(4eg) Multiscale Modeling of Biomimetic Nanostructures

Peptoids are sequence-specific, oligo-N-substituted glycine polymers that can mimic the structural motifs and functionalities of proteins. Recently, novel sheet-like nanostructured materials have been self-assembled from peptoids under physiological conditions. These structures are biocompatible and may be selectively functionalized. We have constructed atomistic models of peptoids using high level ab initio calculations to guide the parameterization of a classical force field based on the CHARMM22 peptide force field. Atomistic molecular dynamics simulations show the accessible configurations of peptoids in water to be markedly different from those of peptides. We have also used coarse-grained linear polymer models, whose architectures are inspired by those of peptoids, to identify possible pathways of sheet self-assembly.