QM/MM modeling of compound I active species in cytochrome P450, cytochrome C peroxidase, and ascorbate peroxidase. - Jeremy N. Harvey; Christine M. Bathelt; Adrian J. Mulholland (J. Comput. Chem., 2006)

Comment on "A stationary-wave model of enzyme catalysis" by Carlo Canepa. - Richard Lonsdale; Jeremy N. Harvey; Frederick R. Manby; Adrian J. Mulholland (J. Comput. Chem., 2011)

A Multiscale Approach to Modelling Drug Metabolism by Membrane-Bound Cytochrome P450 Enzymes. - Richard Lonsdale; Sarah L. Rouse; Mark S. P. Sansom; Adrian J. Mulholland (PLoS Comput. Biol., 2014)

Identification of the quinolinedione inhibitor binding site in Cdc25 phosphatase B through docking and molecular dynamics simulations. - Yushu Ge; Marc van der Kamp; Maturos Malaisree; Dan Liu; Yi Liu; Adrian J. Mulholland (J. Comput. Aided Mol. Des., 2017)

Sampling molecular conformations and dynamics in a multi-user virtual reality framework. - Michael B. O'Connor; Helen M. Deeks; Edward Dawn; Oussama Metatla; Anne Roudaut; Matthew Sutton; Becca Rose Glowacki; Rebecca Sage; Philip Tew; Mark Wonnacott; Phil Bates; Adrian J. Mulholland; et al. (CoRR, 2018)

An open-source multi-person virtual reality framework for interactive molecular dynamics: from quantum chemistry to drug binding. - Michael B. O'Connor; Simon J. Bennie; Helen M. Deeks; Alexander Jamieson-Binnie; Alex J. Jones; Robin J. Shannon; Rebecca Walters; Thomas J. Mitchell; Adrian J. Mulholland; David R. Glowacki (CoRR, 2019)

Visualizing protein-ligand binding with chemical energy-wise decomposition (CHEWD): application to ligand binding in the kallikrein-8 S1 Site. - Saad Raza; Kara E. Ranaghan; Marc van der Kamp; Christopher J. Woods; Adrian J. Mulholland; Syed Sikander Azam (J. Comput. Aided Mol. Des., 2019)

An Efficient Computational Assay for β-Lactam Antibiotic Breakdown by Class A β-Lactamases. - Viivi H. A. Hirvonen; Katharine Hammond; Ewa I. Chudyk; Michael A. L. Limb; James Spencer; Adrian J. Mulholland; Marc van der Kamp (J. Chem. Inf. Model., 2019)

Simulations of Shikimate Dehydrogenase from Mycobacterium tuberculosis in Complex with 3-Dehydroshikimate and NADPH Suggest Strategies for MtbSDH Inhibition. - Auradee Punkvang; Pharit Kamsri; Adrian J. Mulholland; James Spencer; Supa Hannongbua; Pornpan Pungpo (J. Chem. Inf. Model., 2019)

Projector-Based Embedding Eliminates Density Functional Dependence for QM/MM Calculations of Reactions in Enzymes and Solution. - Kara E. Ranaghan; Darya Shchepanovska; Simon J. Bennie; Narin Lawan; Stephen J. Macrae; Jolanta Zurek; Frederick R. Manby; Adrian J. Mulholland (J. Chem. Inf. Model., 2019)

Limitations of Ligand-Only Approaches for Predicting the Reactivity of Covalent Inhibitors. - Angus Voice; Gary Tresadern; Herman van Vlijmen; Adrian J. Mulholland (J. Chem. Inf. Model., 2019)

BioSimSpace: An interoperable Python framework for biomolecular simulation. - Lester O. Hedges; Antonia S. J. S. Mey; Charles A. Laughton; Francesco L. Gervasio; Adrian J. Mulholland; Christopher J. Woods; Julien Michel (J. Open Source Softw., 2019)

Biomolecular Simulations in the Time of COVID-19, and After. - Rommie E. Amaro; Adrian J. Mulholland (Comput. Sci. Eng., 2020)

Electronic structure benchmark calculations of CO2 fixing elementary chemical steps in RuBisCO using the projector-based embedding approach. - Oscar A. Douglas-Gallardo; Ian Shepherd; Simon J. Bennie; Kara E. Ranaghan; Adrian J. Mulholland; Esteban Vöhringer-Martinez (J. Comput. Chem., 2020)

A Community Letter Regarding Sharing Biomolecular Simulation Data for COVID-19. - Rommie E. Amaro; Adrian J. Mulholland (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. - Helen M. Deeks; Rebecca Walters; Jonathan Barnoud; David R. Glowacki; Adrian J. Mulholland (J. Chem. Inf. Model., 2020)

Discovery of New and Potent InhA Inhibitors as Antituberculosis Agents: Structure-Based Virtual Screening Validated by Biological Assays and X-ray Crystallography. - Pharit Kamsri; Chayanin Hanwarinroj; Naruedon Phusi; Thimpika Pornprom; Kampanart Chayajarus; Auradee Punkvang; Nitima Suttipanta; Potjanee Srimanote; Khomson Suttisintong; Chomphunuch Songsiriritthigul; Patchreenart Saparpakorn; Supa Hannongbua; et al. (J. Chem. Inf. Model., 2020)

