1. Laboratory of Computational Chemistry and Biochemistry, École Polytechnique Fédérale de Lausanne 1 , CH-1015 Lausanne, Switzerland
2. DTU Chemistry, Technical University of Denmark (DTU) 2 , DK-2800 Kongens Lyngby, Denmark
3. Computational Biomedicine, Institute of Advanced Simulations IAS-5/Institute for Neuroscience and Medicine INM-9, Forschungszentrum Jülich GmbH 3 , Jülich 52428, Germany
4. Department of Physics, RWTH Aachen University 4 , Aachen 52074, Germany
5. CINECA 5 , 40033 Casalecchio di Reno, BO, Italy
6. Department of Mechanical Engineering, University of Michigan 6 , Ann Arbor, Michigan 48109, USA
7. Department of Materials Science and Engineering, University of Michigan 7 , Ann Arbor, Michigan 48109, USA
8. Dipartimento di Scienze Chimiche, Farmaceutiche ed Agrarie (DOCPAS), Università degli Studi di Ferrara (Unife) 8 , I-44121 Ferrara, Italy