Structure formation and aggregation of solvated peptides and polymers in the presence of ions (A09)

• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: from 2014 to 2023
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 189853844

Using atomistic molecular dynamics simulations we will investigate the primary nucleation phenomena of intrinsically disordered peptides that initiate the aggregation processes which eventually leads to fibril formation. We will determine the structural conditions at the atomistic level that have to be satisfied to enable such primary nucleation, mainly on the level of backbone conformation and side chain orientation. Based on the simulation results obtained in the second funding period, similarities and differences between genuine biochemical molecules (Amyloid-beta, polyglutamine) and hybrid bio-synthetic molecules (polylysine-polyethylene) will be determined. Special focus will be put on the influence of controllable external contraints, especially specific ions, that have the potential to alter the intramolecular and intermolecular interactions.

• DFG Programme: CRC/Transregios
• Subproject of: TRR 102: Polymers under Multiple Constraints: Restricted and Controlled Molecular Order and Mobility
• Applicant Institution: Martin-Luther-Universität Halle-Wittenberg
• Project Head: Professor Dr. Daniel Sebastiani