We ran 50 ns of MD with Amber22 to investigate the stability of the active site for KPC-2 and VIM-2 for all ligands and force field approaches. We have followed the workflow given in an Amber tutorial, with small changes to the number of equilibration stages. For the proteins, the Amber force field ff14SB was used, unless stated otherwise. All ligands were parameterized with GAFF 2 (see above). The KPC-2 systems were solvated using Gromacs, implemented in BioSimSpace 2024.1.(dev), and the VIM-2 systems were solvated using tleap from AmberTools 22. 29 TIP3P water and Na + counter ions were used for both solvations.