Photoinduced Defibrillization and Energy Transport Mechanisms in Fibrillar Nanostructures

• Applicant: Dr. Phuong Hoang Nguyen
• Subject Area: Biological and Biomimetic Chemistry ; Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: from 2009 to 2012
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 81630895

This DFG proposal aims to theoretically design a research program in the field of protein self-assembly. Our primary goal is to investigate the mechanism of defibrillization processes and the heat conductivity properties of fibrillar nanostructures. The basic idea is to use the photoswitch concept to induce a transformation of β-sheet to α-helix structures of self-assembled proteins within the amyloid fibril, resulting in the defibrillization and heat flows. Nonequilibrium molecular dynamics simulation is the principal approach employed in this study. The fast (picosecond - nanosecond) photoinduced dynamics within the amyloid fibril should be accessible by simulations as well as femtosecond experiments, thus our proposal provides a promising way to study the structural dynamics of amyloid fibrils in unprecedented details. To facilitate a direct comparison to experiment, we suggest to extend well-established calculation methods of equilibrium infrared (IR) spectra to the area of nonequilibrium two dimensional (2D) IR spectra. Moreover, we develop efficientsimulation methods which allow us to study the dynamics and conformational diversity of oligomeric states. Our ultimate goal is to control the protein self-assembly, and to facilitate the development of novel peptide biomaterial.

• DFG Programme: Research Grants