Adrian J. Mulholland

30 papers Journal 30
YearRankTypeTitle / Venue / Authors
2025 J jnl
Dynamic Behavior and Substrate Interactions of the Polymyxin Resistance Determinant MCR-1 Investigated by Molecular Dynamics Simulations in the Membrane Environment.
J. Chem. Inf. Model.
Emily Lythell, Jack Badley, Reynier Suardíaz, Catherine R. Gurr, Catherine L. Tooke, Philip Hinchliffe, A. Sofia F. Oliveira, Marc van der Kamp, James Spencer, Adrian J. Mulholland
2025 J jnl
NanoVer Server: A Python Package for Serving Real-Time Multi-User Interactive Molecular Dynamics in Virtual Reality.
J. Open Source Softw.
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
2025 J jnl
Quantum Mechanics/Molecular Mechanics Simulations Distinguish Insulin-Regulated Aminopeptidase Substrate (Oxytocin) and Inhibitor (Angiotensin IV) and Reveal Determinants of Activity and Inhibition.
J. Chem. Inf. Model.
Marko Hanzevacki, Rebecca M. Twidale, Eric J. M. Lang, Will Gerrard, David W. Wright, Vid Stojevic, Adrian J. Mulholland
2024 J jnl
Ligand-Based Virtual Screening for Discovery of Indole Derivatives as Potent DNA Gyrase ATPase Inhibitors Active against
J. Chem. Inf. Model.
Bongkochawan Pakamwong, Paptawan Thongdee, Bundit Kamsri, Naruedon Phusi, Somjintana Taveepanich, Kampanart Chayajarus, Pharit Kamsri, Auradee Punkvang, Supa Hannongbua, Jidapa Sangswan, Khomson Suttisintong, Sanya Sureram, Prasat Kittakoop, Poonpilas Hongmanee, Pitak Santanirand, Jiraporn Leanpolchareanchai, James Spencer, Adrian J. Mulholland, Pornpan Pungpo
2023 J jnl
#COVIDisAirborne: AI-enabled multiscale computational microscopy of delta SARS-CoV-2 in a respiratory aerosol.
Int. J. High Perform. Comput. Appl.
Abigail C. Dommer, Lorenzo Casalino, Fiona L. Kearns, Mia A. Rosenfeld, Nicholas Wauer, Surl-Hee Ahn, John Russo, A. Sofia F. Oliveira, Clare Morris, Anthony T. Bogetti, Anda Trifan, Alexander Brace, Terra Sztain, Austin Clyde, Heng Ma, S. Chakra Chennubhotla, Hyungro Lee, Matteo Turilli, Syma Khalid, Teresa Tamayo-Mendoza, Matthew Welborn, Anders S. Christensen, Daniel G. A. Smith, Zhuoran Qiao, Sai K. Sirumalla, Michael O'Connor, Frederick R. Manby, Anima Anandkumar, David J. Hardy, James C. Phillips, Abraham C. Stern, Josh Romero, David Clark, Mitchell Dorrell, Tom Maiden, Lei Huang, John D. McCalpin, Christopher J. Woods, Alan Gray, Matt Williams, Bryan Barker, Harinda Rajapaksha, Richard Pitts, Tom Gibbs, John E. Stone, Daniel M. Zuckerman, Adrian J. Mulholland, Thomas F. Miller III, Shantenu Jha, Arvind Ramanathan, Lillian T. Chong, Rommie E. Amaro
2023 J jnl
Bioisosteric Design Identifies Inhibitors of
J. Chem. Inf. Model.
Bundit Kamsri, Bongkochawan Pakamwong, Paptawan Thongdee, Naruedon Phusi, Pharit Kamsri, Auradee Punkvang, Sombat Ketrat, Patchreenart Saparpakorn, Supa Hannongbua, Jidapa Sangswan, Khomson Suttisintong, Sanya Sureram, Prasat Kittakoop, Poonpilas Hongmanee, Pitak Santanirand, Jiraporn Leanpolchareanchai, Kirsty E. Goudar, James Spencer, Adrian J. Mulholland, Pornpan Pungpo
2023 J jnl
Enhancement by pyrazolones of colistin efficacy against mcr-1-expressing E. coli: an in silico and in vitro investigation.
