Adrian J. Mulholland
Orcid: 0000-0003-1015-4567
According to our database1,
Adrian J. Mulholland
authored at least 26 papers
between 2006 and 2023.
Collaborative distances:
Collaborative distances:
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Bibliography
2023
Enhancement by pyrazolones of colistin efficacy against mcr-1-expressing E. coli: an in silico and in vitro investigation.
J. Comput. Aided Mol. Des., October, 2023
Bioisosteric Design Identifies Inhibitors of <i>Mycobacterium tuberculosis</i> DNA Gyrase ATPase Activity.
J. Chem. Inf. Model., May, 2023
#COVIDisAirborne: AI-enabled multiscale computational microscopy of delta SARS-CoV-2 in a respiratory aerosol.
Int. J. High Perform. Comput. Appl., 2023
2022
Virtual Screening Identifies Novel and Potent Inhibitors of <i>Mycobacterium tuberculosis</i> PknB with Antibacterial Activity.
J. Chem. Inf. Model., 2022
Identification of Potent DNA Gyrase Inhibitors Active against <i>Mycobacterium tuberculosis</i>.
J. Chem. Inf. Model., 2022
QM/MM Molecular Modeling Reveals Mechanism Insights into Flavin Peroxide Formation in Bacterial Luciferase.
J. Chem. Inf. Model., 2022
2021
J. Chem. Inf. Model., 2021
Crystallography and QM/MM Simulations Identify Preferential Binding of Hydrolyzed Carbapenem and Penem Antibiotics to the L1 Metallo-β-Lactamase in the Imine Form.
J. Chem. Inf. Model., 2021
2020
Discovery of New and Potent InhA Inhibitors as Antituberculosis Agents: Structure-Based Virtual Screening Validated by Biological Assays and X-ray Crystallography.
J. Chem. Inf. Model., 2020
Interactive Molecular Dynamics in Virtual Reality Is an Effective Tool for Flexible Substrate and Inhibitor Docking to the SARS-CoV-2 Main Protease.
J. Chem. Inf. Model., 2020
J. Chem. Inf. Model., 2020
Electronic structure benchmark calculations of CO2 fixing elementary chemical steps in RuBisCO using the projector-based embedding approach.
J. Comput. Chem., 2020
2019
J. Open Source Softw., 2019
Limitations of Ligand-Only Approaches for Predicting the Reactivity of Covalent Inhibitors.
J. Chem. Inf. Model., 2019
Projector-Based Embedding Eliminates Density Functional Dependence for QM/MM Calculations of Reactions in Enzymes and Solution.
J. Chem. Inf. Model., 2019
Simulations of Shikimate Dehydrogenase from Mycobacterium tuberculosis in Complex with 3-Dehydroshikimate and NADPH Suggest Strategies for MtbSDH Inhibition.
J. Chem. Inf. Model., 2019
An Efficient Computational Assay for β-Lactam Antibiotic Breakdown by Class A β-Lactamases.
J. Chem. Inf. Model., 2019
Visualizing protein-ligand binding with chemical energy-wise decomposition (CHEWD): application to ligand binding in the kallikrein-8 S1 Site.
J. Comput. Aided Mol. Des., 2019
An open-source multi-person virtual reality framework for interactive molecular dynamics: from quantum chemistry to drug binding.
CoRR, 2019
2018
Sampling molecular conformations and dynamics in a multi-user virtual reality framework.
CoRR, 2018
2017
Identification of the quinolinedione inhibitor binding site in Cdc25 phosphatase B through docking and molecular dynamics simulations.
J. Comput. Aided Mol. Des., 2017
2014
A Multiscale Approach to Modelling Drug Metabolism by Membrane-Bound Cytochrome P450 Enzymes.
PLoS Comput. Biol., 2014
2011
J. Comput. Chem., 2011
2006
QM/MM modeling of compound I active species in cytochrome P450, cytochrome C peroxidase, and ascorbate peroxidase.
J. Comput. Chem., 2006