Free fatty acid binding pocket in the locked structure of SARS-CoV-2 spike protein
Toelzer, Christine, Gupta, Kapil, Yadav, Sathish K N, Borucu, Ufuk, Davidson, Andrew D, Kavanagh Williamson, Maia, Shoemark, Deborah K, Garzoni, Frederic, Staufer, Oskar, Milligan, Rachel, Capin, Julien, Mulholland, Adrian J, Spatz, Joachim, Fitzgerald, Daniel, Berger, Imre, Schaffitzel, Christiane
Published in Science (06.11.2020)
Published in Science (06.11.2020)
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On the Temperature Dependence of Enzyme-Catalyzed Rates
Arcus, Vickery L, Prentice, Erica J, Hobbs, Joanne K, Mulholland, Adrian J, Van der Kamp, Marc W, Pudney, Christopher R, Parker, Emily J, Schipper, Louis A
Published in Biochemistry (Easton) (29.03.2016)
Published in Biochemistry (Easton) (29.03.2016)
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A Photoresponsive Stiff‐Stilbene Ligand Fuels the Reversible Unfolding of G‐Quadruplex DNA
O'Hagan, Michael P., Haldar, Susanta, Duchi, Marta, Oliver, Thomas A. A., Mulholland, Adrian J., Morales, Juan C., Galan, M. Carmen
Published in Angewandte Chemie International Edition (22.03.2019)
Published in Angewandte Chemie International Edition (22.03.2019)
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Interactive molecular dynamics in virtual reality from quantum chemistry to drug binding: An open-source multi-person framework
O’Connor, Michael B., Bennie, Simon J., Deeks, Helen M., Jamieson-Binnie, Alexander, Jones, Alex J., Shannon, Robin J., Walters, Rebecca, Mitchell, Thomas J., Mulholland, Adrian J., Glowacki, David R.
Published in The Journal of chemical physics (14.06.2019)
Published in The Journal of chemical physics (14.06.2019)
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P450-Catalyzed Regio- and Diastereoselective Steroid Hydroxylation: Efficient Directed Evolution Enabled by Mutability Landscaping
Acevedo-Rocha, Carlos G, Gamble, Charles G, Lonsdale, Richard, Li, Aitao, Nett, Nathalie, Hoebenreich, Sabrina, Lingnau, Julia B, Wirtz, Cornelia, Fares, Christophe, Hinrichs, Heike, Deege, Alfred, Mulholland, Adrian J, Nov, Yuval, Leys, David, McLean, Kirsty J, Munro, Andrew W, Reetz, Manfred T
Published in ACS catalysis (06.04.2018)
Published in ACS catalysis (06.04.2018)
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Dispelling the effects of a sorceress in enzyme catalysis
Mulholland, Adrian J.
Published in Proceedings of the National Academy of Sciences - PNAS (01.03.2016)
Published in Proceedings of the National Academy of Sciences - PNAS (01.03.2016)
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Dynamical origins of heat capacity changes in enzyme-catalysed reactions
van der Kamp, Marc W, Prentice, Erica J, Kraakman, Kirsty L, Connolly, Michael, Mulholland, Adrian J, Arcus, Vickery L
Published in Nature communications (21.03.2018)
Published in Nature communications (21.03.2018)
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The Catalytic Mechanism of a Natural Diels–Alderase Revealed in Molecular Detail
Byrne, Matthew J, Lees, Nicholas R, Han, Li-Chen, van der Kamp, Marc W, Mulholland, Adrian J, Stach, James E. M, Willis, Christine L, Race, Paul R
Published in Journal of the American Chemical Society (18.05.2016)
Published in Journal of the American Chemical Society (18.05.2016)
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Visible-light photoswitching of ligand binding mode suggests G-quadruplex DNA as a target for photopharmacology
O'Hagan, Michael P, Ramos-Soriano, Javier, Haldar, Susanta, Sheikh, Sadiyah, Morales, Juan C, Mulholland, Adrian J, Galan, M. Carmen
Published in Chemical communications (Cambridge, England) (11.05.2020)
Published in Chemical communications (Cambridge, England) (11.05.2020)
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Quantum Mechanics/Molecular Mechanics Modeling of Regioselectivity of Drug Metabolism in Cytochrome P450 2C9
Lonsdale, Richard, Houghton, Kerensa T, Żurek, Jolanta, Bathelt, Christine M, Foloppe, Nicolas, de Groot, Marcel J, Harvey, Jeremy N, Mulholland, Adrian J
Published in Journal of the American Chemical Society (29.05.2013)
Published in Journal of the American Chemical Society (29.05.2013)
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Construction and in vivo assembly of a catalytically proficient and hyperthermostable de novo enzyme
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
Published in Nature communications (25.08.2017)
Published in Nature communications (25.08.2017)
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Maintaining and breaking symmetry in homomeric coiled-coil assemblies
Rhys, Guto G, Wood, Christopher W, Lang, Eric J M, Mulholland, Adrian J, Brady, R Leo, Thomson, Andrew R, Woolfson, Derek N
Published in Nature communications (08.10.2018)
Published in Nature communications (08.10.2018)
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Enhanced sampling molecular dynamics simulations correctly predict the diverse activities of a series of stiff-stilbene G-quadruplex DNA ligands
O'Hagan, Michael P, Haldar, Susanta, Morales, Juan C, Mulholland, Adrian J, Galan, M. Carmen
Published in Chemical science (Cambridge) (26.11.2020)
Published in Chemical science (Cambridge) (26.11.2020)
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Compound I Reactivity Defines Alkene Oxidation Selectivity in Cytochrome P450cam
Lonsdale, Richard, Harvey, Jeremy N, Mulholland, Adrian J
Published in The journal of physical chemistry. B (21.01.2010)
Published in The journal of physical chemistry. B (21.01.2010)
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Unraveling the role of protein dynamics in dihydrofolate reductase catalysis
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.
Published in Proceedings of the National Academy of Sciences - PNAS (08.10.2013)
Published in Proceedings of the National Academy of Sciences - PNAS (08.10.2013)
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