First - Principles Modeling of the Amyloid - Forming Peptide

This thesis presents an ab initio study of biological molecules using first-principles molecular dynamics. Density functional theory and Car-Parrinello molecular dynamics are used in the computational modeling of the water molecules and the amyloidforming peptide GNNQQNY derived from the yeast prion protein Sup35. The Young's modulus of the fibril obtained from the ab initio method is larger than the experimentally reported value, which can be improved with a more complete understanding of the physical properties of the fibril. Thesis Supervisor: Professor Nicola Marzari Title: Associate Professor in Computational Materials Science