1. Département de Chimie, Université Laval, Québec, Québec G1V 0A6, Canada
2. Department of Chemistry, Ghent University, Gent, Belgium
3. Department of Chemistry, University of New Brunswick, Fredericton, New Brunswick E3B 5A3, Canada
4. Center for Molecular Modeling, Ghent University, Zwijnaarde, Belgium
5. SAP Security Research, Karlsruhe, Germany
6. Department of Chemistry and Chemical Biology, McMaster University, Hamilton, Ontario L8S 4M1, Canada