Biomolecular simulations at the exascale: From drug design to organelles and beyond.

Autor: Gapsys V; Computational Chemistry, Janssen Research & Development, Turnhoutseweg 30, Beerse 2340, Belgium. Electronic address: https://twitter.com/VytasGapsys., Kopec W; Department of Chemistry, Queen Mary University of London, 327 Mile End Road, London E1 4NS, UK; Computational Biomolecular Dynamics Group, Max Planck Institute for Multidisciplinary Sciences, Am Fassberg 11, 37077 Göttingen, Germany. Electronic address: https://twitter.com/wojciechkopec3., Matthes D; Computational Biomolecular Dynamics Group, Max Planck Institute for Multidisciplinary Sciences, Am Fassberg 11, 37077 Göttingen, Germany., de Groot BL; Computational Biomolecular Dynamics Group, Max Planck Institute for Multidisciplinary Sciences, Am Fassberg 11, 37077 Göttingen, Germany. Electronic address: bgroot@gwdg.de.
Jazyk: angličtina
Zdroj: Current opinion in structural biology [Curr Opin Struct Biol] 2024 Oct; Vol. 88, pp. 102887. Date of Electronic Publication: 2024 Jul 18.
DOI: 10.1016/j.sbi.2024.102887
Abstrakt: The rapid advancement in computational power available for research offers to bring not only quantitative improvements, but also qualitative changes in the field of biomolecular simulation. Here, we review the state of biomolecular dynamics simulations at the threshold to exascale resources becoming available. Both developments in parallel and distributed computing will be discussed, providing a perspective on the state of the art of both. A main focus will be on obtaining binding and conformational free energies, with an outlook to macromolecular complexes and (sub)cellular assemblies.
Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
(Copyright © 2024 The Author(s). Published by Elsevier Ltd.. All rights reserved.)
Databáze: MEDLINE
Externí odkaz: