M. W. van der Kamp & A.J. Mulholland "Combined quantum mechanics/molecular mechanics (QM/MM) methods in computational enzymology", Biochem. (2013) 52, 2708-2728. DOI

R. Lonsdale, J.N. Harvey & A.J. Mulholland "A practical guide to enzyme-catalysed reactions", Chem. Soc. Rev. (2012) 41, 3025-3038. DOI

F. Claeyssens, K.E. Ranaghan, F.R. Manby, J.N. Harvey & A.J. Mulholland, 'Multiple high-level QM/MM reaction paths demonstrate transition-state stabilization in chorismate mutase: correlation of barrier height with transition-state stabilization'. Chem. Commun. 5068-5070 (2005). DOI

F. Claeyssens, K.E. Ranaghan, N. Lawan, S.J. Macrae, F.R. Manby, J.N. Harvey, A.J. Mulholland. 'Analysis of chorismate mutase catalysis by QM/MM modelling of enzyme-catalysed and uncatalysed reactions.' Org. Biomol. Chem., (2011) 9, 1578-90. DOI

K.E. Ranaghan, L. Ridder, B. Szefczyk, W.A. Sokalski, J.C. Hermann & A.J. Mulholland 'Insights into enzyme catalysis from QM/MM modelling: transition state stabilization in chorismate mutase', Mol. Phys. (2003) 101, 2695-2714

K.E. Ranaghan, L. Ridder, B. Szefczyk, W.A. Sokalski, J.C. Hermann, and A.J. Mulholland 'Transition state stabilization and substrate strain in enzyme catalysis: ab initio QM/MM modelling of the chorismate mutase reaction' Organic and Biomolecular Chemistry (2004) 2, 968-980

K.E. Ranaghan & A.J. Mulholland 'Conformational effects in enzyme c atalysis: QM/MM free energy calculation of the 'NAC' contribution in chorismate mutase' Chem. Commun. (2004) 10, 1238-1239.