Part of the simulations were carried out on the ’Abisko’ supercomputer of the High Performance Computing Center North (HPC2N, Sweden). We acknowledge PRACE for awarding us access to resources Monte Rosa based in Switzerland at CSCS Swiss National Supercomputing Centre, and NIIFI SC based in Hungary at NIIF National Information Infrastructure Development Institute. The work was supported by Hungarian Scientific Research Fund (OTKA K112807) and the MedInProt project of the Hungarian Academy of Sciences. We are thankful to the Gedeon Richter Pharmaceutical Plc. for their support with a pre-doctoral scholarship.