(346s) Hierarchical Assembly of Peptoids into Complex Nanostructures

Peptoids are complex and diverse oligomeric structures which have been explored for a number of applications including drug molecules, surfactants of catalysts.^1-2 In contrast to their amino-acid composed peptide counterparts they are highly flexible and diverse, spanning a large design space of chemical and structural functionality through the careful tuning of their side chains. One novel example of this is the N-substituted α-chiral, aromatic side chains oligomers which can produce stable helical structures in both aqueous and non-aqueous solutions.³ These oligomers have been shown to have the capacity to assemble into more complex hierarchical assemblies like microspheres, nanosheets, and dynamic single-walled nanotube structures.⁴ However, little is known about the mechanisms of these assemblies. Molecular dynamics provide an opportunity to understand this dynamic behavior at an atomistic-level of detail. Here we present our extension of the MFTOID peptoid forcefield⁵ to investigate the mechanisms that give rise to these unique complex assemblies.

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