MD analysis assessing the structural and dynamic properties of polyP-14 and α-Syn fibrils.

<p><b>(A)</b> Interaction plots between polyP-14 with α-Syn obtained during 100 ns MD simulations using Desmond. The stacked bar plots are normalized over the course of the trajectory where a value of 0.5 suggests that a specific interaction is maintained 50% of the simulation time. A value over 1.0 indicates these α-Syn residues make multiple contacts of the same subtype with the polyP. <b>(B)</b> A timeline representation of α-Syn interaction with polyP-14 over the 100 ns MD simulation. The total contacts between α-Syn and polyP-14 are shown in the top panel. Chain names for individual residues are indicated with a colon. <b>(C)</b> Stability of αSyn-polyP-14 complex measured as a function of protein Cα, and polyP all-atoms root mean square deviation with respect to 100 ns MD simulation using Desmond. <b>(D)</b> Dynamics and solvent accessible properties of polyP-14 complexed with 6XYO obtained from 100 ns MD simulation. The underlying data can be found in Mendeley (see data statement for details).</p> <p>(DOCX)</p>