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Abstract
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.
Original language | English |
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Pages (from-to) | 2380-2384 |
Number of pages | 5 |
Journal | Journal of Physical Chemistry Letters |
Volume | 2 |
Issue number | 19 |
Early online date | 2 Sept 2011 |
DOIs | |
Publication status | Published - 2011 |
Keywords
- dipeptide
- peptide self-assembly
- screening
- TIC - Bionanotechnology
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Dive into the research topics of 'Virtual screening for dipeptide aggregation: toward predictive tools for peptide self-assembly'. Together they form a unique fingerprint.Projects
- 2 Finished
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Computational Insights into Peptide Self-Assembly
Tell Tuttle (Invited speaker)
19 Nov 2013Activity: Talk or presentation types › Invited talk
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Fibrous Protein Nanocomposites for Tailored Hybrid Biostructures and Devices
Tell Tuttle (Invited speaker)
9 Oct 2012Activity: Participating in or organising an event types › Participation in conference
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ICPOC
Tell Tuttle (Speaker)
10 Sept 2012Activity: Participating in or organising an event types › Participation in conference