Chemical accuracy in QM/MM calculations on enzyme-catalysed reactions

por Mulholland, Adrian J
Publicado 2007

Does Compound I Vary Significantly between Isoforms of Cytochrome P450?

por Lonsdale, Richard, Oláh, Julianna, Mulholland, Adrian J., Harvey, Jeremy N.
Publicado 2011

Determinants of Reactivity and Selectivity in Soluble Epoxide Hydrolase from Quantum Mechanics/Molecular Mechanics Modeling

por Lonsdale, Richard, Hoyle, Simon, Grey, Daniel T., Ridder, Lars, Mulholland, Adrian J.
Publicado 2012

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

por Lonsdale, Richard, Rouse, Sarah L., Sansom, Mark S. P., Mulholland, Adrian J.
Publicado 2014

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

por Kiani, Yusra Sajid, Ranaghan, Kara E., Jabeen, Ishrat, Mulholland, Adrian J.
Publicado 2019

Dynamical nonequilibrium molecular dynamics reveals the structural basis for allostery and signal propagation in biomolecular systems

por Oliveira, A. Sofia F., Ciccotti, Giovanni, Haider, Shozeb, Mulholland, Adrian J.
Publicado 2021

QM/MM simulations identify the determinants of catalytic activity differences between type II dehydroquinase enzymes

por Lence, Emilio, van der Kamp, Marc W., González-Bello, Concepción, Mulholland, Adrian J.
Publicado 2018

Mechanism of covalent binding of ibrutinib to Bruton's tyrosine kinase revealed by QM/MM calculations

por Voice, Angus T., Tresadern, Gary, Twidale, Rebecca M., van Vlijmen, Herman, Mulholland, Adrian J.
Publicado 2021

Generalized Born Implicit Solvent Models Do Not Reproduce Secondary Structures of De Novo Designed Glu/Lys Peptides

por Lang, Eric J. M., Baker, Emily G., Woolfson, Derek N., Mulholland, Adrian J.
Publicado 2022

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

por Woods, Christopher J., Malaisree, Maturos, Long, Ben, McIntosh-Smith, Simon, Mulholland, Adrian J.
Publicado 2013

Mechanistic Insights into the Reaction of Chlorination of Tryptophan Catalyzed by Tryptophan 7-Halogenase

por Karabencheva-Christova, Tatyana G., Torras, Juan, Mulholland, Adrian J., Lodola, Alessio, Christov, Christo Z.
Publicado 2017

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

por Ashraf, Sajda, Ranaghan, Kara E., Woods, Christopher J., Mulholland, Adrian J., Ul-Haq, Zaheer
Publicado 2021

Dynamical Nonequilibrium Molecular Dynamics Simulations Identify Allosteric Sites and Positions Associated with Drug Resistance in the SARS-CoV-2 Main Protease

por Chan, H. T. Henry, Oliveira, A. Sofia F., Schofield, Christopher J., Mulholland, Adrian J., Duarte, Fernanda
Publicado 2023

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

por Wells, Stephen A., van der Kamp, Marc W., McGeagh, John D., Mulholland, Adrian J.
Publicado 2015

Enhanced sampling molecular dynamics simulations correctly predict the diverse activities of a series of stiff-stilbene G-quadruplex DNA ligands

por O'Hagan, Michael P., Haldar, Susanta, Morales, Juan C., Mulholland, Adrian J., Galan, M. Carmen
Publicado 2020

A Functional Interaction Between Y674-R685 Region of the SARS-CoV-2 Spike Protein and the Human α7 Nicotinic Receptor

por Chrestia, Juan Facundo, Oliveira, Ana Sofia, Mulholland, Adrian J., Gallagher, Timothy, Bermúdez, Isabel, Bouzat, Cecilia
Publicado 2022

IMPRESSION – prediction of NMR parameters for 3-dimensional chemical structures using machine learning with near quantum chemical accuracy

por Gerrard, Will, Bratholm, Lars A., Packer, Martin J., Mulholland, Adrian J., Glowacki, David R., Butts, Craig P.
Publicado 2019

Natural variants modify Klebsiella pneumoniae carbapenemase (KPC) acyl–enzyme conformational dynamics to extend antibiotic resistance

por Tooke, Catherine L., Hinchliffe, Philip, Bonomo, Robert A., Schofield, Christopher J., Mulholland, Adrian J., Spencer, James
Publicado 2020

SARS-CoV-2 spike variants differ in their allosteric responses to linoleic acid

por Oliveira, A Sofia F, Shoemark, Deborah K, Davidson, Andrew D, Berger, Imre, Schaffitzel, Christiane, Mulholland, Adrian J
Publicado 2023

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

por Ainsley, Jon, Mulholland, Adrian J., Black, Gary W., Sparagano, Olivier, Christov, Christo Z., Karabencheva-Christova, Tatyana G.
Publicado 2018