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ArticlesPeer ReviewedFull Text
Dynamical origins of heat capacity changes in enzyme-catalysed reactions
Author / Creator:van der Kamp, Marc W. ; Prentice, Erica J. ; Kraakman, Kirsty L. ; Connolly, Michael ; Mulholland, Adrian J. ; Arcus, Vickery L.
Publisher:London: Nature Publishing Group UK
Journal title:Nature communications, 2018-03, Vol.9 (1), p.1177-7, Article 1177
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Dispelling the effects of a sorceress in enzyme catalysis
Author / Creator:Mulholland, Adrian J.
Publisher:United States: National Academy of Sciences
Journal title:Proceedings of the National Academy of Sciences - PNAS, 2016-03, Vol.113 (9), p.2328-2330
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Construction and in vivo assembly of a catalytically proficient and hyperthermostable de novo enzyme
Author / Creator:Watkins, Daniel W. ; Jenkins, Jonathan M. X. ; Grayson, Katie J. ; Wood, Nicola ; Steventon, Jack W. ; Le Vay, Kristian K. ; Goodwin, Matthew I. ; Mullen, Anna S. ; Bailey, Henry J. ; Crump, Matthew P. ; MacMillan, Fraser ; Mulholland, Adrian J. ; Cameron, Gus ; Sessions, Richard B. ; Mann, Stephen ; Anderson, J. L. Ross
Publisher:London: Nature Publishing Group UK
Journal title:Nature communications, 2017-08, Vol.8 (1), p.358-9, Article 358
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Maintaining and breaking symmetry in homomeric coiled-coil assemblies
Author / Creator:Rhys, Guto G. ; Wood, Christopher W. ; Lang, Eric J. M. ; Mulholland, Adrian J. ; Brady, R. Leo ; Thomson, Andrew R. ; Woolfson, Derek N.
Publisher:London: Nature Publishing Group UK
Journal title:Nature communications, 2018-10, Vol.9 (1), p.4132-12, Article 4132
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Interactive molecular dynamics in virtual reality for accurate flexible protein-ligand docking
Author / Creator:Deeks, Helen M. ; Walters, Rebecca K. ; Hare, Stephanie R. ; O’Connor, Michael B. ; Mulholland, Adrian J. ; Glowacki, David R.
Publisher:United States: Public Library of Science
Journal title:PloS one, 2020-03, Vol.15 (3), p.e0228461-e0228461
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Allosteric communication in class A β-lactamases occurs via cooperative coupling of loop dynamics
Author / Creator:Galdadas, Ioannis ; Qu, Shen ; Oliveira, Ana Sofia F ; Olehnovics, Edgar ; Mack, Andrew R ; Mojica, Maria F ; Agarwal, Pratul K ; Tooke, Catherine L ; Gervasio, Francesco Luigi ; Spencer, James ; Bonomo, Robert A ; Mulholland, Adrian J ; Haider, Shozeb
Publisher:England: eLife Sciences Publications Ltd
Journal title:eLife, 2021-03, Vol.10
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Free energy along drug-protein binding pathways interactively sampled in virtual reality
Author / Creator:Deeks, Helen M. ; Zinovjev, Kirill ; Barnoud, Jonathan ; Mulholland, Adrian J. ; van der Kamp, Marc W. ; Glowacki, David R.
Publisher:London: Nature Publishing Group UK
Journal title:Scientific reports, 2023-10, Vol.13 (1), p.16665-16665, Article 16665
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Structural Insights into Bortezomib-Induced Activation of the Caseinolytic Chaperone-Protease System in Mycobacterium tuberculosis
Author / Creator:Zhou, Biao ; Gao, Yamin ; Zhao, Heyu ; Liu, Banghui ; Zhang, Han ; Fang, Cuiting ; Yuan, Hang ; Wang, Jingjing ; Li, Zimu ; Zhao, Yi ; Huang, Xiaodong ; Wang, Xiyue ; Oliveira, A. Sofia. F. ; Spencer, James ; Mulholland, Adrian J. ; Burston, Steven G. ; Hu, Jinxing ; Su, Ning ; Chen, Xinwen ; He, Jun ; Zhang, Tianyu ; Xiong, Xiaoli
Publisher:London: Nature Publishing Group UK
Journal title:Nature communications, 2025-04, Vol.16 (1), p.3466-18, Article 3466
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Unraveling the role of protein dynamics in dihydrofolate reductase catalysis
Author / Creator:Luk, Louis Y. P. ; Ruiz-Pernía, J. Javier ; Dawson, William M. ; Roca, Maite ; Loveridge, E. Joel ; Glowacki, David R. ; Harvey, Jeremy N. ; Mulholland, Adrian J. ; Tuñón, Iñaki ; Moliner, Vicent ; Allemann, Rudolf K.
Publisher:United States: National Academy of Sciences
Journal title:Proceedings of the National Academy of Sciences - PNAS, 2013-10, Vol.110 (41), p.16344-16349
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Exploration of the structural requirements of Aurora Kinase B inhibitors by a combined QSAR, modelling and molecular simulation approach
Author / Creator:Ashraf, Sajda ; Ranaghan, Kara E. ; Woods, Christopher J. ; Mulholland, Adrian J. ; Ul-Haq, Zaheer
Publisher:London: Nature Publishing Group UK
