All-Atom Biomolecular Simulation in the Exascale Era

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

doi:10.1021/acs.jctc.3c01276

All-Atom Biomolecular Simulation in the Exascale Era

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

Research output: Contribution to journal › Review article › peer-review

1 Scopus citations

Abstract

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.

Original language	English
Pages (from-to)	1777-1782
Number of pages	6
Journal	Journal of Chemical Theory and Computation
Volume	20
Issue number	5
DOIs	https://doi.org/10.1021/acs.jctc.3c01276
State	Published - Mar 12 2024

Funding

Disclosure: This manuscript has been authored by UT-Battelle, LLC, under Contract DE-AC05-00OR22725 with the U.S. Department of Energy (DOE). The U.S. government retains and the publisher, by accepting the article for publication, acknowledges that the U.S. government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for U.S. government purposes. DOE will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan ( https://www.energy.gov/doe-public-access-plan ). This research used resources of the Oak Ridge Leadership Computing Facility at the Oak Ridge National Laboratory, which is supported by the Office of Science of the U. S. Department of Energy under Contract No. DE-AC05-00OR22725. P.C. thanks the Helmholtz European Partnering Program (“Innovative high-performance computing approaches for molecular neuromedicine”) for funding.

Funders	Funder number
U.S. Department of Energy	DE-AC05-00OR22725
Office of Science

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10.1021/acs.jctc.3c01276

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abstract = "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.",

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AB - 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.

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All-Atom Biomolecular Simulation in the Exascale Era

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