1. Department of Mathematics, The University of Western Ontario, N6A 5B7 London, Canada
2. Centre for Advanced Materials and Biomaterials Research (CAMBR), The University of Western Ontario, N6A 5B7 London, Canada
3. Department of Physics & Astronomy, The University of Western Ontario, N6A 5B7 London, Canada
4. Department of Chemistry, The University of Western Ontario, N6A 5B7 London, Canada
5. Computational Biomolecular Dynamics Group, Department of Theoretical and Computational Biophysics, Max Planck Institute for Multidisciplinary Sciences, 37077 Göttingen, Germany
6. Computational Chemistry, Janssen Research & Development, Janssen Pharmaceutica N. V., Turnhoutseweg 30, B-2340 Beerse, Belgium