Dataset for Multiscale modelling and simulations of the tetrameric metallo–β–lactamase L1 with indole-2-carboxylate inhibitors

Files associated with performed simulations, including starting structures, parameters, simulation input files, and short videos of simulation trajectories. Simulation files include: Initial coordinates of the ligands for geometry optimization and RESP calculations in GAUSSIAN Parameter and starting files for QM/MM calculations of protein–ligand complexes. Input files for hybrid Monte Carlo Simulations Parameter, coordinate and input files for MD simulations in GROMACS Parameter, coordinate and input files for MD simulations in DESMOND Additionally, short videos are included of simulations showing the close-to-open conformation and the open-to-close conformation.