First-principles modeling of the amyloid-forming peptide GNNQQNY
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212377177-MIT.pdf
Description
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1.49 MB
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Author(s)
Li, Chen, S.B. Massachusetts Institute of Technology
Advisor(s)
Nicola Marzari.
Date Issued
2007
Publisher
Massachusetts Institute of Technology
Abstract
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.
Description
Thesis (S.B.)--Massachusetts Institute of Technology, Dept. of Physics, 2007.
Includes bibliographical references (leaves 47-49).
Subjects
Physics.
MIT Department
Massachusetts Institute of Technology. Department of Physics
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