Work

Virtual Screening for Dipeptide Aggregation: Toward Predictive Tools for Peptide Self-Assembly

Year: 2011

Type: article

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.

Source: The Journal of Physical Chemistry Letters

DOI: 10.1021/jz2010573

Authors: Pim W. J. M. Frederix, Rein V. Ulijn, Neil T. Hunt, Tell Tuttle

Institution: University of Strathclyde

Language: English

Topic: Supramolecular Self-Assembly in Materials

Subfield: Biomaterials

Field: Materials Science

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $4,500

Funders: Leverhulme Trust, Engineering and Physical Sciences Research Council