Virtual screening for dipeptide aggregation : toward predictive tools for peptide self-assembly
Frederix, Pim and Ulijn, Rein Vincent and Hunt, Neil and Tuttle, Tell (2011) Virtual screening for dipeptide aggregation : toward predictive tools for peptide self-assembly. Journal of Physical Chemistry Letters, 2 (19). pp. 2380-2384.
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Several short peptide sequences are known to self-assemble into supramolecular nanostructures with interesting properties. In this study, coarse-grained molecular dynamics is employed to rapidly screen all 400 dipeptide combinations and predict their ability to aggregate as a potential precursor to their self-assembly. The simulation protocol and scoring method proposed allows a rapid determination of whether a given peptide sequence is likely to aggregate (an indicator for the ability to self-assemble) under aqueous conditions. Systems that show strong aggregation tendencies in the initial screening are selected for longer simulations, which result in good agreement with the known self-assembly or aggregation of dipeptides reported in the literature. Our extended simulations of the diphenylalanine system show that the coarse-grain model is able to reproduce salient features of nanoscale systems and provide insight into the self-assembly process for this system.
| Creators(s): |
Frederix, Pim, Ulijn, Rein Vincent  ORCID: https://orcid.org/0000-0001-7974-3779, Hunt, Neil ORCID: https://orcid.org/0000-0001-7400-5152 and Tuttle, Tell;
| Item type: | Article |
|---|---|
| ID code: | 35453 |
| Keywords: | dipeptide , peptide self-assembly, screening, TIC - Bionanotechnology, Chemistry, Chemistry(all) |
| Subjects: | Science > Chemistry |
| Department: | Faculty of Science > Physics Faculty of Science > Pure and Applied Chemistry Technology and Innovation Centre > Bionanotechnology |
| Depositing user: | Pure Administrator |
| Date deposited: | 31 Oct 2011 15:30 |
| Last modified: | 20 Jan 2021 19:48 |
| URI: | https://strathprints.strath.ac.uk/id/eprint/35453 |
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