1. Department of Chemistry and Biochemistry and Centre for Research in Molecular Modeling (CERMM), Concordia University, Montréal, Québec, Canada
2. Inria, Université Grenoble Alpes, CNRS, Grenoble INP, LJK, Grenoble, France
3. Department of Computer Science and Operations Research, Université de Montréal, Montréal, Québec, Canada