Regensburg 2016 – scientific programme

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BP: Fachverband Biologische Physik

BP 20: Posters - Molecular Dynamics

BP 20.1: Poster

Monday, March 7, 2016, 17:30–19:30, Poster C

Competition of Electrostatic vs. Hydrophobic Forces in the Central Core Region of Amyloid beta Fibrils — •Felix Hoffmann, Gül Bekcioglu-Neff, and Daniel Sebastiani — Martin Luther Universität Halle-Wittenberg, Von-Danckelmann-Platz 4, 06120 Halle

Amyloidogenic peptides aggregated to large molecular assemblies are a hallmark of several diseases including Parkinson's, Huntington's, and Alzheimer's disease as well as type II diabetes. Despite that each of these diseases gives rise to a very distinctive clinical picture, amyloid fibrils share the cross-beta structure as a common structural feature. Within this structure, peptide strands are linked via lateral beta-sheet-turn-beta-sheet motifs resulting in fibre-like aggregates with diameters of a few nanometers and lengths up to several micrometers.

The central question addressed is how electrostatic and hydrophobic interactions compete within the central core region of Abeta(1-40) fibrils. By means of extensive molecular dynamics simulations we investigated a series of rationally mutated Abeta(1-40) variants which introduce electrostatic forces in the central core region of the fibril. Our study shows considerable structural differences compared to existing models of wild type Abeta(1-40) fibrils. [1] Further, we computed NMR chemical shifts and NMR order parameters which are in good agreement with experimental findings and thus validate our computational approach. [1]

[1] F. Hoffmann, G. Bekcioglu, J. Adler, D. Huster, and D. Sebastiani, in preparation.