vol.312 (5771), p.237-241

2006

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Computational modeling of carbohydrate processing enzymes reactions

Current opinion in chemical biology, 2021-04, Vol.61, p.203-213

2021

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Corrigendum to “Unveiling molecular details behind improved activity at neutral to alkaline pH of an engineered DyP-type peroxidase” Comput Struct Biotechnol J, 20 (2022), 3899–3910

Computational and structural biotechnology journal, 2023, Vol.22, p.2-2

2023

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Comparing Hydrolysis and Transglycosylation Reactions Catalyzed by Thermus thermophilus β-Glycosidase. A Combined MD and QM/MM Study

Frontiers in chemistry, 2019-04, Vol.7, p.200-200

2019

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The sp 2 -iminosugar glycolipid 1-dodecylsulfonyl-5 N ,6 O -oxomethylidenenojirimycin (DSO 2 -ONJ) as selective anti-inflammatory agent by modulation of hemeoxygenase-1 in Bv.2 microglial cells and retinal explants

Food and chemical toxicology, 2018-01, Vol.111, p.454-466

2018

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Unveiling molecular details behind improved activity at neutral to alkaline pH of an engineered DyP-type peroxidase

Computational and structural biotechnology journal, 2022-01, Vol.20, p.3899-3910

2022

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Hydrogen tunnelling in enzyme-catalysed H-transfer reactions: flavoprotein and quinoprotein systems

Philosophical transactions of the Royal Society of London. Series B. Biological sciences, 2006-08, Vol.361 (1472), p.1375

2006

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Computational insights into active site shaping for substrate specificity and reaction regioselectivity in the EXTL2 retaining glycosyltransferaseElectronic supplementary information (ESI) available: Further structural and energetic tables and figures for the WT and mutant results. See DOI: 10.1039/c7ob01937h

2017-11

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New Insights into the Reductive Half-reaction Mechanism of Aromatic Amine Dehydrogenase Revealed by Reaction with Carbinolamine Substrates

The Journal of biological chemistry, 2007-08, Vol.282 (33), p.23766-23777

2007

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Getting Deeper into the Molecular Events of Heme Binding Mechanisms: A Comparative Multi-level Computational Study of HasAsm and HasAyp Hemophores

Inorganic chemistry, 2022-10, Vol.61 (43), p.17068-17079

2022

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Variational Transition-State Theory Rate Constant Calculations of the OH + CH3SH Reaction and Several Isotopic Variants

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2003-06, Vol.107 (22), p.4490-4496

2003

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Accounting for the instantaneous disorder in the enzyme-substrate Michaelis complex to calculate the Gibbs free energy barrier of an enzyme reaction

Physical chemistry chemical physics : PCCP, 2021-06, Vol.23 (23), p.1342-1354

2021

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Evolutionary alteration of ALOX15 specificity optimizes the biosynthesis of antiinflammatory and proresolving lipoxins

Proceedings of the National Academy of Sciences - PNAS, 2016-07, Vol.113 (30), p.E4266-E4275

2016

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Retaining Glycosyltransferase Mechanism Studied by QM/MM Methods: Lipopolysaccharyl-α-1,4-galactosyltransferase C Transfers α-Galactose via an Oxocarbenium Ion-like Transition State

Journal of the American Chemical Society, 2012-03, Vol.134 (10), p.4743-4752

2012

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Computational insights into active site shaping for substrate specificity and reaction regioselectivity in the EXTL2 retaining glycosyltransferase

Organic & biomolecular chemistry, 2017, Vol.15 (43), p.9095-9107

2017

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Substrate-Assisted and Nucleophilically Assisted Catalysis in Bovine α1,3-Galactosyltransferase. Mechanistic Implications for Retaining Glycosyltransferases

Journal of the American Chemical Society, 2013-05, Vol.135 (18), p.7053-7063

2013

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Distal Mutations Shape Substrate-Binding Sites during Evolution of a Metallo-Oxidase into a Laccase

