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

by Mulholland, Adrian J
Published 2007

Does Compound I Vary Significantly between Isoforms of Cytochrome P450?

by Lonsdale, Richard, Oláh, Julianna, Mulholland, Adrian J., Harvey, Jeremy N.
Published 2011

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

by Lonsdale, Richard, Hoyle, Simon, Grey, Daniel T., Ridder, Lars, Mulholland, Adrian J.
Published 2012

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

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

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

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

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

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

Quantum Mechanics/Molecular Mechanics Modeling of Regioselectivity of Drug Metabolism in Cytochrome P450 2C9

by Lonsdale, Richard, Houghton, Kerensa T., Żurek, Jolanta, Bathelt, Christine M., Foloppe, Nicolas, de Groot, Marcel J., Harvey, Jeremy N., Mulholland, Adrian J.
Published 2013

In pursuit of an accurate spatial and temporal model of biomolecules at the atomistic level: a perspective on computer simulation

by Gray, Alan, Harlen, Oliver G., Harris, Sarah A., Khalid, Syma, Leung, Yuk Ming, Lonsdale, Richard, Mulholland, Adrian J., Pearson, Arwen R., Read, Daniel J., Richardson, Robin A.
Published 2015

Reaction Mechanism of N-Acetylneuraminic Acid Lyase Revealed by a Combination of Crystallography, QM/MM Simulation, and Mutagenesis

by Daniels, Adam D., Campeotto, Ivan, van der Kamp, Marc W., Bolt, Amanda H., Trinh, Chi H., Phillips, Simon E. V., Pearson, Arwen R., Nelson, Adam, Mulholland, Adrian J., Berry, Alan
Published 2014