First-principles modeling of the amyloid-forming peptide GNNQQNY
Thesis (S.B.)--Massachusetts Institute of Technology, Dept. of Physics, 2007. === Includes bibliographical references (leaves 47-49). === This thesis presents an ab initio study of biological molecules using first-principles molecular dynamics. Density functional theory and Car-Parrinello molecular...
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| Format: | Others |
| Language: | English |
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Massachusetts Institute of Technology
2008
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| Online Access: | http://hdl.handle.net/1721.1/41585 |
| Summary: | Thesis (S.B.)--Massachusetts Institute of Technology, Dept. of Physics, 2007. === Includes bibliographical references (leaves 47-49). === 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. === by Chen Li. === S.B. |
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