| Combined quantum mechanics/molecular mechanics (QM/MM) methods in computational enzymology MW van der Kamp, AJ Mulholland Biochemistry 52 (16), 2708-2728, 2013 | 667 | 2013 |
| Atomic description of an enzyme reaction dominated by proton tunneling L Masgrau, A Roujeinikova, LO Johannissen, P Hothi, J Basran, ... Science 312 (5771), 237-241, 2006 | 409 | 2006 |
| Free fatty acid binding pocket in the locked structure of SARS-CoV-2 spike protein C Toelzer, K Gupta, SKN Yadav, U Borucu, AD Davidson, ... Science 370 (6517), 725-730, 2020 | 402 | 2020 |
| High-accuracy computation of reaction barriers in enzymes F Claeyssens, JN Harvey, FR Manby, RA Mata, AJ Mulholland, ... ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH- 45 (41), 6856, 2006 | 345 | 2006 |
| On the temperature dependence of enzyme-catalyzed rates VL Arcus, EJ Prentice, JK Hobbs, AJ Mulholland, MW Van der Kamp, ... Biochemistry 55 (12), 1681-1688, 2016 | 312 | 2016 |
| Taking Ockham's razor to enzyme dynamics and catalysis DR Glowacki, JN Harvey, AJ Mulholland Nature chemistry 4 (3), 169-176, 2012 | 279 | 2012 |
| Modelling enzyme reaction mechanisms, specificity and catalysis AJ Mulholland Drug discovery today 10 (20), 1393-1402, 2005 | 230 | 2005 |
| A practical guide to modelling enzyme-catalysed reactions R Lonsdale, JN Harvey, AJ Mulholland Chemical Society Reviews 41 (8), 3025-3038, 2012 | 211 | 2012 |
| Insights into chorismate mutase catalysis from a combined QM/MM simulation of the enzyme reaction PD Lyne, AJ Mulholland, WG Richards Journal of the American Chemical Society 117 (45), 11345-11350, 1995 | 210 | 1995 |
| Does compound I vary significantly between isoforms of cytochrome P450? R Lonsdale, J Oláh, AJ Mulholland, JN Harvey Journal of the American Chemical Society 133 (39), 15464-15474, 2011 | 200 | 2011 |
| Electronic structure of compound I in human isoforms of cytochrome P450 from QM/MM modeling CM Bathelt, J Zurek, AJ Mulholland, JN Harvey Journal of the American Chemical Society 127 (37), 12900-12908, 2005 | 188 | 2005 |
| Inclusion of dispersion effects significantly improves accuracy of calculated reaction barriers for cytochrome P450 catalyzed reactions R Lonsdale, JN Harvey, AJ Mulholland The Journal of Physical Chemistry Letters 1 (21), 3232-3237, 2010 | 180 | 2010 |
| The catalytic mechanism of a natural Diels–Alderase revealed in molecular detail MJ Byrne, NR Lees, LC Han, MW Van Der Kamp, AJ Mulholland, ... Journal of the American Chemical Society 138 (19), 6095-6098, 2016 | 178 | 2016 |
| Mechanisms of antibiotic resistance: QM/MM modeling of the acylation reaction of a class A β-lactamase with benzylpenicillin JC Hermann, C Hensen, L Ridder, AJ Mulholland, HD Höltje Journal of the American Chemical Society 127 (12), 4454-4465, 2005 | 176 | 2005 |
| Biomolecular simulations: From dynamics and mechanisms to computational assays of biological activity DJ Huggins, PC Biggin, MA Dämgen, JW Essex, SA Harris, ... Wiley Interdisciplinary Reviews: Computational Molecular Science 9 (3), e1393, 2019 | 165 | 2019 |
| Insights into the mechanistic basis of plasmid-mediated colistin resistance from crystal structures of the catalytic domain of MCR-1 P Hinchliffe, QE Yang, E Portal, T Young, H Li, CL Tooke, MJ Carvalho, ... Scientific reports 7 (1), 39392, 2017 | 159 | 2017 |
| Sampling molecular conformations and dynamics in a multiuser virtual reality framework M O’Connor, HM Deeks, E Dawn, O Metatla, A Roudaut, M Sutton, ... Science advances 4 (6), eaat2731, 2018 | 158 | 2018 |
| Aromatic hydroxylation by cytochrome P450: model calculations of mechanism and substituent effects CM Bathelt, L Ridder, AJ Mulholland, JN Harvey Journal of the American Chemical Society 125 (49), 15004-15005, 2003 | 158 | 2003 |
| Multiscale methods in drug design bridge chemical and biological complexity in the search for cures RE Amaro, AJ Mulholland Nature Reviews Chemistry 2 (4), 0148, 2018 | 155 | 2018 |
| P450-catalyzed regio-and diastereoselective steroid hydroxylation: efficient directed evolution enabled by mutability landscaping CG Acevedo-Rocha, CG Gamble, R Lonsdale, A Li, N Nett, ... Acs Catalysis 8 (4), 3395-3410, 2018 | 150 | 2018 |
Marc van der KampAssociate Professor, University of BristolVerified email at bris.ac.uk
