(794e) An Implicit Solvent Coarse-Grained Model for Design and Characterization of Bio-Nanostructured Soft Materials

Via the use of coarse-grained Molecular Dynamics simulation technique, we design and characterize multi-component bio-nanostructured soft materials. Our objective is to use the self-assembly of amphiphilic lipid molecules to generate a stable vesicle through the use of suitable implicit solvent coarse-grained interaction potentials. The amphiphilic lipid molecules are composed of a hydrophilic head group and two hydrophobic tails. We investigate the effect of temperature on the stability of the morphology and the mechanical properties of these lipid vesicles. We find the lipid bilayer vesicles to maintain their morphology with changes in the shape and mechanical properties with temperature. We have extended the model to study the self-assembly of two species of phospholipids to form stable two-component lipid vesicles. We find that we can tune the degree of phase segregation between the two lipid species through their distinct effective chemical specificity and molecular architecture. The phase segregation process is characterized by computing the pure species domain populations, and is shown to influence the structure, and mechanical properties of the lipid vesicle. We further demonstrate the combined effect of temperature and phase segregation on the morphology and mechanical properties of the lipid vesicle. These results can be used to design new soft materials for applications in medicine, sensing and energy.