1. Department of Physical Chemistry and Laboratory of Organic Chemistry, Faculty of Pharmacy, and Institute of Biomedicine (IBUB), University of Barcelona, 08028 Barcelona, Spain, Molecular Modeling and Bioinformatics Unit, Institute of Biomedical Research, Barcelona Scientific Park, 08028 Barcelona, Spain, Department of Life Sciences, Barcelona Supercomputing Centre, 08034 Barcelona, Spain, and Department of Biochemistry, Faculty of Biology, University of Barcelona, Barcelona 08028, Spain