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Lever, G, Cole, DJ, Lonsdale, R, Ranaghan, KE, Wales, DJ, Mulholland, AJ, Skylaris, CK & Payne, MC, 2014, ‘Large-scale density functional theory transition state searching in enzymes’. Journal of Physical Chemistry Letters, vol 5., pp. 3614-3619 Lawan, N, Ranaghan, KE, Manby, FR & Mulholland, AJ, 2014, ‘Comparison of DFT and ab initio QM/MM methods for modelling reaction in chorismate synthase’. Chemical Physics Letters, vol 608., pp. 380-385 Ranaghan, KE, Hung, JE, Bartlett, GJ, Mooibroek, TJ, Harvey, JN, Woolfson, DN, Donk, WAvd & Mulholland, AJ, 2014, ‘A catalytic role for methionine revealed by a combination of computation and experiments on phosphite dehydrogenase’. Chemical Science, vol 5., pp. 2191-2199 Claeyssens, F, Ranaghan, KE, Lawan, N, Macrae, SJ, Manby, FR, Harvey, JN & Mulholland, AJ, 2011, ‘Analysis of chorismate mutase catalysis by QM/MM modelling of enzyme-catalysed and uncatalysed reactions’. Organic and Biomolecular Chemistry, vol 9., pp. 1578-1590 McGeagh, JD, Ranaghan, KE & Mulholland, AJ, 2011, ‘Protein dynamics and enzyme catalysis: insights from simulations’. Biochimica et Biophysica Acta (BBA) - Protein Structure and Molecular Enzymology , vol 1814., pp. 1077-92 Ranaghan, KE & Mulholland, AJ, 2010, ‘Computer simulations of quantum tunnelling in enzyme-catalysed hydrogen transfer reactions’. Interdisciplinary sciences, computational life sciences, vol 2., pp. 78-97 Ren, Q, Ranaghan, K, Mulholland, A, Harvey, J, Manby, F & Balint-Kurti, G, 2010, ‘Optimal control design of Laser Pulses for mode Specific vibrational Excitation in an enzyme-substrate complex’. Chem. Phys. Letts, vol 491., pp. 230 - 236 Kittusamy, S, Mujika, J, Ranaghan, K, Manby, F, Mulholland, A & Harvey, J, 2008, ‘Analysis of polarization in QM/MM modelling of biologically relevant hydrogen bonds’. Journal of the Royal Society Interface, vol 5., pp. S207 - S216 Masgrau, L, Ranaghan, K, Scrutton, N, Mulholland, A & Sutcliffe, M, 2007, ‘Tunneling and classical paths for proton transfer in an enzyme reaction dominated by tunneling: oxidation of tryptamine by aromatic amine dehydrogenase’. Journal of Physical Chemistry, B, vol 111 (11)., pp. 3032 - 3047 Claeyssens, F, Harvey, J, Manby, F, Mata, R, Mulholland, A, Ranaghan, K, Schuetz, M, Thiel, S, Thiel, W & Werner, H-J, 2006, ‘High-accuracy computation of reaction barriers in enzymes’. Angewandte Chemie, International Edition, vol 45 (41)., pp. 6856 - 6859 Masgrau, L, Roujeinikova, A, Johannissen, L, Hothi, P, Basran, J, Ranaghan, K, Mulholland, A, Sutcliffe, M, Scrutton, N & Leys, D, 2006, ‘Atomic description of an enzyme reaction dominated by proton tunneling’. Science, vol 312 (5771)., pp. 237 - 241 Sutcliffe, M, Masgrau, L, Roujeinikova, A, Johannissen, L, Hothi, P, Basran, J, Ranaghan, K, Mulholland, A, Leys, D & Scrutton, N, 2006, ‘Hydrogen tunnelling in enzyme-catalysed H-transfer reactions: flavoprotein and quinoprotein systems’. Philosophical Transactions of the Royal Society B: Biological Sciences, vol 361., pp. 1375 - 1386