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Exploring the Origin of Amidase Substrate Promiscuity in CALB by a Computational Approach

ACS catalysis, 2020-02, Vol.10 (3), p.1938-1946

2020

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Peptide Bond Formation Mechanism Catalyzed by Ribosome

Journal of the American Chemical Society, 2015-09, Vol.137 (37), p.12024-12034

2015

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Mechanistic studies of a lipase unveil effect of pH on hydrolysis products of small PET modules

Nature communications, 2023-06, Vol.14 (1), p.3556-3556, Article 3556

2023

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Revealing the molecular mechanisms of proteolysis of SARS-CoV-2 M pro by QM/MM computational methods

Chemical science (Cambridge), 2020-10, Vol.11 (39), p.10626-10630

2020

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Impact of the Warhead of Dipeptidyl Keto Michael Acceptors on the Inhibition Mechanism of Cysteine Protease Cathepsin L

ACS catalysis, 2023-10, Vol.13 (20), p.13354-13368

2023

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Computational Study of the Michaelis Complex Formation and the Effect on the Reaction Mechanism of Cruzain Cysteine Protease

ACS omega, 2018-12, Vol.3 (12), p.18613-18622

2018

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Combined Theoretical and Experimental Study to Unravel the Differences in Promiscuous Amidase Activity of Two Nonhomologous Enzymes

ACS catalysis, 2021-07, Vol.11 (14), p.8635-8644

2021

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Impact of Warhead Modulations on the Covalent Inhibition of SARS-CoV‑2 Mpro Explored by QM/MM Simulations

ACS catalysis, 2022-01, Vol.12 (1), p.698-708

2022

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Revealing the mechanism for covalent inhibition of glycoside hydrolases by carbasugars at an atomic level

Nature communications, 2018-08, Vol.9 (1), p.3243-12, Article 3243

2018

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Reaction Mechanism of Organocatalytic Michael Addition of Nitromethane to Cinnamaldehyde: A Case Study on Catalyst Regeneration and Solvent Effects

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-01, Vol.122 (1), p.451-459

2018

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Glycoside hydrolase stabilization of transition state charge: new directions for inhibitor design

Chemical science (Cambridge), 2020-10, Vol.11 (38), p.1488-1495

2020

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Modeling of Isotope Effects on Binding Oxamate to Lactic Dehydrogenase

The journal of physical chemistry. B, 2009-09, Vol.113 (38), p.12782-12789

2009

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Role of Solvent on Nonenzymatic Peptide Bond Formation Mechanisms and Kinetic Isotope Effects

Journal of the American Chemical Society, 2013-06, Vol.135 (23), p.8708-8719

2013

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Binding Analysis of Some Classical Acetylcholinesterase Inhibitors: Insights for a Rational Design Using Free Energy Perturbation Method Calculations with QM/MM MD Simulations

Journal of chemical information and modeling, 2017-04, Vol.57 (4), p.958-976

2017

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A Single Amino Acid Able to Promote High‐Temperature Ring‐Opening Polymerization by Dual Activation

Advanced science, 2024-04, Vol.11 (16), p.e2308956-n/a

2024

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Dynamic and Electrostatic Effects on the Reaction Catalyzed by HIV‑1 Protease

Journal of the American Chemical Society, 2016-12, Vol.138 (50), p.16283-16298

2016

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Binding Isotope Effects

Chemical reviews, 2013-10, Vol.113 (10), p.7851-7879

2013

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Theoretical Studies on Mechanism of Inactivation of Kanamycin A by 4'-O-Nucleotidyltransferase

Frontiers in chemistry, 2019-01, Vol.6, p.660-660

2019

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A Molecular Modeling Approach to Identify Novel Inhibitors of the Major Facilitator Superfamily of Efflux Pump Transporters

Antibiotics (Basel), 2019-03, Vol.8 (1), p.25

2019

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Insights on the Origin of Catalysis on Glycine N‑Methyltransferase from Computational Modeling

Journal of the American Chemical Society, 2018-03, Vol.140 (12), p.4327-4334

2018

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Unlocking a (Pseudo)‐Mechanically Interlocked Molecule with a Coronene “Shoehorn”

