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 the L-form of alanine and phenylalanine. Preliminary studies have shown the impact of the surfactant head groups on aggregation of these surfactants. The alteration of head group constituents not only impacted how the micelles formed but also the physical characteristics of the micelle surface. This leads to changes in the solvent accessible surface area. These geometric changes impact the formation of chiral binding sites. In other words, a simple swapping of amino acid head group can lead to distinct changes in chiral selectivity and micelle formation. Modeling the formation of these micelles and coupling spectroscopic analysis has led us to enhance our understanding of the formation of these micelles.

Investigation of micelle formation using molecular modeling and NMR

253rd National Meeting (2017)

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