Molecular dynamic simulations with NMR spectroscopy were used to investigate molecular recognition of amino acid based macromolecular assemblies. The macromolecular assemblies (micelles formed from amino acid based surfactants) to be examined will include all possible dipeptide combinations of the L-form of alanine, valine, leucine and the achiral amino acid glycine (except glycine-glycine). Preliminary studies have shown the impact of the surfactant head groups on aggregation of the polymerized surfactants. The alteration of head group constituents and order not only impacted how the polymerized micelles formed but physical characteristics of the micelle surface, changing solvation effects, effecting solvent accessible surface area. These geometric changes impact the formation of chiral binding sites, meaning a simple swapping of amino acid order can lead to distinct changes in chiral selectivity. Modeling the formation of these micelles and coupling spectroscopic analysis has led us to enhance our understanding of the formation of the polymerized micelles.

Investigation of polymerized molecular micelle formation with molecular modeling and NMR

251st National Meeting (2016)

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