QM/MM Simulations Reveal the Determinants of Carbapenemase Activity in Class A β-Lactamases.

"ligand parameter files are available at https://figshare com/articles/dataset/carbepenem_acyl-enzyme_parameters_for_beta-lactamase_simulations_meropenem/8158097 ."

"The authors declare no competing financial interest."

"A.J.M. and E.C. thank the U.K. Engineering and Physical Science Research Council (EPSRC; grant nos. EP/G007705/1 and EP/M022609/1) for support. M.A.L.L. thanks EPSRC and the Society of Chemical Industry (SCI) for support for a PhD studentship. This work is part of a project that has received funding from the European Research Council under the European Horizon 2020 research and innovation programme (PREDACTED Advanced Grant Agreement no. 101021207) to A.J.M. and J.S. M.W.v.d.K. thanks the U.K. Biotechnology and Biological Sciences Research Council (BBSRC) for funding (BB/M026280/1). J.S. thanks the U.K. Medical Research Council (MRC; U.K.-Canada Team Grant G1100135) for the support. A.J.M. and J.S. thank the MRC (MR/T016035/1). M.B. is supported by the BBSRC-funded South West Biosciences Doctoral Training Partnership [training grant reference BB/T008741/1]. This work was conducted using the computational facilities of the Advanced Computing Research Centre, University of Bristol."