J. Comput. Aided Mol. Des.
Chonnikan Hanpaibool, Puey Ounjai, Sirilata Yotphan, Adrian J. Mulholland, James Spencer, Natharin Ngamwongsatit, Thanyada Rungrotmongkol
2022 J jnl
Identification of Potent DNA Gyrase Inhibitors Active against
J. Chem. Inf. Model.
Bongkochawan Pakamwong, Paptawan Thongdee, Bundit Kamsri, Naruedon Phusi, Pharit Kamsri, Auradee Punkvang, Sombat Ketrat, Patchreenart Saparpakorn, Supa Hannongbua, Kanchiyaphat Ariyachaokun, Khomson Suttisintong, Sanya Sureram, Prasat Kittakoop, Poonpilas Hongmanee, Pitak Santanirand, James Spencer, Adrian J. Mulholland, Pornpan Pungpo
2022 J jnl
QM/MM Molecular Modeling Reveals Mechanism Insights into Flavin Peroxide Formation in Bacterial Luciferase.
J. Chem. Inf. Model.
Narin Lawan, Ruchanok Tinikul, Panida Surawatanawong, Adrian J. Mulholland, Pimchai Chaiyen
2022 J jnl
Virtual Screening Identifies Novel and Potent Inhibitors of
J. Chem. Inf. Model.
Paptawan Thongdee, Chayanin Hanwarinroj, Bongkochawan Pakamwong, Pharit Kamsri, Auradee Punkvang, Jiraporn Leanpolchareanchai, Sombat Ketrat, Patchreenart Saparpakorn, Supa Hannongbua, Kanchiyaphat Ariyachaokun, Khomson Suttisintong, Sanya Sureram, Prasat Kittakoop, Poonpilas Hongmanee, Pitak Santanirand, Galina V. Mukamolova, Rosemary A. Blood, Yuiko Takebayashi, James Spencer, Adrian J. Mulholland, Pornpan Pungpo
2021 J jnl
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.
Rebecca M. Twidale, Philip Hinchliffe, James Spencer, Adrian J. Mulholland
2021 J jnl
Multiscale Workflow for Modeling Ligand Complexes of Zinc Metalloproteins.
J. Chem. Inf. Model.
Zongfan Yang, Rebecca M. Twidale, Silvia Gervasoni, Reynier Suardíaz, Charlotte K. Colenso, Eric J. M. Lang, James Spencer, Adrian J. Mulholland
2020 J jnl
A Community Letter Regarding Sharing Biomolecular Simulation Data for COVID-19.
J. Chem. Inf. Model.
Rommie E. Amaro, Adrian J. Mulholland
2020 J jnl
Biomolecular Simulations in the Time of COVID-19, and After.
Comput. Sci. Eng.
Rommie E. Amaro, Adrian J. Mulholland
2020 J jnl
COVID19 - Computational Chemists Meet the Moment.
J. Chem. Inf. Model.
Adrian J. Mulholland, Rommie E. Amaro
2020 J jnl
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.
Pharit Kamsri, Chayanin Hanwarinroj, Naruedon Phusi, Thimpika Pornprom, Kampanart Chayajarus, Auradee Punkvang, Nitima Suttipanta, Potjanee Srimanote, Khomson Suttisintong, Chomphunuch Songsiriritthigul, Patchreenart Saparpakorn, Supa Hannongbua, Siriluk Rattanabunyong, Supaporn Seetaha, Kiattawee Choowongkomon, Sanya Sureram, Prasat Kittakoop, Poonpilas Hongmanee, Pitak Santanirand, Zhaoqiang Chen, Weiliang Zhu, Rosemary A. Blood, Yuiko Takebayashi, Philip Hinchliffe, Adrian J. Mulholland, James Spencer, Pornpan Pungpo
2020 J jnl
Electronic structure benchmark calculations of CO2 fixing elementary chemical steps in RuBisCO using the projector-based embedding approach.
