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K. Ranaghan · SciRah

Researcher profile · Semantic Scholar

K. Ranaghan

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K. Ranaghan — researcher profile on SciRah

h-index: 26
Works: 45
Citations: 2,263

Most-cited papers

Atomic Description of an Enzyme Reaction Dominated by Proton Tunneling
Laura Masgrau, A. Roujeinikova, L. Johannissen, P. Hothi +6 more
2006Science300 citations
Semantic Scholar
High-accuracy computation of reaction barriers in enzymes.
F. Claeyssens, J. Harvey, F. Manby, R. Mata +6 more
2006Angewandte Chemie247 citations
Semantic Scholar
Teaching Enzyme Catalysis Using Interactive Molecular Dynamics in Virtual Reality
Simon J. Bennie, K. Ranaghan, Helen M. Deeks, Heather Goldsmith +3 more
2019Journal of Chemical Education133 citations Open access
Semantic Scholar
Investigations of enzyme-catalysed reactions with combined quantum mechanics/molecular mechanics (QM/MM) methods
K. Ranaghan, A. Mulholland
2010104 citations
Semantic Scholar
Differential transition-state stabilization in enzyme catalysis: quantum chemical analysis of interactions in the chorismate mutase reaction and prediction of the optimal catalytic field.
Borys Szefczyk, A. Mulholland, K. Ranaghan, W. Sokalski
2004Journal of the American Chemical Society96 citations
Semantic Scholar
Towards a peptide-based vaccine against Shigella sonnei: A subtractive reverse vaccinology based approach.
Shehneela Baseer, Sajjad Ahmad, K. Ranaghan, S. S. Azam
2017Biologicals (Print)95 citations Open access
Semantic Scholar
Protein dynamics and enzyme catalysis: insights from simulations.
J. McGeagh, K. Ranaghan, A. Mulholland
2011Biochimica et Biophysica Acta90 citations
Semantic Scholar
Transition state stabilization and substrate strain in enzyme catalysis: ab initio QM/MM modelling of the chorismate mutase reaction.
K. Ranaghan, L. Ridder, Borys Szefczyk, W. Sokalski +2 more
2004Organic and biomolecular chemistry88 citations
Semantic Scholar
Multiple high-level QM/MM reaction paths demonstrate transition-state stabilization in chorismate mutase: correlation of barrier height with transition-state stabilization.
F. Claeyssens, K. Ranaghan, F. Manby, J. Harvey +1 more
2005Chemical Communications76 citations
Semantic Scholar
Structural Basis of Catalysis in the Bacterial Monoterpene Synthases Linalool Synthase and 1,8-Cineole Synthase
V. Karuppiah, K. Ranaghan, Nicole G. H. Leferink, L. Johannissen +11 more
2017ACS Catalysis69 citations Open access
Semantic Scholar
Analysis of chorismate mutase catalysis by QM/MM modelling of enzyme-catalysed and uncatalysed reactions.
F. Claeyssens, K. Ranaghan, Narin Lawan, Stephen J Macrae +3 more
2011Organic and biomolecular chemistry68 citations
Semantic Scholar
Insights into enzyme catalysis from QM/MM modelling: transition state stabilization in chorismate mutase
K. Ranaghan, L. Ridder, Borys Szefczyk, W. Sokalski +2 more
200368 citations
Semantic Scholar
Combating tigecycline resistant Acinetobacter baumannii: A leap forward towards multi‐epitope based vaccine discovery
Sajjad Ahmad, K. Ranaghan, S. S. Azam
2019European Journal of Pharmaceutical Sciences67 citations Open access
Semantic Scholar
L718Q mutant EGFR escapes covalent inhibition by stabilizing a non-reactive conformation of the lung cancer drug osimertinib
Donatella Callegari, K. Ranaghan, Christopher J. Woods, R. Minari +4 more
2018Chemical Science63 citations Open access
Semantic Scholar
