1. School of Biochemistry, University of Bristol, Bristol BS8 1DT, United Kingdom
2. Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol BS8 1TS, United Kingdom
3. Research Software Engineering, Advanced Computing Research Centre, University of Bristol, Bristol BS1 5QD, United Kingdom
4. Department of Computer Science, Faculty of Engineering, University of Bristol, Bristol BS8 1TR, United Kingdom
5. Oracle Corporation, Oracle Cloud Development Centre, Bristol BS2 2JJ, United Kingdom
6. Department of Biology and Biochemistry, University of Bath, Bath BA2 7AY, United Kingdom
7. Department of Biological and Medical Sciences, Oxford Brookes University, Oxford OX30BP, United Kingdom
8. Institute for Applied Computing “Mauro Picone” (IAC), CNR, Via dei Taurini 19, 00185 Rome, Italy
9. School of Physics, University College of Dublin UCD-Belfield, Dublin 4, Ireland
10. Università di Roma La Sapienza, Ple. A. Moro 5, 00185 Roma, Italy