1. Institute for Pharmaceutical and Medicinal Chemistry, Heinrich Heine University Düsseldorf, 40225 Düsseldorf, Germany
2. Institute for Molecular Physical Chemistry, Heinrich Heine University Düsseldorf, 40225 Düsseldorf, Germany
3. Institute of Molecular Enzyme Technology, Heinrich Heine University Düsseldorf, 40225 Düsseldorf, Germany
4. Institute of Bio- and Geosciences (IBG-1: Biotechnology), Forschungszentrum Jülich GmbH, 52425 Jülich, Germany
5. Department of Bioengineering and Therapeutic Sciences and Department of Pharmaceutical Chemistry and Quantitative Biosciences Institute (QBI), University of California, San Francisco, San Francisco 94143, California, United States of America
6. John von Neumann Institute for Computing (NIC), Jülich Supercomputing Centre (JSC), and Institute of Bio- and Geosciences (IBG-4: Bioinformatics), Forschungszentrum Jülich GmbH, 52425 Jülich, Germany