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Title: Pre-exascale HPC approaches for molecular dynamics simulations. Covid-19 research: A use case
Author: Wieczór, Miłosz
Hospital, Adam
Orozco, Modesto
Genna, Vito
Aranda, Juan
Badia, Rosa M.
Gelpí Buchaca, Josep Lluís
Gapsys, Vytautas
Groot, Bert L. de
Lindahl, Erik
Municoy, Martí
Keywords: COVID-19
Models matemàtics
Mathematical models
Issue Date: 30-May-2022
Publisher: John Wiley & Sons
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
Note: Potsprint del document publicat a:
It is part of: Wiley Interdisciplinary Reviews-Computational Molecular Science, 2022
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ISSN: 1759-0884
Appears in Collections:Articles publicats en revistes (Institut de Recerca Biomèdica (IRB Barcelona))

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