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Emergence of order in self-assembly of the intrinsically disordered biomineralisation peptide n16N
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Rutter, Gil, Brown, Aaron Hugh, Quigley, D.R. (David R.), Walsh, Tiffany R. and Allen, M. P. (2018) Emergence of order in self-assembly of the intrinsically disordered biomineralisation peptide n16N. Molecular Simulation, 44 (6). pp. 463-469. doi:10.1080/08927022.2017.1405158 ISSN 0892-7022.
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Official URL: http://doi.org/10.1080/08927022.2017.1405158
Abstract
We present the results of an aggregation study on the intrinsically disordered biomineralisation peptide n16N, which selects the aragonite polymorph of calcium carbonate and is expected to have aggregation-dependent structure and function. The peptide is a sub-sequence of the in vivo protein n16, with putative framework and polymorph selection roles in the nacre layer of pearl oyster (Pinctada fucata). Employing the intermediate-resolution coarse-grained protein model PLUM*, which has previously been validated with respect to n16N, we simulate assemblies of these peptide units for system sizes inaccessible to atomistic models. We use extensive conformational sampling to show that the configurational ensemble explored by n16N aggregates contains a significant proportion of ordered beta-structure, within which arrangement of monomers is consistent with a previous hypothesis on functionally distinct subdomains of n16N. We also study an n16N mutant which fails to aggregate in experimental studies and obtain very similar behaviour, the consequences of which are discussed.
Item Type: | Journal Article | |||||||||
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Subjects: | Q Science > QD Chemistry | |||||||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | |||||||||
Library of Congress Subject Headings (LCSH): | Self-assembly (Chemistry), Biomineralization, Peptides | |||||||||
Journal or Publication Title: | Molecular Simulation | |||||||||
Publisher: | Taylor & Francis Inc. | |||||||||
ISSN: | 0892-7022 | |||||||||
Official Date: | 2018 | |||||||||
Dates: |
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Volume: | 44 | |||||||||
Number: | 6 | |||||||||
Page Range: | pp. 463-469 | |||||||||
DOI: | 10.1080/08927022.2017.1405158 | |||||||||
Status: | Peer Reviewed | |||||||||
Publication Status: | Published | |||||||||
Access rights to Published version: | Open Access (Creative Commons) | |||||||||
Date of first compliant deposit: | 1 December 2017 | |||||||||
Date of first compliant Open Access: | 1 December 2017 | |||||||||
RIOXX Funder/Project Grant: |
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