(703d) Design of Sterically Stable Bio-Inspired Hybrid Soft Biomaterials Via Computational Modelling

Our objective is to investigate the design of sterically stabilized hybrid biomaterials through the self-assembly of the end-functionalized amphiphilic molecular species such as glycolipids. Individual molecular species are composed of a hydrophilic head group and two hydrophobic tails. The species can differ in terms of specific chemical properties of the polar head groups and the hydrocarbon tail groups. The stable hybrid vesicles can be formed through the self-assembly of amphiphilic molecules in the presence of a suitable solvent. We use a Molecular Dynamics-based mesoscopic simulation technique called Dissipative Particle Dynamics to simultaneously resolve the aggregation dynamics, structure and morphology of the hybrid aggregate. In addition, we investigate the factors that control the self-organization of the molecular species within the hybrid soft biomaterials. We characterize the effects of functional groups grafted to hydrophilic segment of the lipid species on the stability, the aggregation kinetics, the equilibrium structure and morphology of the hybrid soft materials. The results of our investigations can be used for the design and prediction of novel hybrid soft materials such as sterically stabilized vehicles for drug delivery.