1 Computational Biophysics Laboratory (GRIB-IMIM), Universitat Pompeu Fabra, Barcelona Biomedical Research Park (PRBB), Doctor Aiguader 88, 08003, Barcelona, Spain.
2 Acellera, PRBB, Doctor Aiguader 88, 08003, Barcelona, Spain.
3 Pfizer Worldwide Research and Development, Eastern Point Road, Groton, Connecticut, 06340, United States.
4 Pfizer Worldwide Research and Development, 1 Portland Street, Cambridge, Massachusetts, 02139, United States.
5 Pfizer Worldwide Research and Development, 1 Portland Street, Cambridge, Massachusetts, 02139, United States. simone.sciabola@pfizer.com.
6 Computational Biophysics Laboratory (GRIB-IMIM), Universitat Pompeu Fabra, Barcelona Biomedical Research Park (PRBB), Doctor Aiguader 88, 08003, Barcelona, Spain. gianni.defabritiis@upf.edu.
7 Acellera, PRBB, Doctor Aiguader 88, 08003, Barcelona, Spain. gianni.defabritiis@upf.edu.
8 Institució Catalana de Recerca i Estudis Avançats (ICREA), Passeig Lluis Companys 23, 08010, Barcelona, Spain. gianni.defabritiis@upf.edu.