1. Computational Biomedicine, Institute for Advanced Simulation IAS-5 and Institute of Neuroscience and Medicine INM-9, Forschungszentrum Jülich, 52425 Jülich, Germany
2. Faculty of Mathematics, Computer Science and Natural Sciences, RWTH-Aachen University, 52056 Aachen, Germany
3. Computation-Based Science and Technology Research Center, Cyprus Institute, 2121 Aglantzia, Nicosia, Cyprus
4. Department of Chemistry, University of Bari “A. Moro”, via Edoardo Orabona 4, 70125 Bari, Italy
5. Department of Hematology, Oncology, Hemostaseology, and Stem Cell Transplantation, Faculty of Medicine, RWTH Aachen University, 52062 Aachen, Germany
6. Jülich Supercomputing Centre (JSC), Forschungszentrum Jülich, 52425 Jülich, Germany