1. Department of Mathematics and Natural Sciences, Institute for Pharmaceutical and Medicinal Chemistry, Heinrich Heine University Düsseldorf, Universitätsstrasse 1, 40225 Düsseldorf, Germany
2. John von Neumann
Institute for Computing (NIC), Jülich Supercomputing Centre
(JSC) & Institute for Complex Systems - Structural Biochemistry
(ICS 6), Forschungszentrum Jülich GmbH, Jülich, Germany