Adrian J. Mulholland

Publication Activity (10 Years)

Years Active: 2006-2023
Publications (10 Years): 23

Top Topics

Virtual Screening

Molecular Dynamics

Top Venues

J. Chem. Inf. Model.

J. Comput. Aided Mol. Des.

J. Comput. Chem.

Publications

Abigail C. Dommer, Lorenzo Casalino, Fiona L. Kearns, Mia 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 Miller, Shantenu Jha, Arvind Ramanathan, Lillian T. Chong, Rommie E. Amaro
#COVIDisAirborne: AI-enabled multiscale computational microscopy of delta SARS-CoV-2 in a respiratory aerosol. Int. J. High Perform. Comput. Appl. 37 (1) (2023)
Chonnikan Hanpaibool, Puey Ounjai, Sirilata Yotphan, Adrian J. Mulholland, James Spencer, Natharin Ngamwongsatit, Thanyada Rungrotmongkol
Enhancement by pyrazolones of colistin efficacy against mcr-1-expressing E. coli: an in silico and in vitro investigation. J. Comput. Aided Mol. Des. 37 (10) (2023)
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
DNA Gyrase ATPase Activity. J. Chem. Inf. Model. 63 (9) (2023)
Narin Lawan, Ruchanok Tinikul, Panida Surawatanawong, Adrian J. Mulholland, Pimchai Chaiyen
QM/MM Molecular Modeling Reveals Mechanism Insights into Flavin Peroxide Formation in Bacterial Luciferase. J. Chem. Inf. Model. 62 (2) (2022)
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
. J. Chem. Inf. Model. 62 (7) (2022)
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
PknB with Antibacterial Activity. J. Chem. Inf. Model. 62 (24) (2022)
Zongfan Yang, Rebecca M. Twidale, Silvia Gervasoni, Reynier Suardíaz, Charlotte K. Colenso, Eric J. M. Lang, James Spencer, Adrian J. Mulholland
Multiscale Workflow for Modeling Ligand Complexes of Zinc Metalloproteins. J. Chem. Inf. Model. 61 (11) (2021)
Rebecca M. Twidale, Philip Hinchliffe, James Spencer, Adrian J. Mulholland
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. 61 (12) (2021)
Adrian J. Mulholland, Rommie E. Amaro
COVID19 - Computational Chemists Meet the Moment. J. Chem. Inf. Model. 60 (12) (2020)
Rommie E. Amaro, Adrian J. Mulholland
A Community Letter Regarding Sharing Biomolecular Simulation Data for COVID-19. J. Chem. Inf. Model. 60 (6) (2020)
Rommie E. Amaro, Adrian J. Mulholland
Biomolecular Simulations in the Time of COVID-19, and After. Comput. Sci. Eng. 22 (6) (2020)
Helen M. Deeks, Rebecca Walters, Jonathan Barnoud, David R. Glowacki, Adrian J. Mulholland
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. 60 (12) (2020)
Oscar A. Douglas-Gallardo, Ian Shepherd, Simon J. Bennie, Kara E. Ranaghan, Adrian J. Mulholland, Esteban Vöhringer-Martinez
Electronic structure benchmark calculations of CO2 fixing elementary chemical steps in RuBisCO using the projector-based embedding approach. J. Comput. Chem. 41 (24) (2020)
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
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. 60 (1) (2020)
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
An open-source multi-person virtual reality framework for interactive molecular dynamics: from quantum chemistry to drug binding. CoRR (2019)
Auradee Punkvang, Pharit Kamsri, Adrian J. Mulholland, James Spencer, Supa Hannongbua, Pornpan Pungpo
Simulations of Shikimate Dehydrogenase from Mycobacterium tuberculosis in Complex with 3-Dehydroshikimate and NADPH Suggest Strategies for MtbSDH Inhibition. J. Chem. Inf. Model. 59 (4) (2019)
Saad Raza, Kara E. Ranaghan, Marc van der Kamp, Christopher J. Woods, Adrian J. Mulholland, Syed Sikander Azam
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. 33 (5) (2019)
Angus Voice, Gary Tresadern, Herman van Vlijmen, Adrian J. Mulholland
Limitations of Ligand-Only Approaches for Predicting the Reactivity of Covalent Inhibitors. J. Chem. Inf. Model. 59 (10) (2019)
Viivi H. A. Hirvonen, Katharine Hammond, Ewa I. Chudyk, Michael A. L. Limb, James Spencer, Adrian J. Mulholland, Marc van der Kamp
An Efficient Computational Assay for β-Lactam Antibiotic Breakdown by Class A β-Lactamases. J. Chem. Inf. Model. 59 (8) (2019)
Kara E. Ranaghan, Darya Shchepanovska, Simon J. Bennie, Narin Lawan, Stephen J. Macrae, Jolanta Zurek, Frederick R. Manby, Adrian J. Mulholland
Projector-Based Embedding Eliminates Density Functional Dependence for QM/MM Calculations of Reactions in Enzymes and Solution. J. Chem. Inf. Model. 59 (5) (2019)
Lester O. Hedges, Antonia S. J. S. Mey, Charles A. Laughton, Francesco L. Gervasio, Adrian J. Mulholland, Christopher J. Woods, Julien Michel
BioSimSpace: An interoperable Python framework for biomolecular simulation. J. Open Source Softw. 4 (43) (2019)
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
Sampling molecular conformations and dynamics in a multi-user virtual reality framework. CoRR (2018)
Yushu Ge, Marc van der Kamp, Maturos Malaisree, Dan Liu, Yi Liu, Adrian J. Mulholland
Identification of the quinolinedione inhibitor binding site in Cdc25 phosphatase B through docking and molecular dynamics simulations. J. Comput. Aided Mol. Des. 31 (11) (2017)
Richard Lonsdale, Sarah L. Rouse, Mark S. P. Sansom, Adrian J. Mulholland
A Multiscale Approach to Modelling Drug Metabolism by Membrane-Bound Cytochrome P450 Enzymes. PLoS Comput. Biol. 10 (7) (2014)
Richard Lonsdale, Jeremy N. Harvey, Frederick R. Manby, Adrian J. Mulholland
Comment on "A stationary-wave model of enzyme catalysis" by Carlo Canepa. J. Comput. Chem. 32 (2) (2011)
Jeremy N. Harvey, Christine M. Bathelt, Adrian J. Mulholland
QM/MM modeling of compound I active species in cytochrome P450, cytochrome C peroxidase, and ascorbate peroxidase. J. Comput. Chem. 27 (12) (2006)