Pre-exascale HPC approaches for molecular dynamics simulations. Covid-19 research: a use case

Exascale computing has been a dream for ages and is close to becoming a reality that will impact how molecular simulations are being performed, as well as the quantity and quality of the information derived for them. We review how the biomolecular simulations field is anticipating these new architectures, making emphasis on recent work from groups in the BioExcel Center of Excel-lence for High Performance Computing. We exemplified the power of these simulation strategies with the work done by the HPC simulation community to fight Covid-19 pandemics.European Commission (BioExcel-2project), Grant/Award Number: 823830; Instituto de Salud Carlos III, Grant/AwardNumber: PT17/0009/0007; Ministerio de Ciencia e Innovación, Grant/Award Numbers: PID2020-116620GB-I00, RTI2018-096704-B-100.Peer ReviewedPostprint (author's final draft