Dynamical nonequilibrium molecular dynamics simulations identify allosteric sites and positions associated with drug resistance in the SARS-CoV-2 main protease by Chan, HTH, Oliveira, ASF, Schofield, CJ, Mulholland, AJ, Duarte, F

Natural variants modify Klebsiella pneumoniae carbapenemase (KPC) acyl-enzyme conformational dynamics to extend antibiotic resistance. by Tooke, CL, Hinchliffe, P, Bonomo, RA, Schofield, CJ, Mulholland, AJ, Spencer, J

Tautomer-specific deacylation and Ω-loop flexibility explain the carbapenem-hydrolyzing broad-spectrum activity of the KPC-2 β-lactamase by Tooke, CL, Hinchliffe, P, Beer, M, Zinovjev, K, Colenso, CK, Schofield, CJ, Mulholland, AJ, Spencer, J

Biomolecular simulations: From dynamics and mechanisms to computational assays of biological activity by Huggins, DJ, Biggin, PC, Dämgen, MA, Essex, JW, Harris, SA, Henchman, RH, Khalid, S, Kuzmanic, A, Laughton, CA, Michel, J, Mulholland, AJ, Rosta, E, Sansom, MSP, Van Der Kamp, MW

Discovery of SARS-CoV-2 Mpro peptide inhibitors from modelling substrate and ligand binding by Chan, HTH, Moesser, MA, Walters, RK, Malla, TR, Twidale, RM, John, T, Deeks, HM, Johnston-Wood, T, Mikhailov, V, Sessions, RB, Dawson, W, Saleh, E, Lukacik, P, Strain-Damerell, C, Owen, CD, Nakajima, T, Swiderek, K, Lodola, A, Moliner, V, Glowacki, DR, Spencer, J, Walsh, MAA, Schofield, CJ, Genovese, L, Shoemark, DK, Mulholland, AJ, Duarte, F, Morris, GM