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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 Excellence 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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Authors (11)
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Vito Genna
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Juan Aranda
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Rosa M. Badia
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Josep Lluís Gelpí
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Vytautas Gapsys
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Bert L. de Groot
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Erik Lindahl
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Martí Municoy
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Adam Hospital
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Modesto Orozco
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- Publication version
- Accepted or Published Version
- DOI:
- Digital Object Identifier (open in new tab) 10.1002/wcms.1622
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- Category:
- Articles
- Type:
- artykuły w czasopismach
- Published in:
-
Wiley Interdisciplinary Reviews-Computational Molecular Science
no. 13,
ISSN: 1759-0876 - Language:
- English
- Publication year:
- 2023
- Bibliographic description:
- Wieczór M., Genna V., Aranda J., Badia R. M., Gelpí J. L., Gapsys V., de Groot B. L., Lindahl E., Municoy M., Hospital A., Orozco M.: Pre‐exascale HPC approaches for molecular dynamics simulations. Covid‐19 research: A use case// Wiley Interdisciplinary Reviews-Computational Molecular Science -Vol. 13,iss. 1 (2023), s.e1622-
- DOI:
- Digital Object Identifier (open in new tab) 10.1002/wcms.1622
- Sources of funding:
-
- Free publication
- Verified by:
- Gdańsk University of Technology
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