Pre‐exascale HPC approaches for molecular dynamics simulations. Covid‐19 research: A use case

2022 | journal article; research paper. A publication with affiliation to the University of Göttingen.

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​Pre‐exascale HPC approaches for molecular dynamics simulations. Covid‐19 research: A use case​
Wieczór, M.; Genna, V.; Aranda, J.; Badia, R. M.; Gelpí, J. L.; Gapsys, V.   & de Groot, B. L.  et al.​ (2022) 
Wiley Interdisciplinary Reviews. Computational Molecular Science,.​ DOI: https://doi.org/10.1002/wcms.1622 

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Authors
Wieczór, Miłosz; Genna, Vito; Aranda, Juan; Badia, Rosa M.; Gelpí, Josep Lluís; Gapsys, Vytautas ; de Groot, Bert L. ; Lindahl, Erik; Municoy, Martí; Hospital, Adam; Orozco, Modesto
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. This article is categorized under: Data Science > Computer Algorithms and Programming Data Science > Databases and Expert Systems Molecular and Statistical Mechanics > Molecular Dynamics and Monte-Carlo Methods
Issue Date
2022
Journal
Wiley Interdisciplinary Reviews. Computational Molecular Science 
Organization
Max-Planck-Institut für Multidisziplinäre Naturwissenschaften 
Working Group
RG de Groot (Computational Biomolecular Dynamics) 
ISSN
1759-0876
eISSN
1759-0884
Language
English
Sponsor
European Commission https://doi.org/10.13039/501100000780
Instituto de Salud Carlos III https://doi.org/10.13039/501100004587
Ministerio de Ciencia e Innovación https://doi.org/10.13039/501100004837

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