Hydrogen tunnelling in enzyme-catalysed H-transfer reactions: flavoprotein and quinoprotein systems
M. Sutcliffe, Laura Masgrau, A. Roujeinikova, L. Johannissen +6 more
2006Philosophical Transactions of the Royal Society B: Biological Sciences63 citations Open access
Semantic Scholar
Computational enzymology.
R. Lonsdale, K. Ranaghan, A. Mulholland
2010Chemical Communications57 citations
Semantic Scholar
Conformational effects in enzyme catalysis: QM/MM free energy calculation of the 'NAC' contribution in chorismate mutase.
K. Ranaghan, A. Mulholland
2004Chemical Communications57 citations
Semantic Scholar
Large-Scale Density Functional Theory Transition State Searching in Enzymes.
Greg Lever, Daniel J. Cole, R. Lonsdale, K. Ranaghan +4 more
2014Journal of Physical Chemistry Letters55 citations Open access
Semantic Scholar
Analysis of polarization in QM/MM modelling of biologically relevant hydrogen bonds
K. Senthilkumar, J. Mujika, K. Ranaghan, F. Manby +2 more
2008Journal of the Royal Society Interface52 citations Open access
Semantic Scholar
Tunneling and classical paths for proton transfer in an enzyme reaction dominated by tunneling: oxidation of tryptamine by aromatic amine dehydrogenase.
Laura Masgrau, K. Ranaghan, N. Scrutton, A. Mulholland +1 more
2007Journal of Physical Chemistry B48 citations
Semantic Scholar
Experiment and Simulation Reveal How Mutations in Functional Plasticity Regions Guide Plant Monoterpene Synthase Product Outcome
Nicole G. H. Leferink, K. Ranaghan, V. Karuppiah, A. Currin +3 more
2018ACS Catalysis41 citations Open access
Semantic Scholar
Immuno-informatics driven proteome-wide investigation revealed novel peptide-based vaccine targets against emerging multiple drug resistant Providencia stuartii.
Yelda Asad, Sajjad Ahmad, T. Rungrotmongkol, K. Ranaghan +1 more
2018Journal of Molecular Graphics and Modelling37 citations Open access
Semantic Scholar
Projector-Based Embedding Eliminates Density Functional Dependence for QM/MM Calculations of Reactions in Enzymes and Solution
K. Ranaghan, D. Shchepanovska, Simon J. Bennie, Narin Lawan +4 more
2019Journal of Chemical Information and Modeling33 citations Open access
Semantic Scholar
Analysis of classical and quantum paths for deprotonation of methylamine by methylamine dehydrogenase.
K. Ranaghan, Laura Masgrau, N. Scrutton, M. Sutcliffe +1 more
2007ChemPhysChem33 citations
Semantic Scholar
Understanding Complex Mechanisms of Enzyme Reactivity: The Case of Limonene-1,2-Epoxide Hydrolases
S. Rinaldi, M. W. van der Kamp, K. Ranaghan, A. Mulholland +1 more
201829 citations Open access
Semantic Scholar
Molecular Dynamics Simulation Framework to Probe the Binding Hypothesis of CYP3A4 Inhibitors
Yusra Sajid Kiani, K. Ranaghan, Ishrat Jabeen, A. Mulholland
2019International Journal of Molecular Sciences26 citations Open access
Semantic Scholar
A catalytic role for methionine revealed by a combination of computation and experiments on phosphite dehydrogenase
K. Ranaghan, J. E. Hung, Gail J. Bartlett, T. J. Mooibroek +4 more
201425 citations Open access
Semantic Scholar
Ab Initio QM/MM Modeling of the Rate-Limiting Proton Transfer Step in the Deamination of Tryptamine by Aromatic Amine Dehydrogenase.
K. Ranaghan, W. Morris, Laura Masgrau, K. Senthilkumar +5 more
2017Journal of Physical Chemistry B22 citations Open access
Semantic Scholar
Comparison of DFT and ab initio QM/MM methods for modelling reaction in chorismate synthase
Narin Lawan, K. Ranaghan, F. Manby, A. Mulholland
2014Chemical Physics Letters21 citations Open access
Semantic Scholar
