SKM 2023 – wissenschaftliches Programm
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BP: Fachverband Biologische Physik
BP 11: Poster Session I
BP 11.45: Poster
Dienstag, 28. März 2023, 12:30–15:30, P1
Molecular Dynamics Simulations of Large Proteins in Vaccum and during Surface Adsorbtion — •Alpcan Önür1,2, Tim K. Esser2, Christoph Globisch1, Christine Peter1, and Stephan Rauschenbach2,3 — 1Departement of Chemistry, University of Konstanz, Konstanz, Germany — 2Departement of Chemistry, University of Oxford, Oxford, UK — 3Max Planck Institute for Solid State Research, Stuttgart, Germany
Knowledge of protein structures is crucial for biological and medical research in for instance metabolism, drug discovery and diseases. Cryogenic electron microscopy (cryo-EM) recently became a dominant method of protein structure determination. One of the main challenges with cryo-EM measurements lies in the protein preparation with many pitfalls which can destroy the native structure of proteins due to surface effects. The combination of electrospray ion beam deposition (ESIBD) and native mass-spectrometry creates chemically selective cryo-EM samples. This method has the potential to overcome many conventional cryo-EM sample preparations. However, the native ESIBD-CryoEM approach prepares and images dehydrated gas-phase proteins, which have collided with a surface. This can affect the native protein fold and hence influence the cryo-EM obtained structure, for instance reducing the resolution or inducing deviations. In this work we will present first steps towards understanding structural changes of proteins in electrospray ion beams, after surface interactions, and during dehydration in ultra-high vacuum by utilizing molecular dynamics simulations.