Jump to main content
Jump to site search
PLANNED MAINTENANCE Close the message box

Scheduled maintenance work on Wednesday 27th March 2019 from 11:00 AM to 1:00 PM (GMT).

During this time our website performance may be temporarily affected. We apologise for any inconvenience this might cause and thank you for your patience.

Issue 22, 2011
Previous Article Next Article

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

Author affiliations


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

Back to tab navigation

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

  •   Request permissions

    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

Search articles by author