Professor Adrian Mulholland

Latest publications

• Limb, MAL, Rio, RSD, Grant, IM & Mulholland, A, 2019, ‘Quantum Mechanics/Molecular Mechanics Simulations Show Saccharide Distortion is Required for Reaction in Hen Egg-White Lysozyme’. Chemistry - A European Journal, vol 25., pp. 764-768
• Oliveira, ASF, Shoemark, DK, Campello, HR, Wonnacott, S, Gallagher, T, Sessions, RB & Mulholland, AJ, 2019, ‘Identification of the Initial Steps in Signal Transduction in the α4β2 Nicotinic Receptor: Insights from Equilibrium and Nonequilibrium Simulations’. Structure, vol 27., pp. 1171-1183.e3
• O'Connor, MB, Bennie, SJ, Deeks, HM, Jamieson-Binnie, A, Jones, AJ, Shannon, RJ, Walters, R, Mitchell, TJ, Mulholland, AJ & Glowacki, DR, 2019, ‘Interactive molecular dynamics in virtual reality from quantum chemistry to drug binding: An open-source multi-person framework’. Journal of Chemical Physics, vol 150.
• Bunzel, A, Kries, H, Marchetti, L, Zeymer, C, Mittl, PRE, Mulholland, A & Hilvert, D, 2019, ‘Emergence of a Negative Activation Heat Capacity during Evolution of a Designed Enzyme’. Journal of the American Chemical Society, vol 141., pp. 11745-11748
• Bennie, S, Deeks, H, Glowacki, D, O'Connor, M, Mulholland, A & Ranaghan, K, 2019, ‘Teaching Enzyme Catalysis Using Interactive Molecular Dynamics in Virtual Reality’. Journal of Chemical Education.
• O'Hagan, M, Haldar, S, Duchi, M, Oliver, TAA, Mulholland, A, Morales, JC & Galan, C, 2019, ‘A Photoresponsive Stiff-Stilbene Ligand Fuels the Reversible Unfolding of G-Quadruplex DNA’. Angewandte Chemie - International Edition, vol 58., pp. 4334-4338
• Kamsri, P, Punkvang, A, Hannongbua, S, Suttisintong, K, Kittakoop, P, Spencer, J, Mulholland, AJ & Pungpo, P, 2019, ‘In silico study directed towards identification of the key structural features of GyrB inhibitors targeting MTB DNA gyrase: HQSAR, CoMSIA and molecular dynamics simulations’. SAR and QSAR in Environmental Research, vol 30., pp. 775-800
• Hirvonen, V, Hammond, K, Chudyk, E, Limb, M, Spencer, J, Mulholland, A & Kamp, MVd, 2019, ‘An Efficient Computational Assay for β-Lactam Antibiotic Breakdown by Class A β-Lactamases’. Journal of Chemical Information and Modeling, vol 59., pp. 3365-3369
• Raza, S, Ranaghan, K, Kamp, MVd, Woods, C, Mulholland, A & Azam, SS, 2019, ‘Visualizing protein–ligand binding with chemical energy-wise decomposition (CHEWD): application to ligand binding in the kallikrein-8 S1 Site’. Journal of Computer-Aided Molecular Design, vol 33., pp. 461-475
• Kiani, YS, Ranaghan, KE, Jabeen, I & Mulholland, AJ, 2019, ‘Molecular dynamics simulation framework to probe the binding hypothesis of CYP3A4 inhibitors’. International Journal of Molecular Sciences, vol 20.