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

TitlePre-exascale HPC approaches for molecular dynamics simulations. Covid-19 research: A use case
Publication TypeJournal Article
Year of Publication2022
AuthorsWieczór, Miłosz, Genna Vito, Aranda Juan, Badia Rosa M., Gelpí Josep Lluis, Gapsys Vytautas, de Groot Bert L., Lindahl Erik, Municoy Martí, Hospital Adam, and Orozco Modesto
JournalWIREs Computational Molecular Science
VolumeIn Press
Paginatione1622
Date Published05/2022
ISBN Number1759-0876
KeywordsBioExcel, COVID19, exascale, molecular dynamics
Abstract

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

URLhttps://doi.org/10.1002/wcms.1622
Short TitleWIREs Computational Molecular Science
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