Towards Cyberengineering Drug Delivery Vesicles

We developed a computational framework to understand the assembly conditions and constraints of nanoparticle tethered lipid bilayers which can be used as drug delivery systems. A multi-scale computational approach encompassing atomistic, mesoscale and generic scale molecular dynamics has been used to describe the pertinent interactions on the correct scales. When needed different scale models were mapped onto each other. This approach allowed to determine several principles of interaction as well as design constraints of these systems. The influence of curvature and tethered molecules on the outer lipid membrane was studied in detail.