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All-Atom Biomolecular Simulation in the Exascale Era

by Thomas L Beck, Paolo Carloni, Dilipkumar N Asthagiri
Publication Type
Journal
Journal Name
Journal of Chemical Theory and Computation
Publication Date
Page Numbers
1777 to 1782
Volume
20
Issue
5

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. Here 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.