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Combined Quantum Mechanics/Molecular Mechanics (QM/MM) Methods in Computational Enzymology

Biochemistry (Easton), 2013-04, Vol.52 (16), p.2708-2728

2013

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Evolution of dynamical networks enhances catalysis in a designer enzyme

Nature chemistry, 2021-10, Vol.13 (10), p.1017-1022

2021

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The Role of Cytochrome P450 AbyV in the Final Stages of Abyssomicin C Biosynthesis

Angewandte Chemie International Edition, 2023-01, Vol.62 (3), p.e202213053-n/a

International ed. in English, 2023

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On the Temperature Dependence of Enzyme-Catalyzed Rates

Biochemistry (Easton), 2016-03, Vol.55 (12), p.1681-1688

2016

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Dynamical origins of heat capacity changes in enzyme-catalysed reactions

Nature communications, 2018-03, Vol.9 (1), p.1177-7, Article 1177

2018

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Enzyme evolution and the temperature dependence of enzyme catalysis

Current opinion in structural biology, 2020-12, Vol.65, p.96-101

2020

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Loop Dynamics and Enzyme Catalysis in Protein Tyrosine Phosphatases

Journal of the American Chemical Society, 2021-03, Vol.143 (10), p.3830-3845

2021

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Enlighten2: molecular dynamics simulations of protein–ligand systems made accessible

Bioinformatics, 2020-12, Vol.36 (20), p.5104-5106

2020

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Conformation control of the histidine kinase BceS of Bacillus subtilis by its cognate ABC‐transporter facilitates need‐based activation of antibiotic resistance

Molecular microbiology, 2021-01, Vol.115 (1), p.157-174

2021

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Interrogation of an Enzyme Library Reveals the Catalytic Plasticity of Naturally Evolved [4+2] Cyclases

Chembiochem : a European journal of chemical biology, 2023-07, Vol.24 (14), p.e202300382-n/a

2023

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Molecular Determinants of Carbocation Cyclisation in Bacterial Monoterpene Synthases

Chembiochem : a European journal of chemical biology, 2022-03, Vol.23 (5), p.e202100688-n/a

2022

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Unpicking the Cause of Stereoselectivity in Actinorhodin Ketoreductase Variants with Atomistic Simulations

ACS catalysis, 2019-03, Vol.9 (3), p.2381-2394

2019

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Synthetic cannabinoid receptor agonists are monoamine oxidase‐A selective inhibitors

The FEBS journal, 2023-06, Vol.290 (12), p.3243-3257

2023

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Loop Motion in Triosephosphate Isomerase Is Not a Simple Open and Shut Case

Journal of the American Chemical Society, 2018-11, Vol.140 (46), p.15889-15903

2018

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Pathogenic Mutations in the Hydrophobic Core of the Human Prion Protein Can Promote Structural Instability and Misfolding

Journal of molecular biology, 2010-12, Vol.404 (4), p.732-748

2010

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The Catalytic Mechanism of a Natural Diels–Alderase Revealed in Molecular Detail

Journal of the American Chemical Society, 2016-05, Vol.138 (19), p.6095-6098

2016

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Taming the Reactivity of Monoterpene Synthases To Guide Regioselective Product Hydroxylation

Chembiochem : a European journal of chemical biology, 2020-04, Vol.21 (7), p.985-990

2020

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QM/MM modelling of ketosteroid isomerase reactivity indicates that active site closure is integral to catalysis

The FEBS journal, 2013-07, Vol.280 (13), p.3120-3131

2013

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Antimicrobial Resistance Conferred by OXA-48 β-Lactamases: Towards a Detailed Mechanistic Understanding

Antimicrobial agents and chemotherapy, 2021-05, Vol.65 (6)

2021

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4‐Thiaproline accelerates the slow folding phase of proteins containing cis prolines in the native state by two orders of magnitude

Protein science, 2024-02, Vol.33 (2), p.e4877-n/a

2024

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Electric Fields Are a Key Determinant of Carbapenemase Activity in Class A β‑Lactamases

ACS catalysis, 2024-05, Vol.14 (9), p.7166-7172

2024

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Multi‐scale simulation reveals that an amino acid substitution increases photosensitizing reaction inputs in Rhodopsins

Journal of computational chemistry, 2020-10, Vol.41 (26), p.2278-2295

2020

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Mitochondrial import, health and mtDNA copy number variability seen when using type II and type V CRISPR effectors

Journal of cell science, 2020-09, Vol.133 (18)

2020

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Reliable In Silico Ranking of Engineered Therapeutic TCR Binding Affinities with MMPB/GBSA

Journal of chemical information and modeling, 2022-02, Vol.62 (3), p.577-590

2022

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Free energy along drug-protein binding pathways interactively sampled in virtual reality

Scientific reports, 2023-10, Vol.13 (1), p.16665-16665, Article 16665

2023

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Combined Quantum Mechanics/Molecular Mechanics (QM/MM) Methods in Computational Enzymology

Evolution of dynamical networks enhances catalysis in a designer enzyme

The Role of Cytochrome P450 AbyV in the Final Stages of Abyssomicin C Biosynthesis

On the Temperature Dependence of Enzyme-Catalyzed Rates

Dynamical origins of heat capacity changes in enzyme-catalysed reactions

Enzyme evolution and the temperature dependence of enzyme catalysis

Loop Dynamics and Enzyme Catalysis in Protein Tyrosine Phosphatases

Enlighten2: molecular dynamics simulations of protein–ligand systems made accessible

Conformation control of the histidine kinase BceS of Bacillus subtilis by its cognate ABC‐transporter facilitates need‐based activation of antibiotic resistance

Interrogation of an Enzyme Library Reveals the Catalytic Plasticity of Naturally Evolved [4+2] Cyclases

Molecular Determinants of Carbocation Cyclisation in Bacterial Monoterpene Synthases

Unpicking the Cause of Stereoselectivity in Actinorhodin Ketoreductase Variants with Atomistic Simulations

Synthetic cannabinoid receptor agonists are monoamine oxidase‐A selective inhibitors

Loop Motion in Triosephosphate Isomerase Is Not a Simple Open and Shut Case

Pathogenic Mutations in the Hydrophobic Core of the Human Prion Protein Can Promote Structural Instability and Misfolding

The Catalytic Mechanism of a Natural Diels–Alderase Revealed in Molecular Detail

Taming the Reactivity of Monoterpene Synthases To Guide Regioselective Product Hydroxylation

QM/MM modelling of ketosteroid isomerase reactivity indicates that active site closure is integral to catalysis

Antimicrobial Resistance Conferred by OXA-48 β-Lactamases: Towards a Detailed Mechanistic Understanding

4‐Thiaproline accelerates the slow folding phase of proteins containing cis prolines in the native state by two orders of magnitude

Electric Fields Are a Key Determinant of Carbapenemase Activity in Class A β‑Lactamases

Multi‐scale simulation reveals that an amino acid substitution increases photosensitizing reaction inputs in Rhodopsins

Mitochondrial import, health and mtDNA copy number variability seen when using type II and type V CRISPR effectors

Reliable In Silico Ranking of Engineered Therapeutic TCR Binding Affinities with MMPB/GBSA

Free energy along drug-protein binding pathways interactively sampled in virtual reality

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