1. Computational Biomedicine, Institute of Advanced Simulations IAS-5/Institute for Neuroscience and Medicine INM-9, Forschungszentrum Jülich GmbH, 52428 Jülich, Germany
2. Institute of Technical and Macromolecular Chemistry, RWTH Aachen University, 52074 Aachen, Germany
3. Jülich Supercomputing Centre (JSC), Forschungszentrum Jülich GmbH, 52428 Jülich, Germany
4. Department of Neurology, RWTH Aachen University, Aachen 52062, Germany
5. Department of Chemistry, University of Bari “Aldo Moro”, Bari 70125, Italy
6. Department of Physics, RWTH Aachen University, Aachen 52062, Germany