Journal title:Scientific reports, 2021-09, Vol.11 (1), p.18707-19, Article 18707
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Understanding the determinants of selectivity in drug metabolism through modeling of dextromethorphan oxidation by cytochrome P450
Author / Creator:OlÃ¡h, Julianna ; Mulholland, Adrian J ; Harvey, Jeremy N
Publisher:United States: National Academy of Sciences
Journal title:Proceedings of the National Academy of Sciences - PNAS, 2011-04, Vol.108 (15), p.6050-6055
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Structural resolution of switchable states of a de novo peptide assembly
Author / Creator:Dawson, William M. ; Lang, Eric J. M. ; Rhys, Guto G. ; Shelley, Kathryn L. ; Williams, Christopher ; Brady, R. Leo ; Crump, Matthew P. ; Mulholland, Adrian J. ; Woolfson, Derek N.
Publisher:London: Nature Publishing Group UK
Journal title:Nature communications, 2021-03, Vol.12 (1), p.1530-1530, Article 1530
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Structural insights in cell-type specific evolution of intra-host diversity by SARS-CoV-2
Author / Creator:Gupta, Kapil ; Toelzer, Christine ; Williamson, Maia Kavanagh ; Shoemark, Deborah K. ; Oliveira, A. Sofia F. ; Matthews, David A. ; Almuqrin, Abdulaziz ; Staufer, Oskar ; Yadav, Sathish K. N. ; Borucu, Ufuk ; Garzoni, Frederic ; Fitzgerald, Daniel ; Spatz, Joachim ; Mulholland, Adrian J. ; Davidson, Andrew D. ; Schaffitzel, Christiane ; Berger, Imre
Publisher:London: Nature Publishing Group UK
Journal title:Nature communications, 2022-01, Vol.13 (1), p.222-222, Article 222
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Visualizing the protons in a metalloenzyme electron proton transfer pathway
Author / Creator:Kwon, Hanna ; Basran, Jaswir ; Devos, Juliette M. ; Suardíaz, Reynier ; van der Kamp, Marc W. ; Mulholland, Adrian J. ; Schrader, Tobias E. ; Ostermann, Andreas ; Blakeley, Matthew P. ; Moody, Peter C. E. ; Raven, Emma L.
Publisher:United States: National Academy of Sciences
Journal title:Proceedings of the National Academy of Sciences - PNAS, 2020-03, Vol.117 (12), p.6484-6490
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Allosteric modulation by the fatty acid site in the glycosylated SARS-CoV-2 spike
Author / Creator:Oliveira, A Sofia F ; Kearns, Fiona L ; Rosenfeld, Mia A ; Casalino, Lorenzo ; Tulli, Lorenzo ; Berger, Imre ; Schaffitzel, Christiane ; Davidson, Andrew D ; Amaro, Rommie E ; Mulholland, Adrian J
Publisher:England: eLife Science Publications, Ltd
Journal title:eLife, 2025-04, Vol.13
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A Multiscale Approach to Modelling Drug Metabolism by Membrane-Bound Cytochrome P450 Enzymes
Author / Creator:Lonsdale, Richard ; Rouse, Sarah L. ; Sansom, Mark S. P. ; Mulholland, Adrian J.
Publisher:United States: Public Library of Science
Journal title:PLoS computational biology, 2014-07, Vol.10 (7), p.e1003714
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Atomic Description of an Enzyme Reaction Dominated by Proton Tunneling
Author / Creator:Masgrau, Laura ; Roujeinikova, Anna ; Johannissen, Linus O ; Hothi, Parvinder ; Basran, Jaswir ; Ranaghan, Kara E ; Mulholland, Adrian J ; Sutcliffe, Michael J ; Scrutton, Nigel S ; Leys, David
Publisher:Washington, DC: American Association for the Advancement of Science
Journal title:Science (American Association for the Advancement of Science), 2006-04, Vol.312 (5771), p.237-241
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Structure and Function in Homodimeric Enzymes: Simulations of Cooperative and Independent Functional Motions
Author / Creator:Wells, Stephen A. ; van der Kamp, Marc W. ; McGeagh, John D. ; Mulholland, Adrian J.
Publisher:United States: Public Library of Science
Journal title:PloS one, 2015-08, Vol.10 (8), p.e0133372-e0133372
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Computational Assay of H7N9 Influenza Neuraminidase Reveals R292K Mutation Reduces Drug Binding Affinity
Author / Creator:Woods, Christopher J. ; Malaisree, Maturos ; Long, Ben ; McIntosh-Smith, Simon ; Mulholland, Adrian J.
Publisher:London: Nature Publishing Group UK
Journal title:Scientific reports, 2013-12, Vol.3 (1), p.3561-3561, Article 3561
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ArticlesPeer ReviewedFull Text
Taking Ockham's razor to enzyme dynamics and catalysis
Author / Creator:Glowacki, David R. ; Harvey, Jeremy N. ; Mulholland, Adrian J.
Publisher:London: Nature Publishing Group UK
Journal title:Nature chemistry, 2012-03, Vol.4 (3), p.169-176
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Dynamical origins of heat capacity changes in enzyme-catalysed reactions

