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Adrian Mulholland
Adrian Mulholland
Professor of Chemistry, University of Bristol
Verified email at bristol.ac.uk - Homepage
Title
Cited by
Cited by
Year
Combined quantum mechanics/molecular mechanics (QM/MM) methods in computational enzymology
MW van der Kamp, AJ Mulholland
Biochemistry 52 (16), 2708-2728, 2013
5282013
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
3902006
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
3262006
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
2962020
Taking Ockham's razor to enzyme dynamics and catalysis
DR Glowacki, JN Harvey, AJ Mulholland
Nature chemistry 4 (3), 169-176, 2012
2562012
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
2272016
Modelling enzyme reaction mechanisms, specificity and catalysis
AJ Mulholland
Drug discovery today 10 (20), 1393-1402, 2005
2152005
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
1901995
Does compound I vary significantly between isoforms of cytochrome P450?
R Lonsdale, J Olßh, AJ Mulholland, JN Harvey
Journal of the American Chemical Society 133 (39), 15464-15474, 2011
1862011
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
1702005
A practical guide to modelling enzyme-catalysed reactions
R Lonsdale, JN Harvey, AJ Mulholland
Chemical Society Reviews 41 (8), 3025-3038, 2012
1692012
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 H÷ltje
Journal of the American Chemical Society 127 (12), 4454-4465, 2005
1642005
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
1622010
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
1432016
Iron-containing enzymes: Versatile catalysts of hydroxylation reactions in nature
S Shaik, GD Straganz, M Costas, P Comba, F Neese, P Siegbahn, ...
Royal Society of Chemistry, 2011
1422011
Ab initio QM/MM study of the citrate synthase mechanism. A low-barrier hydrogen bond is not involved
AJ Mulholland, PD Lyne, M Karplus
Journal of the American Chemical Society 122 (3), 534-535, 2000
1402000
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
1372003
Unraveling the role of protein dynamics in dihydrofolate reductase catalysis
LYP Luk, J Javier Ruiz-Pernia, WM Dawson, M Roca, EJ Loveridge, ...
Proceedings of the National Academy of Sciences 110 (41), 16344-16349, 2013
1362013
Computational enzymology
R Lonsdale, KE Ranaghan, AJ Mulholland
Chemical communications 46 (14), 2354-2372, 2010
1302010
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
1252018
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