1. Barcelona Supercomputing Center (BSC), Plaça d’Eusebi Güell, 1-3, Barcelona 08034, Spain
2. Department of Biotechnology & Enzyme Catalysis, Institute of Biochemistry, University of Greifswald, Felix-Hausdorff-Str. 4, D-17487 Greifswald, Germany
3. Institució Catalana de Recerca i Estudis Avançats (ICREA), Passeig de Lluís Companys, 23, Barcelona 08010, Spain
4. Biomatter Designs, Žirmu̅n̨ g. 139A, Vilnius 09120, Lithuania