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Spontaneous formation of annular structures observed in molecular dynamics simulations of polyglutamine peptides

Paper ID Volume ID Publish Year Pages File Format Full-Text
15466 1415 2006 4 PDF Available
Title
Spontaneous formation of annular structures observed in molecular dynamics simulations of polyglutamine peptides
Abstract

Annular structures have been observed experimentally in aggregates of polyglutamine-containing proteins and other proteins associated with diseases of the brain. Here we report the observation of annular structures in molecular-level simulations of large systems of model polyglutamine peptides. A system of 24 polyglutamine chains 16 residues long at a concentration of 5 mM spontaneously formed large beta sheets which curved to form tube-like annular structures that resemble beta barrels. This work was accomplished by extending the PRIME model to polyglutamine. PRIME is an off-lattice, unbiased, intermediate-resolution protein model based on an amino acid representation of between three and seven united atoms depending on the residue being modeled. Our results are interesting not only because of the recent discovery of tubular protofibrils in experiments on aggregation of mutant huntingtin fragments containing expanded polyglutamine tracts but also because Perutz predicted that polyglutamine forms water filled nanotubes.

Keywords
Protein aggregation; Polyglutamine; Molecular dynamics
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Spontaneous formation of annular structures observed in molecular dynamics simulations of polyglutamine peptides
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Publisher
Database: Elsevier - ScienceDirect
Journal: Computational Biology and Chemistry - Volume 30, Issue 3, June 2006, Pages 215–218
Authors
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Subjects
Physical Sciences and Engineering Chemical Engineering Bioengineering
Get Full-Text Now
Don't Miss Today's Special Offer
Price was $35.95
You save - $31
Price after discount Only $4.95
100% Money Back Guarantee
Full-text PDF Download
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