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

Exascale computing has been a dream for ages and is close to become a reality that will impact the way in which molecular simulations are being performed and the quantity and quality of the information derived for them. We review how the biomolecular simulations field is anticipating these new architectures, making emphasis in recent work from groups in the BioExcel Center of Excellence for High Performance Computing.

We exemplify the power of these simulation strategies with the work done by the HPC simulation community to fight the Covid-19 pandemic.

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Citation

Miłosz Wieczór, Vito Gena, Juan Aranda, Rosa M. Badia, Josep Lluís Gelpí, Vytautas Gapsys, Bert L. de Groot, Erik Lindahl, Martí Municoy, Adam Hospital, Modesto Orozco (2022):
Pre-Exascale HPC-approaches for Molecular Dynamics simulations. Covid-19 research: a use case.
WIREs Computational Molecular Science (in press) e1622
https://doi.org/10.1002/wcms.1622