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ORCIDAdrian J. Mulholland
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2020 – today
- 2024
[j25]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:
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. J. Chem. Inf. Model. 64(15): 5991-6002 (2024)- 2023
- [j24]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:
#COVIDisAirborne: AI-enabled multiscale computational microscopy of delta SARS-CoV-2 in a respiratory aerosol. Int. J. High Perform. Comput. Appl. 37(1): 28-44 (2023) - [j23]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): 479-489 (2023) - [j22]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:
Bioisosteric Design Identifies Inhibitors of Mycobacterium tuberculosis DNA Gyrase ATPase Activity. J. Chem. Inf. Model. 63(9): 2707-2718 (2023) - 2022
- [j21]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): 399-411 (2022) - [j20]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:
Identification of Potent DNA Gyrase Inhibitors Active against Mycobacterium tuberculosis. J. Chem. Inf. Model. 62(7): 1680-1690 (2022) - [j19]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:
Virtual Screening Identifies Novel and Potent Inhibitors of Mycobacterium tuberculosis PknB with Antibacterial Activity. J. Chem. Inf. Model. 62(24): 6508-6518 (2022) - 2021
- [j18]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): 5658-5672 (2021) - [j17]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): 5988-5999 (2021) - 2020
- [j16]Rommie E. Amaro, Adrian J. Mulholland:
Biomolecular Simulations in the Time of COVID-19, and After. Comput. Sci. Eng. 22(6): 30-36 (2020) - [j15]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): 2151-2157 (2020) - [j14]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): 226-234 (2020) - [j13]Rommie E. Amaro, Adrian J. Mulholland:
A Community Letter Regarding Sharing Biomolecular Simulation Data for COVID-19. J. Chem. Inf. Model. 60(6): 2653-2656 (2020) - [j12]Adrian J. Mulholland, Rommie E. Amaro:
COVID19 - Computational Chemists Meet the Moment. J. Chem. Inf. Model. 60(12): 5724-5726 (2020) - [j11]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): 5803-5814 (2020)
2010 – 2019
- 2019
- [j10]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): 461-475 (2019) - [j9]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): 1422-1433 (2019) - [j8]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): 2063-2078 (2019) - [j7]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): 3365-3369 (2019) - [j6]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): 4220-4227 (2019) - [j5]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): 1831 (2019) - [i2]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 abs/1902.01827 (2019) - 2018
- [i1]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 abs/1801.02884 (2018) - 2017
- [j4]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): 995-1007 (2017) - 2014
- [j3]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) - 2011
- [j2]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): 368-369 (2011)
2000 – 2009
- 2006
- [j1]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): 1352-1362 (2006)
Coauthor Index
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