Biophysical Society Thematic Meeting | Hamburg 2022

Biophysics at the Dawn of Exascale Computers

Thursday Speaker Abstracts

SINGLE MOLECULAR STRUCTURE AND FUNCTION AT THE DAWN OF EXASCALE COMPUTERS Helmut Grubmuller 1 ; 1 Max Planck Institute for Biophysical Chemistry, Theoretical and Computational Biophysics, Göttingen, Germany Exascale computing will have a profound impact on biophysics, both for the experimental and the theoretical/simulation side. Progress will be essential along three lines. First, it will allow for experiments that are optimized more for maximum information gain than for straightforward analysis and interpretation. Second, it will make Bayesian approaches numerically manageable for a much larger scope than today. Third, it will allow atomistic and mesoscopic simulations to access larger spatial and longer time scales. We will provide examples for all three lines: Atomistic biomolecular structures from single molecule femtosecond XFEL diffraction experiments, dynamic single molecule atomic force spectroscopy over 11 orders of magnitude, thermodynamics of programmed ribosomal frameshifting, and the molecular mechanism of ribosomal antibiotics.

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