1. John von Neumann Institute for Computing and Julich Supercomputing Centre, Institute for Advanced Simulation, Forschungszentrum Jülich, Jülich, Germany
2. Department of Chemistry and Biochemistry, Department of Physics, University of California, Santa Barbara, Santa Barbara, California 93106, USA
3. Faculty of Biology, University of Duisburg-Essen, Duisburg, Germany