(4bb) Multiscale Simulation to Advance Micellar Drug Delivery

Biodegradable block copolymer self-assemblies are rapidly emerging for drug delivery and other ?green' applications. An overall theme of my research during my postdoctoral studies is to address packing and interfacial effects in micellar assemblies, using multiscale simulation techniques. Atomistically accurate, coarse-grained (CG) polymer models are being developed and studied, with the latest example being poly(ethylene oxide) - poly(caprolactone) (PEO-PCL) with simulations comparing well with experimental phase behavior. The anti-cancer drug paclitaxel is also being CG'd with intramolecular interactions again obtained from all-atomistic molecular dynamics. Solubility of CG paclitaxel in the worm micelle morphology at experimentally relevant loading concentrations addresses several issues such as: partitioning within the micelle, aggregation of drug, interfacial effects, and possible mechanisms of drug release.