A multiscale approach to modelling drug metabolism by membrane-bound cytochrome P450 enzymes.

by Richard Lonsdale, Sarah L Rouse, Mark S P Sansom, Adrian J Mulholland
Published 2014-07-01

Molecular Dynamics Simulation Framework to Probe the Binding Hypothesis of CYP3A4 Inhibitors

by Yusra Sajid Kiani, Kara E. Ranaghan, Ishrat Jabeen, Adrian J. Mulholland
Published 2019-09-01

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

by Sajda Ashraf, Kara E. Ranaghan, Christopher J. Woods, Adrian J. Mulholland, Zaheer Ul-Haq
Published 2021-09-01

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

by Stephen A Wells, Marc W van der Kamp, John D McGeagh, Adrian J Mulholland
Published 2015-01-01

Benchmarking quantum mechanical methods for calculating reaction energies of reactions catalyzed by enzymes

by Jitnapa Sirirak, Narin Lawan, Marc W. Van der Kamp, Jeremy N. Harvey, Adrian J. Mulholland
Published 2020-05-01

Structural Insights from Molecular Dynamics Simulations of Tryptophan 7‑Halogenase and Tryptophan 5‑Halogenase

by Jon Ainsley, Adrian J. Mulholland, Gary W. Black, Olivier Sparagano, Christo Z. Christov, Tatyana G. Karabencheva-Christova
Published 2018-05-01

Dynamical origins of heat capacity changes in enzyme-catalysed reactions

by Marc W. van der Kamp, Erica J. Prentice, Kirsty L. Kraakman, Michael Connolly, Adrian J. Mulholland, Vickery L. Arcus
Published 2018-03-01

Multiscale analysis of enantioselectivity in enzyme-catalysed ‘lethal synthesis’ using projector-based embedding

by Xinglong Zhang, Simon J. Bennie, Marc W. van der Kamp, David R. Glowacki, Frederick R. Manby, Adrian J. Mulholland
Published 2018-01-01

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

by Helen M Deeks, Rebecca K Walters, Stephanie R Hare, Michael B O'Connor, Adrian J Mulholland, David R Glowacki
Published 2020-01-01

Maintaining and breaking symmetry in homomeric coiled-coil assemblies

by Guto G. Rhys, Christopher W. Wood, Eric J. M. Lang, Adrian J. Mulholland, R. Leo Brady, Andrew R. Thomson, Derek N. Woolfson
Published 2018-10-01

Structural resolution of switchable states of a de novo peptide assembly

by William M. Dawson, Eric J. M. Lang, Guto G. Rhys, Kathryn L. Shelley, Christopher Williams, R. Leo Brady, Matthew P. Crump, Adrian J. Mulholland, Derek N. Woolfson
Published 2021-03-01

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

by Ioannis Galdadas, Shen Qu, Ana Sofia F Oliveira, Edgar Olehnovics, Andrew R Mack, Maria F Mojica, Pratul K Agarwal, Catherine L Tooke, Francesco Luigi Gervasio, James Spencer, Robert A Bonomo, Adrian J Mulholland, Shozeb Haider
Published 2021-03-01

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

by Daniel W. Watkins, Jonathan M. X. Jenkins, Katie J. Grayson, Nicola Wood, Jack W. Steventon, Kristian K. Le Vay, Matthew I. Goodwin, Anna S. Mullen, Henry J. Bailey, Matthew P. Crump, Fraser MacMillan, Adrian J. Mulholland, Gus Cameron, Richard B. Sessions, Stephen Mann, J. L. Ross Anderson
Published 2017-08-01