Abstract
| Original language | English |
|---|---|
| Pages (from-to) | 2380-2384 |
| Number of pages | 5 |
| Journal | Journal of Physical Chemistry Letters |
| Volume | 2 |
| Issue number | 19 |
| Early online date | 2 Sep 2011 |
| DOIs | |
| Publication status | Published - 2011 |
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Keywords
- dipeptide
- peptide self-assembly
- screening
- TIC - Bionanotechnology
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Virtual screening for dipeptide aggregation : toward predictive tools for peptide self-assembly. / Frederix, Pim; Ulijn, Rein Vincent; Hunt, Neil; Tuttle, Tell.
In: Journal of Physical Chemistry Letters, Vol. 2, No. 19, 2011, p. 2380-2384.Research output: Contribution to journal › Article
TY - JOUR
T1 - Virtual screening for dipeptide aggregation
T2 - toward predictive tools for peptide self-assembly
AU - Frederix, Pim
AU - Ulijn, Rein Vincent
AU - Hunt, Neil
AU - Tuttle, Tell
PY - 2011
Y1 - 2011
N2 - 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.
AB - 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.
KW - dipeptide
KW - peptide self-assembly
KW - screening
KW - TIC - Bionanotechnology
U2 - 10.1021/jz2010573
DO - 10.1021/jz2010573
M3 - Article
VL - 2
SP - 2380
EP - 2384
JO - Journal of Physical Chemistry Letters
JF - Journal of Physical Chemistry Letters
SN - 1948-7185
IS - 19
ER -