All-Atom Biomolecular Simulation in the Exascale Era

Beck, Thomas L.; Carloni, Paolo; Asthagiri, Dilipkumar N.

doi:10.1021/acs.jctc.3c01276

Title: All-Atom Biomolecular Simulation in the Exascale Era

Journal Article · 21 February 2024 · Journal of Chemical Theory and Computation

DOI: https://doi.org/10.1021/acs.jctc.3c01276 · OSTI ID:2333804

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Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). National Center for Computational Sciences (NCCS)
Forschungszentrum Juelich (Germany). INM-9/IAS-5 Computational Biomedicine; RWTH Aachen Univ. (Germany)

Exascale supercomputers have opened the door to dynamic simulations, facilitated by AI/ML techniques, that model biomolecular motions over unprecedented length and time scales. This new capability holds the potential to revolutionize our understanding of fundamental biological processes. Herein we report on some of the major advances that were discussed at a recent CECAM workshop in Pisa, Italy, on the topic with a primary focus on atomic-level simulations. First, we highlight examples of current large-scale biomolecular simulations and the future possibilities enabled by crossing the exascale threshold. Next, we discuss challenges to be overcome in optimizing the usage of these powerful resources. Finally, we close by listing several grand challenge problems that could be investigated with this new computer architecture.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 2333804

Journal Information:: Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 5 Vol. 20; ISSN 1549-9618

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
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Title: All-Atom Biomolecular Simulation in the Exascale Era

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