Structural transitions in model beta-sheet tapes

Bellesia, Giovanni and Fedorov, Maxim V. and Timoshenko, Edward G. (2008) Structural transitions in model beta-sheet tapes. Journal of Chemical Physics, 128 (19). -. 195105. ISSN 0021-9606

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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. (c) 2008 American Institute of Physics.