Visualizing protein–ligand binding with chemical energy-wise decomposition (CHEWD): application to ligand binding in the kallikrein-8 S1 Site
Saad Raza, K. Ranaghan, M. W. van der Kamp, Christopher J. Woods +2 more
2019Journal of Computer-Aided Molecular Design19 citations Open access
Semantic Scholar
A robust and stereocomplementary panel of ene-reductase variants for gram-scale asymmetric hydrogenation
N. Nett, S. Duewel, Luca Schmermund, Gerrit E. Benary +4 more
202118 citations
Semantic Scholar
Taming the Reactivity of Monoterpene Synthases To Guide Regioselective Product Hydroxylation
Nicole G. H. Leferink, K. Ranaghan, Jaime Battye, L. Johannissen +4 more
2019ChemBioChem15 citations Open access
Semantic Scholar
Computer simulations of quantum tunnelling in enzyme-catalysed hydrogen transfer reactions
K. Ranaghan, A. Mulholland
2010Interdisciplinary Sciences Computational Life Sciences14 citations
Semantic Scholar
Exploration of the structural requirements of Aurora Kinase B inhibitors by a combined QSAR, modelling and molecular simulation approach
Sajda Ashraf, K. Ranaghan, Christopher J. Woods, A. Mulholland +1 more
2021Scientific Reports13 citations Open access
Semantic Scholar
Electronic structure benchmark calculations of CO2 fixing elementary chemical steps in RuBisCO using the projector‐based embedding approach
Oscar A. Douglas-Gallardo, I. Shepherd, Simon J. Bennie, K. Ranaghan +2 more
2020Journal of Computational Chemistry8 citations Open access
Semantic Scholar
Teaching Enzyme Catalysis Using an Open Source Framework for Interactive Molecular Dynamics in Virtual Reality
Simon J. Bennie, K. Ranaghan, Helen M. Deeks, Heather Goldsmith +3 more
20197 citations Open access
Semantic Scholar
Chapter 11:QM/MM Methods for Simulating Enzyme Reactions
K. Ranaghan, A. Mulholland
20166 citations
Semantic Scholar
Optimal control design of laser pulses for mode specific vibrational excitation in an enzyme–substrate complex
Qing-Hua Ren, K. Ranaghan, A. Mulholland, J. Harvey +2 more
20103 citations
Semantic Scholar
Simulation Reveal How Mutations in Functional Plasticity Regions Guide
Nicole G. H. Leferink, K. Ranaghan, V. Karuppiah, A. Currin +4 more
20180 citations
Semantic Scholar
Towards a peptide-based vaccine against Shigella sonnei: a subtractive reverse vaccinology based approach Author list
Shehneela Baseer, Sajjad Ahmad, K. Ranaghan, S. S. Azam
20170 citations
Semantic Scholar
Crystal structure of the carbinolamine intermediate in the reductive half-reaction of aromatic amine dehydrogenase (AADH) with tryptamine. Monoclinic form
Laura Masgrau, A. Roujeinikova, L. Johannissen, P. Hothi +6 more
20060 citations
Semantic Scholar
Erratum
A. Roujeinikova, L. Johannissen, P. Hothi, J. Basran +4 more
20060 citations
Semantic Scholar
Crystal structure of the Schiff base intermediate in the reductive half-reaction of aromatic amine dehydrogenase (AADH) with tryptamine. Monoclinic form
Laura Masgrau, A. Roujeinikova, L. Johannissen, P. Hothi +6 more
20060 citations
Semantic Scholar
Crystal structure of the phenylhydrazine adduct of aromatic amine dehydrogenase from Alcaligenes faecalis
Laura Masgrau, A. Roujeinikova, L. Johannissen, P. Hothi +6 more
20060 citations
Semantic Scholar
CRYSTAL STRUCTURE OF DITHIONITE-REDUCED AROMATIC AMINE DEHYDROGENASE (AADH) FROM ALCALIGENES FAECALIS IN COMPLEX WITH TRYPTAMINE
Laura Masgrau, A. Roujeinikova, L. Johannissen, P. Hothi +6 more
20060 citations
Semantic Scholar

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