COVID19 - Computational Chemists Meet the Moment. - Adrian J. Mulholland; Rommie E. Amaro (J. Chem. Inf. Model., 2020)

Crystallography and QM/MM Simulations Identify Preferential Binding of Hydrolyzed Carbapenem and Penem Antibiotics to the L1 Metallo-β-Lactamase in the Imine Form. - Rebecca M. Twidale; Philip Hinchliffe; James Spencer; Adrian J. Mulholland (J. Chem. Inf. Model., 2021)

Multiscale Workflow for Modeling Ligand Complexes of Zinc Metalloproteins. - Zongfan Yang; Rebecca M. Twidale; Silvia Gervasoni; Reynier Suardíaz; Charlotte K. Colenso; Eric J. M. Lang; James Spencer; Adrian J. Mulholland (J. Chem. Inf. Model., 2021)

QM/MM Molecular Modeling Reveals Mechanism Insights into Flavin Peroxide Formation in Bacterial Luciferase. - Narin Lawan; Ruchanok Tinikul; Panida Surawatanawong; Adrian J. Mulholland; Pimchai Chaiyen (J. Chem. Inf. Model., 2022)

Identification of Potent DNA Gyrase Inhibitors Active against Mycobacterium tuberculosis. - Bongkochawan Pakamwong; Paptawan Thongdee; Bundit Kamsri; Naruedon Phusi; Pharit Kamsri; Auradee Punkvang; Sombat Ketrat; Patchreenart Saparpakorn; Supa Hannongbua; Kanchiyaphat Ariyachaokun; Khomson Suttisintong; Sanya Sureram; et al. (J. Chem. Inf. Model., 2022)

Virtual Screening Identifies Novel and Potent Inhibitors of Mycobacterium tuberculosis PknB with Antibacterial Activity. - Paptawan Thongdee; Chayanin Hanwarinroj; Bongkochawan Pakamwong; Pharit Kamsri; Auradee Punkvang; Jiraporn Leanpolchareanchai; Sombat Ketrat; Patchreenart Saparpakorn; Supa Hannongbua; Kanchiyaphat Ariyachaokun; Khomson Suttisintong; Sanya Sureram; et al. (J. Chem. Inf. Model., 2022)

#COVIDisAirborne: AI-enabled multiscale computational microscopy of delta SARS-CoV-2 in a respiratory aerosol. - Abigail C. Dommer; Lorenzo Casalino; Fiona L. Kearns; Mia A. Rosenfeld; Nicholas Wauer; Surl-Hee Ahn; John Russo 003; A. Sofia F. Oliveira; Clare Morris; Anthony T. Bogetti; Anda Trifan; Alexander Brace; et al. (Int. J. High Perform. Comput. Appl., 2023)

Bioisosteric Design Identifies Inhibitors of Mycobacterium tuberculosis DNA Gyrase ATPase Activity. - Bundit Kamsri; Bongkochawan Pakamwong; Paptawan Thongdee; Naruedon Phusi; Pharit Kamsri; Auradee Punkvang; Sombat Ketrat; Patchreenart Saparpakorn; Supa Hannongbua; Jidapa Sangswan; Khomson Suttisintong; Sanya Sureram; et al. (J. Chem. Inf. Model., 2023)

Enhancement by pyrazolones of colistin efficacy against mcr-1-expressing E. coli: an in silico and in vitro investigation. - Chonnikan Hanpaibool; Puey Ounjai; Sirilata Yotphan; Adrian J. Mulholland; James Spencer; Natharin Ngamwongsatit; Thanyada Rungrotmongkol (J. Comput. Aided Mol. Des., 2023)

Ligand-Based Virtual Screening for Discovery of Indole Derivatives as Potent DNA Gyrase ATPase Inhibitors Active against Mycobacterium tuberculosis and Hit Validation by Biological Assays. - Bongkochawan Pakamwong; Paptawan Thongdee; Bundit Kamsri; Naruedon Phusi; Somjintana Taveepanich; Kampanart Chayajarus; Pharit Kamsri; Auradee Punkvang; Supa Hannongbua; Jidapa Sangswan; Khomson Suttisintong; Sanya Sureram; et al. (J. Chem. Inf. Model., 2024)

Quantum Mechanics/Molecular Mechanics Simulations Distinguish Insulin-Regulated Aminopeptidase Substrate (Oxytocin) and Inhibitor (Angiotensin IV) and Reveal Determinants of Activity and Inhibition. - Marko Hanzevacki; Rebecca M. Twidale; Eric J. M. Lang; Will Gerrard; David W. Wright 001; Vid Stojevic; Adrian J. Mulholland (J. Chem. Inf. Model., 2025)

NanoVer Server: A Python Package for Serving Real-Time Multi-User Interactive Molecular Dynamics in Virtual Reality. - Harry J. Stroud; Mark D. Wonnacott; Jonathan Barnoud; Rhoslyn Roebuck Williams; Mohamed Dhouioui; Adam McSloy; Ludovica Aisa; Luis E. Toledo; Phil Bates; Adrian J. Mulholland; David R. Glowacki (J. Open Source Softw., 2025)