1. Institut de Recerca Biomèdica Barcelona, Parc Científic de Barcelona, Josep Samitier 1-5, Barcelona 08028, Spain, Departament de Fisicoquímica, Facultat de Farmacia, Universitat de Barcelona, Avgda Diagonal 643, Barcelona 08028, Spain, School of Pharmacy and Centre for Biomolecular Sciences, University of Nottingham, Nottingham NG7 2RD, U.K., Departament de Bioquímica i Biologia Molecular, Diagonal 645, Barcelona 08028, Spain, Computational Biology Program, Barcelona Supercomputing Center, Jordi Girona...