1. School of Chemistry and Trinity Biomedical Sciences Institute (TBSI), Trinity College Dublin, The University of Dublin, Dublin 2, Ireland
2. Department of Chemistry, Royal College of Surgeons in Ireland (RCSI), Dublin, Ireland
3. Institute for Research in Biomedicine (IRB Barcelona), The Barcelona Institute of Science and Technology, Joint IRB-BSC Program in Computational Biology, Baldiri-Reixac 10-12, 08028 Barcelona, Spain