Peptoid Brushes

For medical device, tissue engineering, and antifouling applications there is great interest in the design of surfaces that have controlled interactions with biomolecules, such as proteins. One common route is through the formation of soft surfaces through the grafting of polymer or peptide layers. To optimise the design of these surfaces it is necessary to understand the factors that control their interaction with biomolecules.
 
Schematic of factors that control antifouling behaviour of soft surfaces
 
Using molecular dynamics simulation we have recently investigated a number of surface creating by grafting peptiod (peptide-isomers) molecules onto surfaces, in collaboration with experimental collaborators. We found that these form a steric barrier on the surface, which would be expected to inhibit the non-specific adsorption of proteins. For molecules with charged groups these tend to reside on the outside of the brush, in contact with water above. 
Snapshots taken from simulations of peptoid brushes at low (left) and high (right) grafting densities. For zwitterionic peptoids charged residues highlighted in green and blue. Taken from Langmuir, 35, 1483

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