All-Atom Biomolecular Simulation in the Exascale Era

Journal of Chemical Theory and Computation, vol. 20, pp. 1777–1782

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.

Authors 3

1. Thomas L. Beck corresponding

   Oak Ridge National Laboratory

   Affiliation as printed

   National Center for Computational Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37830, United States

2. Paolo Carloni Aachen Department of Physics

   RWTH Aachen University · Forschungszentrum Jülich

   Affiliation as printed

   Department of Physics, RWTH Aachen University, D-52078 Aachen, Germany

   INM-9/IAS-5 Computational Biomedicine, Forschungszentrum Jülich, Wilhelm-Johnen-Straße, D-54245 Jülich, Germany

3. Dilip N. Asthagiri

   Oak Ridge National Laboratory

   Affiliation as printed

   National Center for Computational Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37830, United States