Pre-exascale HPC approaches for molecular dynamics simulations. Covid-19 research: a use case
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hdl:2117/368565
Document typeArticle
Defense date2023-01
PublisherJohn Wiley & sons
Rights accessOpen Access
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Abstract
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.
CitationWieczór, M. [et al.]. Pre-exascale HPC approaches for molecular dynamics simulations. Covid-19 research: a use case. "Wiley interdisciplinary reviews. Computational molecular science", Gener/Febrer 2023, vol. 13, núm. 1, article e1622, p. 1-25.
ISSN1759-0876
Publisher versionhttps://wires.onlinelibrary.wiley.com/doi/10.1002/wcms.1622
Collections
- Computer Sciences - Articles de revista [339]
- Departament d'Arquitectura de Computadors - Articles de revista [1.086]
- CAP - Grup de Computació d'Altes Prestacions - Articles de revista [382]
- Life Sciences - Articles de revista [413]
- Doctorat en Física Computacional i Aplicada - Articles de revista [181]
- COVID-19 - Col·lecció especial COVID-19 [663]
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