BPCPPDYSOE21 – scientific programme

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BP: Fachverband Biologische Physik

BP 12: Single Molecule Biophysics I

BP 12.1: Invited Talk

Tuesday, March 23, 2021, 09:00–09:30, BPa

Molecular simulation meets cryo electron tomography — •Gerhard Hummer — Max Planck Institute of Biophysics, Frankfurt am Main, Germany

Cryo electron tomography and molecular dynamics simulations perfectly complement each other. Electron tomograms provide us with a remarkably detailed, three-dimensional view of the molecular architecture of cells and viruses in situ, that is in the natural context; however, this view is essentially static and atomic resolution remains largely out of reach, in particular for dynamic biomolecular machineries. By contrast, molecular dynamics simulations naturally give us an atomistic view that includes dynamics, albeit in an idealized context. The synergistic potential of tomography and simulation can now be realized thanks to an increase in the resolution achievable by cryo electron tomography, a rapid growth in raw computational power, significant improvements in the quality of the potential energy functions entering classical molecular dynamics simulations, and the availability of simulation codes that can handle the complex molecular systems encountered in situ. To illustrate the power of combining molecular simulations with cryo electron tomography, I will present results from studies of the spike protein of the SARS-CoV-2 virus (Turoňová, Sikora, Schürmann et al., Science 2020) and from desmosome cell-cell junctions (Sikora, Ermel, Seybold et al., PNAS 2020).