Last name: Mulholland

Given name: Adrian J.

Orcid: https://orcid.org/0000-0003-1015-4567

Articles (25): Benchmarking quantum mechanical methods for calculating reaction energies of reactions catalyzed by enzymes Biocatalytic Routes to Lactone Monomers for Polymer Production Catalytic mechanism of the colistin resistance protein MCR-1 Comment on: “Computer Simulations Reveal an Entirely Entropic Activation Barrier for the Chemical Step in a Designer Enzyme” Dynamic Behavior and Substrate Interactions of the Polymyxin Resistance Determinant MCR-1 Investigated by Molecular Dynamics Simulations in the Membrane Environment Emergence of a Negative Activation Heat Capacity during Evolution of a Designed Enzyme Enzyme evolution and the temperature dependence of enzyme catalysis Evolution of dynamical networks enhances catalysis in a designer enzyme Free energy along drug-protein binding pathways interactively sampled in virtual reality Insights into the Mechanistic Basis of Plasmid-Mediated Colistin Resistance from Crystal Structures of the Catalytic Domain of MCR-1 Modern Developments in Catalysis (Volume 2) Molecular Basis of Class A β-Lactamase Inhibition by Relebactam Multiscale Simulations Identify Origins of Differential Carbapenem Hydrolysis by the OXA-48 β-Lactamase Multiscale Workflow for Modeling Ligand Complexes of Zinc Metalloproteins P450-Catalyzed Regio- and Diastereoselective Steroid Hydroxylation: Efficient Directed Evolution Enabled by Mutability Landscaping Projector-Based Embedding Eliminates Density Functional Dependence for QM/MM Calculations of Reactions in Enzymes and Solution QM/MM simulations identify the determinants of catalytic activity differences between type II dehydroquinase enzymes Quantum Mechanics/Molecular Mechanics Simulations Show Saccharide Distortion is Required for Reaction in Hen Egg‐White Lysozyme Rapid Estimation of Catalytic Efficiency by Cumulative Atomic Multipole Moments: Application to Ketosteroid Isomerase Mutants Resistance to the “last resort” antibiotic colistin: a single-zinc mechanism for phosphointermediate formation in MCR enzymes Rigidifying a De Novo Enzyme Increases Activity and Induces a Negative Activation Heat Capacity Science to enable the circular economy Small Changes in Hydration Determine Cephalosporinase Activity of OXA-48 β-Lactamases Teaching Enzyme Catalysis Using Interactive Molecular Dynamics in Virtual Reality Visualizing the protons in a metalloenzyme electron proton transfer pathway

Expertise: Biocatalysis, Circular Economy, Core, New Catalysts, Water-Energy