Kara E.Ranaghan
Kara E.Ranaghan
Verified email at bristol.ac.uk
TitleCited byYear
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
3162006
High‐accuracy computation of reaction barriers in enzymes
F Claeyssens, JN Harvey, FR Manby, RA Mata, AJ Mulholland, ...
Angewandte Chemie International Edition 45 (41), 6856-6859, 2006
2792006
Investigations of enzyme-catalysed reactions with combined quantum mechanics/molecular mechanics (QM/MM) methods
KE Ranaghan, AJ Mulholland
International Reviews in Physical Chemistry 29 (1), 65-133, 2010
1052010
Transition state stabilization and substrate strain in enzyme catalysis: ab initio QM/MM modelling of the chorismate mutase reaction
KE Ranaghan, L Ridder, B Szefczyk, WA Sokalski, JC Hermann, ...
Organic & biomolecular chemistry 2 (7), 968-980, 2004
1052004
Computational enzymology
R Lonsdale, KE Ranaghan, AJ Mulholland
Chemical communications 46 (14), 2354-2372, 2010
1042010
Differential transition-state stabilization in enzyme catalysis: quantum chemical analysis of interactions in the chorismate mutase reaction and prediction of the optimal …
B Szefczyk, AJ Mulholland, KE Ranaghan, WA Sokalski
Journal of the American Chemical Society 126 (49), 16148-16159, 2004
942004
Hydrogen tunnelling in enzyme-catalysed H-transfer reactions: flavoprotein and quinoprotein systems
MJ Sutcliffe, L Masgrau, A Roujeinikova, LO Johannissen, P Hothi, ...
Philosophical Transactions of the Royal Society B: Biological Sciences 361 …, 2006
792006
Protein dynamics and enzyme catalysis: insights from simulations
JD McGeagh, KE Ranaghan, AJ Mulholland
Biochimica et Biophysica Acta (BBA)-Proteins and Proteomics 1814 (8), 1077-1092, 2011
752011
Insights into enzyme catalysis from QM/MM modelling: transition state stabilization in chorismate mutase
KE Ranaghan, L Ridder, B Szefczyk, WA Sokalski, JC Hermann, ...
Molecular Physics 101 (17), 2695-2714, 2003
722003
Multiple high-level QM/MM reaction paths demonstrate transition-state stabilization in chorismate mutase: correlation of barrier height with transition-state stabilization
F Claeyssens, KE Ranaghan, FR Manby, JN Harvey, AJ Mulholland
Chemical Communications, 5068-5070, 2005
612005
Conformational effects in enzyme catalysis: QM/MM free energy calculation of the ‘NAC’contribution in chorismate mutase
KE Ranaghan, AJ Mulholland
Chemical Communications, 1238-1239, 2004
532004
Analysis of chorismate mutase catalysis by QM/MM modelling of enzyme-catalysed and uncatalysed reactions
F Claeyssens, KE Ranaghan, N Lawan, SJ Macrae, FR Manby, ...
Organic & biomolecular chemistry 9 (5), 1578-1590, 2011
522011
Tunneling and classical paths for proton transfer in an enzyme reaction dominated by tunneling: oxidation of tryptamine by aromatic amine dehydrogenase
L Masgrau, KE Ranaghan, NS Scrutton, AJ Mulholland, MJ Sutcliffe
The Journal of Physical Chemistry B 111 (11), 3032-3047, 2007
512007
Analysis of polarization in QM/MM modelling of biologically relevant hydrogen bonds
K Senthilkumar, JI Mujika, KE Ranaghan, FR Manby, AJ Mulholland, ...
Journal of the Royal Society Interface 5 (suppl_3), 207-216, 2008
472008
Analysis of classical and quantum paths for deprotonation of methylamine by methylamine dehydrogenase
KE Ranaghan, L Masgrau, NS Scrutton, MJ Sutcliffe, AJ Mulholland
ChemPhysChem 8 (12), 1816-1835, 2007
392007
Large-scale density functional theory transition state searching in enzymes
G Lever, DJ Cole, R Lonsdale, KE Ranaghan, DJ Wales, AJ Mulholland, ...
The journal of physical chemistry letters 5 (21), 3614-3619, 2014
352014
A catalytic role for methionine revealed by a combination of computation and experiments on phosphite dehydrogenase
KE Ranaghan, JE Hung, GJ Bartlett, TJ Mooibroek, JN Harvey, ...
Chemical Science 5 (6), 2191-2199, 2014
192014
Computer simulations of quantum tunnelling in enzyme-catalysed hydrogen transfer reactions
KE Ranaghan, AJ Mulholland
Interdisciplinary Sciences: Computational Life Sciences 2 (1), 78-97, 2010
182010
L718Q mutant EGFR escapes covalent inhibition by stabilizing a non-reactive conformation of the lung cancer drug osimertinib
D Callegari, KE Ranaghan, CJ Woods, R Minari, M Tiseo, M Mor, ...
Chemical science 9 (10), 2740-2749, 2018
162018
Towards a peptide-based vaccine against Shigella sonnei: A subtractive reverse vaccinology based approach
S Baseer, S Ahmad, KE Ranaghan, SS Azam
Biologicals 50, 87-99, 2017
132017
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Articles 1–20