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Dispelling the effects of a sorceress in enzyme catalysis

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Construction and in vivo assembly of a catalytically proficient and hyperthermostable de novo enzyme

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Maintaining and breaking symmetry in homomeric coiled-coil assemblies

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Interactive molecular dynamics in virtual reality for accurate flexible protein-ligand docking

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Allosteric communication in class A β-lactamases occurs via cooperative coupling of loop dynamics

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Free energy along drug-protein binding pathways interactively sampled in virtual reality

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Structural Insights into Bortezomib-Induced Activation of the Caseinolytic Chaperone-Protease System in Mycobacterium tuberculosis

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Unraveling the role of protein dynamics in dihydrofolate reductase catalysis

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Exploration of the structural requirements of Aurora Kinase B inhibitors by a combined QSAR, modelling and molecular simulation approach

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Understanding the determinants of selectivity in drug metabolism through modeling of dextromethorphan oxidation by cytochrome P450

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Structural resolution of switchable states of a de novo peptide assembly

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Structural insights in cell-type specific evolution of intra-host diversity by SARS-CoV-2

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Visualizing the protons in a metalloenzyme electron proton transfer pathway

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Allosteric modulation by the fatty acid site in the glycosylated SARS-CoV-2 spike

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A Multiscale Approach to Modelling Drug Metabolism by Membrane-Bound Cytochrome P450 Enzymes

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Atomic Description of an Enzyme Reaction Dominated by Proton Tunneling

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Structure and Function in Homodimeric Enzymes: Simulations of Cooperative and Independent Functional Motions

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Computational Assay of H7N9 Influenza Neuraminidase Reveals R292K Mutation Reduces Drug Binding Affinity

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Taking Ockham's razor to enzyme dynamics and catalysis

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