Adrian Mulholland

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Marc van der KampAssociate Professor, University of BristolVerifisert e-postadresse på bris.ac.uk
Jeremy HarveyKU LeuvenVerifisert e-postadresse på kuleuven.be
Richard LonsdaleGlaxoSmithKlineVerifisert e-postadresse på gsk.com
Ana Sofia Fernandes OliveiraSchool of Biochemistry & Center for Computational Chemistry, University of Bristol, UKVerifisert e-postadresse på bristol.ac.uk
Christopher WoodsUniversity of BristolVerifisert e-postadresse på bristol.ac.uk
david glowackiInvestigador Dinstinguido, CiTIUSVerifisert e-postadresse på usc.es
Alessio LodolaAssociate Professor of Medicinal Chemistry, University of ParmaVerifisert e-postadresse på unipr.it
Fred ManbyIambic TherapeuticsVerifisert e-postadresse på iambic.ai
Nigel ScruttonProfessor of Enzymology, Manchester Institute of Biotechnology (MIB) and School of ChemistryVerifisert e-postadresse på manchester.ac.uk
Marco MorUniversity of Parma, Università degli Studi di ParmaVerifisert e-postadresse på unipr.it
Christiane SchaffitzelProfessor of Biochemistry, Bristol UniversityVerifisert e-postadresse på bristol.ac.uk
Philip HinchliffeUniversity of BristolVerifisert e-postadresse på bristol.ac.uk
Imre BergerDirector Max Planck Bristol Centre; FMedSci; Professor of Biochemistry and ChemistryVerifisert e-postadresse på bristol.ac.uk
Hans Adrian BunzelETH ZurichVerifisert e-postadresse på bsse.ethz.ch
Vickery ArcusProfessor of Biological Sciences, University of WaikatoVerifisert e-postadresse på waikato.ac.nz
Supa hannongbuaProfessor of Chemistry, Faculty of Science, Kasetsart UniversityVerifisert e-postadresse på ku.ac.th
W.A. Sokalskiprof. chemii Politechnika WroclawskaVerifisert e-postadresse på pwr.edu.pl
Catherine L. TookeUniversity of BathVerifisert e-postadresse på bristol.ac.uk
J. L. Ross AndersonProfessor of Biological ChemistryVerifisert e-postadresse på bristol.ac.uk
Linus JohannissenUniversity of ManchesterVerifisert e-postadresse på manchester.ac.uk

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Adrian Mulholland

Professor of Chemistry, University of Bristol

Verifisert e-postadresse på bristol.ac.uk - Startside

Enzyme catalysis protein dynamics computational chemistry


Tittel Sorter etter sitater Sorter etter år Sorter etter tittel	Sitert av Sitert av	År
Combined quantum mechanics/molecular mechanics (QM/MM) methods in computational enzymology MW Van Der Kamp, AJ Mulholland Biochemistry 52 (16), 2708-2728, 2013	663	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	411	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	404	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	347	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	285	2012
Modelling enzyme reaction mechanisms, specificity and catalysis AJ Mulholland Drug discovery today 10 (20), 1393-1402, 2005	236	2005
A practical guide to modelling enzyme-catalysed reactions R Lonsdale, JN Harvey, AJ Mulholland Chemical Society Reviews 41 (8), 3025-3038, 2012	214	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	206	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	202	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	190	2005
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
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	178	2010
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	171	2019
Iron-containing enzymes: Versatile catalysts of hydroxylation reactions in nature S Shaik, AW Munro, S Sen, C Mowat, W Nam, E Derat, T Bugg, ... Royal Society of Chemistry, 2011	167	2011
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
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	157	2018
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	154	2018
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	154	2017

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