All simulations were performed with Gromacs. For MM simulations we used Gromacs 2021.3 and 2023.1. For QM/MM simulations with DFTB3 we used an interface between Gromacs and DFTB+ patched with Plumed 2.8.0. For PBE level simulations, we used the internal Gromacs 2023.1 QM/MM interface to CP2K. QM/MM calculations were carried out using the equipment of the shared research facilities of HPC computing resources at the Lomonosov Moscow State University.