1. Départment de chimie, Université du Québec à Montréal (UQAM), C.P. 8888 Succursale Centre-Ville, Montréal, Québec, Canada H3C 3P8, Institut Technologique de Montreal, Suite 168, 5253 boul. Decarie, Montreal, Quebec, Canada H3W 3C3, Tianjin Institute of Bioinformatics and Drug Discovery (TIBDD) and Tianjin Normal University, Tianjin, China 300074, Center for Research in Molecular Modeling, Concordia University, Montreal, Canada, and Gordon Life Science Institute, San Diego, California 92130