J. Comput. Chem.
Oscar A. Douglas-Gallardo, Ian Shepherd, Simon J. Bennie, Kara E. Ranaghan, Adrian J. Mulholland, Esteban Vöhringer-Martinez
2020 J jnl
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.
Helen M. Deeks, Rebecca Walters, Jonathan Barnoud, David R. Glowacki, Adrian J. Mulholland
2019 J jnl
An Efficient Computational Assay for β-Lactam Antibiotic Breakdown by Class A β-Lactamases.
J. Chem. Inf. Model.
Viivi H. A. Hirvonen, Katharine Hammond, Ewa I. Chudyk, Michael A. L. Limb, James Spencer, Adrian J. Mulholland, Marc van der Kamp
2019 J jnl
An open-source multi-person virtual reality framework for interactive molecular dynamics: from quantum chemistry to drug binding.
CoRR
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
2019 J jnl
BioSimSpace: An interoperable Python framework for biomolecular simulation.
J. Open Source Softw.
Lester O. Hedges, Antonia S. J. S. Mey, Charles A. Laughton, Francesco L. Gervasio, Adrian J. Mulholland, Christopher J. Woods, Julien Michel
2019 J jnl
Limitations of Ligand-Only Approaches for Predicting the Reactivity of Covalent Inhibitors.
J. Chem. Inf. Model.
Angus Voice, Gary Tresadern, Herman van Vlijmen, Adrian J. Mulholland
2019 J jnl
Projector-Based Embedding Eliminates Density Functional Dependence for QM/MM Calculations of Reactions in Enzymes and Solution.
J. Chem. Inf. Model.
Kara E. Ranaghan, Darya Shchepanovska, Simon J. Bennie, Narin Lawan, Stephen J. Macrae, Jolanta Zurek, Frederick R. Manby, Adrian J. Mulholland
2019 J jnl
Simulations of Shikimate Dehydrogenase from Mycobacterium tuberculosis in Complex with 3-Dehydroshikimate and NADPH Suggest Strategies for MtbSDH Inhibition.
J. Chem. Inf. Model.
Auradee Punkvang, Pharit Kamsri, Adrian J. Mulholland, James Spencer, Supa Hannongbua, Pornpan Pungpo
2019 J jnl
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.
Saad Raza, Kara E. Ranaghan, Marc van der Kamp, Christopher J. Woods, Adrian J. Mulholland, Syed Sikander Azam
2018 J jnl
Sampling molecular conformations and dynamics in a multi-user virtual reality framework.
CoRR
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, David R. Glowacki
2017 J jnl
Identification of the quinolinedione inhibitor binding site in Cdc25 phosphatase B through docking and molecular dynamics simulations.
J. Comput. Aided Mol. Des.
Yushu Ge, Marc van der Kamp, Maturos Malaisree, Dan Liu, Yi Liu, Adrian J. Mulholland
2014 J jnl
A Multiscale Approach to Modelling Drug Metabolism by Membrane-Bound Cytochrome P450 Enzymes.
PLoS Comput. Biol.
Richard Lonsdale, Sarah L. Rouse, Mark S. P. Sansom, Adrian J. Mulholland
2011 J jnl
Comment on "A stationary-wave model of enzyme catalysis" by Carlo Canepa.
J. Comput. Chem.
Richard Lonsdale, Jeremy N. Harvey, Frederick R. Manby, Adrian J. Mulholland
2006 J jnl
QM/MM modeling of compound I active species in cytochrome P450, cytochrome C peroxidase, and ascorbate peroxidase.
J. Comput. Chem.
Jeremy N. Harvey, Christine M. Bathelt, Adrian J. Mulholland