Adrian J Mulholland
Mulholland, Adrian
VIAF ID: 78916787 (Personal)
Permalink: http://viaf.org/viaf/78916787
Preferred Forms
- 100 0 _ ‡a Adrian J Mulholland
- 100 1 _ ‡a Mulholland, Adrian
- 100 1 _ ‡a Mulholland, Adrian
- 100 1 _ ‡a Mulholland, Adrian
4xx's: Alternate Name Forms (3)
5xx's: Related Names (1)
Works
Title | Sources |
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Discovery of New and Potent InhA Inhibitors as Antituberculosis Agents: Structure-Based Virtual Screening Validated by Biological Assays and X-ray Crystallography | |
Dispelling the effects of a sorceress in enzyme catalysis | |
Dissecting the low catalytic capability of flavin-dependent halogenases | |
Does compound I vary significantly between isoforms of cytochrome P450? | |
Dynamical origins of heat capacity changes in enzyme-catalysed reactions. | |
Effects of Dispersion in Density Functional Based Quantum Mechanical/Molecular Mechanical Calculations on Cytochrome P450 Catalyzed Reactions. | |
An Efficient Computational Assay for β-Lactam Antibiotic Breakdown by Class A β-Lactamases | |
Elucidation of Nonadditive Effects in Protein-Ligand Binding Energies: Thrombin as a Case Study. | |
Emergence of a Negative Activation Heat Capacity during Evolution of a Designed Enzyme | |
Experiment and Simulation Reveal How Mutations in Functional Plasticity Regions Guide Plant Monoterpene Synthase Product Outcome | |
Exploring human-guided strategies for reaction network exploration: Interactive molecular dynamics in virtual reality as a tool for citizen scientists | |
The Fe-CO bond energy in myoglobin: a QM/MM study of the effect of tertiary structure | |
Free fatty acid binding pocket in the locked structure of SARS-CoV-2 spike protein | |
Generalized Born Implicit Solvent Models Do Not Reproduce Secondary Structures of <i>De Novo</i> Designed Glu/Lys Peptides | |
High-accuracy computation of reaction barriers in enzymes. | |
High-level QM/MM calculations support the concerted mechanism for Michael addition and covalent complex formation in thymidylate synthase | |
High level QM/MM modeling of the formation of the tetrahedral intermediate in the acylation of wild type and K73A mutant TEM-1 class A beta-lactamase | |
Hydrogen tunnelling in enzyme-catalysed H-transfer reactions: flavoprotein and quinoprotein systems. | |
Identification of the quinolinedione inhibitor binding site in Cdc25 phosphatase B through docking and molecular dynamics simulations | |
IMPRESSION - prediction of NMR parameters for 3-dimensional chemical structures using machine learning with near quantum chemical accuracy | |
In vitro generated antibodies guide thermostable ADDomer nanoparticle design for nasal vaccination and passive immunization against SARS-CoV-2 | |
Insights into the Mechanistic Basis of Plasmid-Mediated Colistin Resistance from Crystal Structures of the Catalytic Domain of MCR-1 | |
Interactive molecular dynamics in virtual reality from quantum chemistry to drug binding: An open-source multi-person framework | |
Interactive Molecular Dynamics in Virtual Reality Is an Effective Tool for Flexible Substrate and Inhibitor Docking to the SARS-CoV-2 Main Protease | |
Introduction. Biomolecular simulation. | |
L718Q mutant EGFR escapes covalent inhibition by stabilizing a non-reactive conformation of the lung cancer drug osimertinib. | |
Large-Scale Density Functional Theory Transition State Searching in Enzymes | |
Lennard−Jones Parameters for B3LYP/CHARMM27 QM/MM Modeling of Nucleic Acid Bases | |
“Lethal Synthesis” of Fluorocitrate by Citrate Synthase Explained through QM/MM Modeling | |
Limitations of Ligand-Only Approaches for Predicting the Reactivity of Covalent Inhibitors | |
Long time scale GPU dynamics reveal the mechanism of drug resistance of the dual mutant I223R/H275Y neuraminidase from H1N1-2009 influenza virus | |
Modeling protein splicing: reaction pathway for C-terminal splice and intein scission. | |
Molecular Basis of Class A β-Lactamase Inhibition by Relebactam | |
Molecular determinants of xenobiotic metabolism: QM/MM simulation of the conversion of 1-chloro-2,4-dinitrobenzene catalyzed by M1-1 glutathione S-transferase | |
Multiscale analysis of enantioselectivity in enzyme-catalysed 'lethal synthesis' using projector-based embedding. | |
