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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.

journal_name

Comput Biol Chem

journal_title

Computational biology and chemistry

authors

Marchut AJ,Hall CK

doi

10.1016/j.compbiolchem.2006.01.003

subject

Has Abstract

pub_date

2006-06-01 00:00:00

pages

215-8

issue

3

eissn

1476-9271

issn

1476-928X

pii

S1476-9271(06)00007-7

journal_volume

30

pub_type

杂志文章

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