ACS catalysis, 2022-05, Vol.12 (9), p.5022-5035

2022

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Methionine-Rich Loop of Multicopper Oxidase McoA Follows Open-to-Close Transitions with a Role in Enzyme Catalysis

ACS catalysis, 2020-07, Vol.10 (13), p.7162-7176

2020

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Unraveling How Enzymes Can Use Bulky Residues To Drive Site-Selective C–H Activation: The Case of Mammalian Lipoxygenases Catalyzing Arachidonic Acid Oxidation

ACS catalysis, 2014-12, Vol.4 (12), p.4351-4363

2014

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A computational and experimental study of O-glycosylation. Catalysis by human UDP-GalNAc polypeptide:GalNAc transferase-T2

Organic & biomolecular chemistry, 2014-05, Vol.12 (17), p.2645-2655

2014

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The Importance of Ensemble Averaging in Enzyme Kinetics

Defective AMH signaling disrupts GnRH neuron development and function and contributes to hypogonadotropic hypogonadism

Discovery of processive catalysis by an exo-hydrolase with a pocket-shaped active site

Mechanistic insights into glycoside 3-oxidases involved in C-glycoside metabolism in soil microorganisms

The evolutionary advantage of an aromatic clamp in plant family 3 glycoside exo-hydrolases

Atomic Description of an Enzyme Reaction Dominated by Proton Tunneling

Computational modeling of carbohydrate processing enzymes reactions

Corrigendum to “Unveiling molecular details behind improved activity at neutral to alkaline pH of an engineered DyP-type peroxidase” Comput Struct Biotechnol J, 20 (2022), 3899–3910

Comparing Hydrolysis and Transglycosylation Reactions Catalyzed by Thermus thermophilus β-Glycosidase. A Combined MD and QM/MM Study

The sp 2 -iminosugar glycolipid 1-dodecylsulfonyl-5 N ,6 O -oxomethylidenenojirimycin (DSO 2 -ONJ) as selective anti-inflammatory agent by modulation of hemeoxygenase-1 in Bv.2 microglial cells and retinal explants

Unveiling molecular details behind improved activity at neutral to alkaline pH of an engineered DyP-type peroxidase

Hydrogen tunnelling in enzyme-catalysed H-transfer reactions: flavoprotein and quinoprotein systems

New Insights into the Reductive Half-reaction Mechanism of Aromatic Amine Dehydrogenase Revealed by Reaction with Carbinolamine Substrates

Getting Deeper into the Molecular Events of Heme Binding Mechanisms: A Comparative Multi-level Computational Study of HasAsm and HasAyp Hemophores

Variational Transition-State Theory Rate Constant Calculations of the OH + CH3SH Reaction and Several Isotopic Variants

Accounting for the instantaneous disorder in the enzyme-substrate Michaelis complex to calculate the Gibbs free energy barrier of an enzyme reaction

Evolutionary alteration of ALOX15 specificity optimizes the biosynthesis of antiinflammatory and proresolving lipoxins

Retaining Glycosyltransferase Mechanism Studied by QM/MM Methods: Lipopolysaccharyl-α-1,4-galactosyltransferase C Transfers α-Galactose via an Oxocarbenium Ion-like Transition State

Computational insights into active site shaping for substrate specificity and reaction regioselectivity in the EXTL2 retaining glycosyltransferase

Substrate-Assisted and Nucleophilically Assisted Catalysis in Bovine α1,3-Galactosyltransferase. Mechanistic Implications for Retaining Glycosyltransferases

Distal Mutations Shape Substrate-Binding Sites during Evolution of a Metallo-Oxidase into a Laccase

Methionine-Rich Loop of Multicopper Oxidase McoA Follows Open-to-Close Transitions with a Role in Enzyme Catalysis

Unraveling How Enzymes Can Use Bulky Residues To Drive Site-Selective C–H Activation: The Case of Mammalian Lipoxygenases Catalyzing Arachidonic Acid Oxidation

A computational and experimental study of O-glycosylation. Catalysis by human UDP-GalNAc polypeptide:GalNAc transferase-T2

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