1. Computational
Biomedicine (IAS-5/INM-9), Forschungszentrum Jülich, Jülich 52425, Germany
2. Università della Svizzera Italiana (USI), Faculty of
Informatics, Institute of Computational Science - Center for Computational
Medicine in Cardiology, via G. Buffi 13, CH-6900, Lugano, Switzerland
3. Department
of Pharmacy, University of Naples “Federico II”, via D. Montesano
49, Naples I-80131, Italy
4. Department
of Chemistry, Columbia University, New York, New York, 10027, United States
5. Department
of Chemistry and Applied Biosciences, ETH Zurich, and Faculty of Informatics, Institute of Computational Science, Università della Svizzera Italiana, via G. Buffi 13, Lugano CH-6900, Switzerland