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[log in to unmask]" type="cite">Dissertation Defense Announcement:
To:  The George Mason University Community

Takako Takeda
PhD Bioinformatics Candidate

Date:   Friday October 22, 2010
Time:   10:00 a.m. 
Place:  George Mason University
 	     Room 312-G, Occoquan Bldg.
	     Prince William campus
Dissertation Chair: Dr. Dmitri Klimov
Committee members: Dr. Iosif Vaisman, Dr. Estela Blaisten-Barojas, Dr. John Grefenstette

Title: "Growth of  Amyloid fibrils studied by computer simulations"

A copy of the dissertation is on reserve in the Johnson Center Library, Fairfax campus.  The doctoral project will not be read at the meeting, but should be read in advance.

All members of the George Mason University community are invited to attend.


Aggregation of Aβ peptides is related to the onset of Alzheimer’s disease, but the molecular mechanism of Aβ fibril formation is still poorly understood. Thermodynamics and energetics of the deposition of Aβ monomers on the preformed amyloid fibril were probed by replica exchange molecular dynamics with implicit solvent model. Consistent with the experiments the results showed that the fibril growth follows the dock-lock mechanism. The interactions that stabilize the binding of the peptide to the fibril and the preferable binding region in the peptides were identified. Also, a single-site computational mutation effects on the fibril growth were investigated. The results indicated that the strong off-registry side chain interactions may impede fibril growth.