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Free fatty acid binding pocket in the locked structure of SARS-CoV-2 spike protein

Science (American Association for the Advancement of Science), 2020-11, Vol.370 (6517), p.725-730

2020

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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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Teaching Enzyme Catalysis Using Interactive Molecular Dynamics in Virtual Reality

Journal of chemical education, 2019-11, Vol.96 (11), p.2488-2496

2019

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Interactive molecular dynamics in virtual reality from quantum chemistry to drug binding: An open-source multi-person framework

The Journal of chemical physics, 2019-06, Vol.150 (22), p.220901-220901

2019

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A Photoresponsive Stiff‐Stilbene Ligand Fuels the Reversible Unfolding of G‐Quadruplex DNA

Angewandte Chemie International Edition, 2019-03, Vol.58 (13), p.4334-4338

International ed. in English, 2019

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P450-Catalyzed Regio- and Diastereoselective Steroid Hydroxylation: Efficient Directed Evolution Enabled by Mutability Landscaping

ACS catalysis, 2018-04, Vol.8 (4), p.3395-3410

2018

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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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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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Dispelling the effects of a sorceress in enzyme catalysis

Proceedings of the National Academy of Sciences - PNAS, 2016-03, Vol.113 (9), p.2328-2330

Mulholland, Adrian J.

2016

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Inclusion of Dispersion Effects Significantly Improves Accuracy of Calculated Reaction Barriers for Cytochrome P450 Catalyzed Reactions

The journal of physical chemistry letters, 2010-11, Vol.1 (21), p.3232-3237

2010

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Biomolecular simulations: From dynamics and mechanisms to computational assays of biological activity

Wiley interdisciplinary reviews. Computational molecular science, 2019-05, Vol.9 (3), p.e1393-n/a

2019

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Construction and in vivo assembly of a catalytically proficient and hyperthermostable de novo enzyme

Nature communications, 2017-08, Vol.8 (1), p.358-9, Article 358

2017

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Interactive molecular dynamics in virtual reality for accurate flexible protein-ligand docking

PloS one, 2020-03, Vol.15 (3), p.e0228461-e0228461

2020

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Molecular Dynamics Simulation Framework to Probe the Binding Hypothesis of CYP3A4 Inhibitors

International journal of molecular sciences, 2019-09, Vol.20 (18), p.4468

2019

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Visible-light photoswitching of ligand binding mode suggests G-quadruplex DNA as a target for photopharmacology

Chemical communications (Cambridge, England), 2020-05, Vol.56 (38), p.5186-5189

2020

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Effects of Dispersion in Density Functional Based Quantum Mechanical/Molecular Mechanical Calculations on Cytochrome P450 Catalyzed Reactions

Journal of chemical theory and computation, 2012-11, Vol.8 (11), p.4637-4645

2012

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Quantum Mechanics/Molecular Mechanics Modeling of Regioselectivity of Drug Metabolism in Cytochrome P450 2C9

Journal of the American Chemical Society, 2013-05, Vol.135 (21), p.8001-8015

2013

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QM/MM modelling of drug-metabolizing enzymes

Current topics in medicinal chemistry, 2014-06, Vol.14 (11), p.1339-1347

2014

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Maintaining and breaking symmetry in homomeric coiled-coil assemblies

Nature communications, 2018-10, Vol.9 (1), p.4132-12, Article 4132

2018

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Enhanced sampling molecular dynamics simulations correctly predict the diverse activities of a series of stiff-stilbene G-quadruplex DNA ligands

Chemical science (Cambridge), 2020-11, Vol.12 (4), p.1415-1426

2020

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Unraveling the role of protein dynamics in dihydrofolate reductase catalysis

Proceedings of the National Academy of Sciences - PNAS, 2013-10, Vol.110 (41), p.16344-16349

2013

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Compound I Reactivity Defines Alkene Oxidation Selectivity in Cytochrome P450cam

The journal of physical chemistry. B, 2010-01, Vol.114 (2), p.1156-1162

2010

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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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Understanding the determinants of selectivity in drug metabolism through modeling of dextromethorphan oxidation by cytochrome P450

Proceedings of the National Academy of Sciences - PNAS, 2011-04, Vol.108 (15), p.6050-6055

2011

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Allosteric communication in class A β-lactamases occurs via cooperative coupling of loop dynamics

eLife, 2021-03, Vol.10

2021

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Free fatty acid binding pocket in the locked structure of SARS-CoV-2 spike protein

On the Temperature Dependence of Enzyme-Catalyzed Rates

Teaching Enzyme Catalysis Using Interactive Molecular Dynamics in Virtual Reality

Interactive molecular dynamics in virtual reality from quantum chemistry to drug binding: An open-source multi-person framework

A Photoresponsive Stiff‐Stilbene Ligand Fuels the Reversible Unfolding of G‐Quadruplex DNA

P450-Catalyzed Regio- and Diastereoselective Steroid Hydroxylation: Efficient Directed Evolution Enabled by Mutability Landscaping

Dynamical origins of heat capacity changes in enzyme-catalysed reactions

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

Dispelling the effects of a sorceress in enzyme catalysis

Inclusion of Dispersion Effects Significantly Improves Accuracy of Calculated Reaction Barriers for Cytochrome P450 Catalyzed Reactions

Biomolecular simulations: From dynamics and mechanisms to computational assays of biological activity

Construction and in vivo assembly of a catalytically proficient and hyperthermostable de novo enzyme

Interactive molecular dynamics in virtual reality for accurate flexible protein-ligand docking

Molecular Dynamics Simulation Framework to Probe the Binding Hypothesis of CYP3A4 Inhibitors

Visible-light photoswitching of ligand binding mode suggests G-quadruplex DNA as a target for photopharmacology

Effects of Dispersion in Density Functional Based Quantum Mechanical/Molecular Mechanical Calculations on Cytochrome P450 Catalyzed Reactions

Quantum Mechanics/Molecular Mechanics Modeling of Regioselectivity of Drug Metabolism in Cytochrome P450 2C9

QM/MM modelling of drug-metabolizing enzymes

Maintaining and breaking symmetry in homomeric coiled-coil assemblies

Enhanced sampling molecular dynamics simulations correctly predict the diverse activities of a series of stiff-stilbene G-quadruplex DNA ligands

Unraveling the role of protein dynamics in dihydrofolate reductase catalysis

Compound I Reactivity Defines Alkene Oxidation Selectivity in Cytochrome P450cam

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

Understanding the determinants of selectivity in drug metabolism through modeling of dextromethorphan oxidation by cytochrome P450

Allosteric communication in class A β-lactamases occurs via cooperative coupling of loop dynamics

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