Multiscale Simulation to Advance Micellar Drug Delivery

Multiscale simulation is an emerging tool to bridge relevant time and length scales in self-assembly and interfacial processes in soft matter systems.  Utilizing different techniques, such as Dissipative Particle Dynamics and coarse-grained molecular dynamics, I have examined phenemona ranging from the ns to ms timescales: for example—the break-up of mixed worm like micelles, solubility of the anti-cancer drug paclitaxel in different micellar morphologies, and finally, the interaction of micelles with lipid membranes.  Utilization of these novel coarse-grained methodologies that remain closely tied with experimental measurements is key to the development of a new level of molecular engineering design for applications such as self-assembly and delivery.