First-principles modeling of the amyloid-forming peptide GNNQQNY
Author(s)Li, Chen, S.B. Massachusetts Institute of Technology
Massachusetts Institute of Technology. Dept. of Physics.
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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 (S.B.)--Massachusetts Institute of Technology, Dept. of Physics, 2007.Includes bibliographical references (leaves 47-49).
DepartmentMassachusetts Institute of Technology. Dept. of Physics.
Massachusetts Institute of Technology