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Structure and stability of chiral beta-tapes: a computational coarse-grained approach

Bellesia, G and Fedorov, M V and Kuznetsov, Y A and Timoshenko, E G (2005) Structure and stability of chiral beta-tapes: a computational coarse-grained approach. Journal of Chemical Physics, 122 (13). -. ISSN 0021-9606

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Abstract

We present two coarse-grained models of different levels of detail for the description of beta-sheet tapes obtained from equilibrium self-assembly of short rationally designed oligopeptides in solution. Here we only consider the case of the homopolymer oligopeptides with the identical sidegroups attached, in which the tapes have a helicoid surface with two equivalent sides. The influence of the chirality parameter on the geometrical characteristics, namely the diameter, interstrand distance, and pitch, of the tapes has been investigated. The two models are found to produce equivalent results suggesting a considerable degree of universality in conformations of the tapes.