Angewandte Chemie International Edition, 2023-04, Vol.62 (18), p.e202301914-n/a

International ed. in English, 2023

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Nature of Irreversible Inhibition of Human 20S Proteasome by Salinosporamide A. The Critical Role of Lys–Asp Dyad Revealed from Electrostatic Effects Analysis

ACS catalysis, 2021-03, Vol.11 (6), p.3575-3589

2021

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Peptidyl nitroalkene inhibitors of main protease rationalized by computational and crystallographic investigations as antivirals against SARS-CoV-2

Communications chemistry, 2024-01, Vol.7 (1), p.15-15, Article 15

2024

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On the Origin of the Different Reversible Characters of Salinosporamide A and Homosalinosporamide A in the Covalent Inhibition of the Human 20S Proteasome

ACS catalysis, 2021-09, Vol.11 (18), p.11806-11819

2021

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Fundamental Insight into Glycoside Hydrolase-Catalyzed Hydrolysis of the Universal Koshland Substrates–Glycopyranosyl Fluorides

ACS catalysis, 2021-08, Vol.11 (16), p.10383-10393

2021

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Exploring the Origin of Amidase Substrate Promiscuity in CALB by a Computational Approach

Peptide Bond Formation Mechanism Catalyzed by Ribosome

Mechanistic studies of a lipase unveil effect of pH on hydrolysis products of small PET modules

Revealing the molecular mechanisms of proteolysis of SARS-CoV-2 M pro by QM/MM computational methods

Impact of the Warhead of Dipeptidyl Keto Michael Acceptors on the Inhibition Mechanism of Cysteine Protease Cathepsin L

Computational Study of the Michaelis Complex Formation and the Effect on the Reaction Mechanism of Cruzain Cysteine Protease

Combined Theoretical and Experimental Study to Unravel the Differences in Promiscuous Amidase Activity of Two Nonhomologous Enzymes

Impact of Warhead Modulations on the Covalent Inhibition of SARS-CoV‑2 Mpro Explored by QM/MM Simulations

Revealing the mechanism for covalent inhibition of glycoside hydrolases by carbasugars at an atomic level

Reaction Mechanism of Organocatalytic Michael Addition of Nitromethane to Cinnamaldehyde: A Case Study on Catalyst Regeneration and Solvent Effects

Glycoside hydrolase stabilization of transition state charge: new directions for inhibitor design

Modeling of Isotope Effects on Binding Oxamate to Lactic Dehydrogenase

Role of Solvent on Nonenzymatic Peptide Bond Formation Mechanisms and Kinetic Isotope Effects

Binding Analysis of Some Classical Acetylcholinesterase Inhibitors: Insights for a Rational Design Using Free Energy Perturbation Method Calculations with QM/MM MD Simulations

A Single Amino Acid Able to Promote High‐Temperature Ring‐Opening Polymerization by Dual Activation

Dynamic and Electrostatic Effects on the Reaction Catalyzed by HIV‑1 Protease

Binding Isotope Effects

Theoretical Studies on Mechanism of Inactivation of Kanamycin A by 4'-O-Nucleotidyltransferase

A Molecular Modeling Approach to Identify Novel Inhibitors of the Major Facilitator Superfamily of Efflux Pump Transporters

Insights on the Origin of Catalysis on Glycine N‑Methyltransferase from Computational Modeling

Unlocking a (Pseudo)‐Mechanically Interlocked Molecule with a Coronene “Shoehorn”

Nature of Irreversible Inhibition of Human 20S Proteasome by Salinosporamide A. The Critical Role of Lys–Asp Dyad Revealed from Electrostatic Effects Analysis

Peptidyl nitroalkene inhibitors of main protease rationalized by computational and crystallographic investigations as antivirals against SARS-CoV-2

On the Origin of the Different Reversible Characters of Salinosporamide A and Homosalinosporamide A in the Covalent Inhibition of the Human 20S Proteasome

Fundamental Insight into Glycoside Hydrolase-Catalyzed Hydrolysis of the Universal Koshland Substrates–Glycopyranosyl Fluorides

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