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Structural transitions in model beta-sheet tapes
Authors:Bellesia Giovanni  Fedorov Maxim V  Timoshenko Edward G
Affiliation:School of Chemistry and Chemical Biology, University College Dublin, Belfield, Dublin 4, Ireland. gbellesia@chem.ucsb.edu
Abstract:We present a molecular-scale simulation study of the structural transitions between helicoidal, helical, and tubular geometries in supramolecular beta-sheet tapes. Such geometries have been observed in different self-assembled amyloid systems (based on either natural or synthetic peptides) for which the beta-sheet tapes represent the simplest fibrillar aggregates. A coarse-grained model for the beta-sheet tapes is proposed, with chiral degrees of freedom and asymmetrical chemical properties, which provides a quantitative characterization of the structural transitions. A quantitative connection is established between the molecular properties and the elastic parameters of the supramolecular tapes.
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