Biophysical Society Thematic Meeting | Hamburg 2022

Biophysics at the Dawn of Exascale Computers

Wednesday Speaker Abstracts

INTEGRATIVE MODELING TO CHARACTERIZE STRUCTURE AND DYNAMICS OF BIOMOLECULES FROM SINGLE MOLECULE EXPERIMENTS Florence Tama 1,2 ;

1 Nagoya University , Physics & ITbM, Nagoya, Japan 2 RIKEN, Center for Computational Science, Kobe, Japan

X-ray free electron laser (XFEL) is an exciting new technology that could significantly extend our structural knowledge of biological systems. One of the experimental approaches that are currently pursued is called “single particle analysis”, in which strong laser light from XFEL is used to observe single molecular complexes. Since it does not require crystallization, it could be applied to a wider variety of systems under various physiological conditions. However, applications to biological systems are still challenging due to their low diffraction power and require further developments of experimental as well as computational analysis techniques. Therefore, we have been developing programs to perform three-dimensional reconstruction from a large data set of diffraction patterns by adopting algorithms used in cryo-EM 3D reconstruction to handle XFEL diffraction patterns. This approach was successfully tested with X-ray tomography experimental data. Using synthetic data, we have also estimated the experimental conditions that are necessary to achieve subnanometer resolutions for ribosomes. Finally, after data processing of nanoparticles experimental diffraction patterns to reduce background noise, we have obtained a 3D shape consistent with scanning electron microscope images.

ATOMIC-RESOLUTION STRUCTURE DETERMINATION OF PROTEINS BY CRYO-EM Holger Stark University of Göttingen, Germany No Abstract

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