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 architec...
| Autores: | , , , , , , , , , , |
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| Formato: | artículo |
| Fecha de publicación: | 2022 |
| País: | España |
| Recursos: | Universitat Politècnica de Catalunya (UPC) |
| Repositorio: | UPCommons. Portal del coneixement obert de la UPC |
| Idioma: | inglés |
| OAI Identifier: | oai:upcommons.upc.edu:2117/368565 |
| Acesso em linha: | https://hdl.handle.net/2117/368565 https://dx.doi.org/10.1002/wcms.1622 |
| Access Level: | acceso abierto |
| Palavra-chave: | COVID-19 (Disease) Molecular dynamics -- Computer simulation BioExcel COVID19 Exascale COVID-19 (Malaltia) Dinàmica molecular -- Simulació per ordinador Àrees temàtiques de la UPC::Informàtica::Aplicacions de la informàtica::Bioinformàtica |
| Resumo: | 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. |
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