Pre-Exascale HPC- approaches for Molecular Dynamics simulations. Covid-19 research: a use case.

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Authors: Milosz Wieczor, Vito Genna, Juan Aranda, Rosa M. Badia, Josep Lluis Gelpi, Vytautas Gapsys, Bert L. de Groot, Erik Lindahl, Martí Municoy, Adam Hospital and Modesto Orozco

Journal title: WIRES Computational Molecular Science

Journal publisher: Wiley

Published year: 2022

DOI identifier: 10.1002/wcms.1622

ISSN: 1759-0884