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Issue 22, 2011
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The self-assembly mechanism of fibril-forming silk-based block copolymers

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Abstract

Triblock copolymers consisting of a silk-based ((Gly-Ala)3Gly-Glu) repeat flanked by hydrophilic outer blocks self-assemble into micrometer long fibrils in response to a trigger. Since the exact mechanism of the fibril formation remains unclear, we employ a multiscale modelling approach in combination with rare event simulations to elucidate key processes. Atomistic scale simulations on the silk-based block suggest a mechanism in which a polypeptide prefolded into a β-roll structure docks to the growing end of a fibril through the formation of Glu–Glu sidechain contacts. Subsequently it can slide to the optimal position before water is expelled to form a dry interface between the fibril end and the attaching block copolymer. In addition, we find that the folded state of the silk-based block is further stabilised through interactions with its neighboring block. Templated folding may also play a role in case a partially folded polypeptide attaches. The coarse-grained simulations indicate that the attachment and subsequent sliding is mediated by the hydrophilic flanks in a size dependent manner. The hydrophilic blocks prevent random aggregation and allow growth only at the end of the fibril. Our multiscale approach may be used for other fibril-forming peptides.

Graphical abstract: The self-assembly mechanism of fibril-forming silk-based block copolymers

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Publication details

The article was received on 10 Dec 2010, accepted on 30 Mar 2011 and first published on 18 Apr 2011


Article type: Paper
DOI: 10.1039/C0CP02842H
Citation: Phys. Chem. Chem. Phys., 2011,13, 10457-10467

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    The self-assembly mechanism of fibril-forming silk-based block copolymers

    M. Schor and P. G. Bolhuis, Phys. Chem. Chem. Phys., 2011, 13, 10457
    DOI: 10.1039/C0CP02842H

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