Molecular dynamics (MD) simulations and NMR spectroscopy were used to study chiral molecular micelles (MM).  The MM investigated contained twenty surfactant monomer units each made up of a hydrocarbon chain and a chiral dipeptide headgroup.  The monomer units were covalently attached at the end of each surfactant's hydrocarbon chain.  These MM have been used as mobile phase modifiers in chrial electrokinetic chromatography separations.  MD simulations were used to investigate the molecular micelle radii, distances between selected atoms, dipeptide headgroup conformation, and water penetration into the micelle core and headgroup regions.  The results from the MD simulations were found to be in good agreement with experimental NMR measurements.   The MD simulation results also gave insight into how changes in the amino acid order in the molecular micelle's chiral dipeptide headgroup affect chiral selectivity in electrokinetic chromatography separations.

Investigation of chiral molecular micelles by means of molecular dynamics simulation and NMR spectroscopy

245th National Meeting (2013)

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