TY - JOUR TI - Computational design of bio-inspired vesicles and their interactions with nanoparticles using coarse-grained models DO - https://doi.org/doi:10.7282/T3W097W4 PY - 2015 AB - One of the key challenges in the design of self-assembled nanostructured materials as delivery vehicles is the prediction of their resultant shape and size as well as controlling their interactions with various nanoparticles and macromolecules while optimizing their circulation time and biodistribution profile. In order to overcome the challenges behind the optimal design of such nanostructured soft materials, the mesoscopic properties of soft biomaterials such as cell membranes or liposomes need to be investigated. Fundamental insight into the morphology and dynamics of these materials will require the development and utilization of a suite of modeling tools with each class of tools tuned to address physical phenomena over a specific spatio-temporal scale. These multiple modeling techniques have to be interfaced at the juncture of two scales to enable a multiscale resolution of the system behavior over large length (from 1 nm up to 1 µm) and time scales (nano-seconds to micro-seconds). The aim of this work to understand the underlying mechanisms that affect the organization, shape, stiffness and interfacial stability of biomaterials, and furthermore investigate the cooperative relations among them which dictate their final structural and functional state. Understanding these fundamental processes can help developing simple models of stable bio-inspired membranes and vesicles with tunable phase segregation properties as well as desirable stiffness and shape characteristics for various applications such as the design and prediction of novel hybrid soft materials for encapsulation and delivery of therapeutic agents, cellular sensing and sustainability. It will also contribute to understanding the underlying mechanisms of the interactions between micelles, proteins or synthetic particles with bio-inspired multi-component membranes, or liposomal drug delivery vehicles. KW - Chemical and Biochemical Engineering KW - Nanoparticles KW - Bilayer lipid membranes LA - eng ER -