Please use this identifier to cite or link to this item:
http://hdl.handle.net/2445/187361| 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 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: https://doi.org/10.1002/wcms.1622 |
| It is part of: | Wiley Interdisciplinary Reviews-Computational Molecular Science, 2022 |
| URI: | http://hdl.handle.net/2445/187361 |
| Related resource: | https://doi.org/10.1002/wcms.1622 |
| ISSN: | 1759-0884 |
| Appears in Collections: | Articles publicats en revistes (Institut de Recerca Biomèdica (IRB Barcelona)) |
Files in This Item:
| File | Description | Size | Format | |
|---|---|---|---|---|
| WIREs_Wieczor et al_2022.pdf | 1.52 MB | Adobe PDF | View/Open |
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.