Natural variants modify Klebsiella pneumoniae carbapenemase (KPC) acyl-enzyme conformational dynamics to extend antibiotic resistance | |
Non-adiabatic reactions: general discussion. | |
On the Temperature Dependence of Enzyme-Catalyzed Rates. | |
A Photoresponsive Stiff-Stilbene Ligand Fuels the Reversible Unfolding of G-Quadruplex DNA. | |
Projector-Based Embedding Eliminates Density Functional Dependence for QM/MM Calculations of Reactions in Enzymes and Solution | |
A Projector-Embedding Approach for Multiscale Coupled-Cluster Calculations Applied to Citrate Synthase. | |
Protein dynamics and enzyme catalysis: the ghost in the machine? | |
QM/MM Free-Energy Simulations of Reaction in Serratia marcescens Chitinase B Reveal the Protonation State of Asp142 and the Critical Role of Tyr214 | |
QM/MM modeling of benzene hydroxylation in human cytochrome P450 2C9. | |
QM/MM modelling of drug-metabolizing enzymes. | |
QM/MM modelling of ketosteroid isomerase reactivity indicates that active site closure is integral to catalysis | |
QM/MM simulations as an assay for carbapenemase activity in class A β-lactamases | |
QM/MM Simulations Show Saccharide Distortion is Required for Reaction in Hen Egg-White Lysozyme | |
QM/MM studies of the electronic structure of the compound I intermediate in cytochrome c peroxidase and ascorbate peroxidase | |
Quantum mechanical/molecular mechanical free energy simulations of the glutathione S-transferase (M1-1) reaction with phenanthrene 9,10-oxide | |
Quantum Mechanics/Molecular Mechanics Simulations Identify the Ring-Opening Mechanism of Creatininase. | |
Rapid decomposition and visualisation of protein-ligand binding free energies by residue and by water. | |
Rapid Estimation of Catalytic Efficiency by Cumulative Atomic Multipole Moments: Application to Ketosteroid Isomerase Mutants. | |
Reaction Mechanism of N -Acetylneuraminic Acid Lyase Revealed by a Combination of Crystallography, QM/MM Simulation, and Mutagenesis | |
The reaction mechanism of Zika virus NS2B/NS3 serine protease inhibition by dipeptidyl aldehyde: a QM/MM study | |
Resistance to the "last resort" antibiotic colistin: a single-zinc mechanism for phosphointermediate formation in MCR enzymes | |
Role of active site residues in promoting cobalt-carbon bond homolysis in adenosylcobalamin-dependent mutases revealed through experiment and computation | |
Simulations of Shikimate Dehydrogenase from Mycobacterium tuberculosis in Complex with 3-Dehydroshikimate and NADPH Suggest Strategies for MtbSDH Inhibition | |
Structural Basis of Catalysis in the Bacterial Monoterpene Synthases Linalool Synthase and 1,8-Cineole Synthase. | |
Structural Fluctuations in Enzyme-Catalyzed Reactions: Determinants of Reactivity in Fatty Acid Amide Hydrolase from Multivariate Statistical Analysis of Quantum Mechanics/Molecular Mechanics Paths | |
Structural insights in cell-type specific evolution of intra-host diversity by SARS-CoV-2 | |
Structural resolution of switchable states of a de novo peptide assembly | |
Structure and Function in Homodimeric Enzymes: Simulations of Cooperative and Independent Functional Motions. | |
Substrate polarization in enzyme catalysis: QM/MM analysis of the effect of oxaloacetate polarization on acetyl-CoA enolization in citrate synthase | |
Taking Ockham's razor to enzyme dynamics and catalysis | |
Testing high-level QM/MM methods for modeling enzyme reactions: acetyl-CoA deprotonation in citrate synthase | |
Transition state stabilization and substrate strain in enzyme catalysis: ab initio QM/MM modelling of the chorismate mutase reaction. | |
Trends in predicted chemoselectivity of cytochrome P450 oxidation: B3LYP barrier heights for epoxidation and hydroxylation reactions. | |
Understanding the determinants of selectivity in drug metabolism through modeling of dextromethorphan oxidation by cytochrome P450. | |
Understanding the role of carbamate reactivity in fatty acid amide hydrolase inhibition by QM/MM mechanistic modelling | |
Unraveling the role of protein dynamics in dihydrofolate reductase catalysis | |
Visible-light photoswitching of ligand binding mode suggests G-quadruplex DNA as a target for photopharmacology |