Professor Adrian Mulholland

Summary

http://www.chm.bris.ac.uk/pt/ajm/Site/Home.html

Expertise

Most biochemical reactions depend on enzyme catalysis, and understanding how enzymes 'work' at the molecular level is a fundamental problem. Enzymes are remarkably efficient and specific catalysts, but despite intensive experimental investigations, the detailed origins of their rate accelerations remain unclear. This question is of crucial importance in Biology, and also for the development of protein catalysts for practical applications. Better understanding is vital for analysing the activities of mutant or designed proteins, and for the design of inhibitors as pharmaceutical lead compounds in drug design. It also promises to contribute in predcitions of drug metabolism.

Memberships

Organisations

School of Chemistry

Other sites

• Chemistry

Links

• Home page

Recent 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.

View complete publications list in the University of Bristol publications system