(695g) Designing Multi-Component Nanostructured Soft Biomaterials Interacting with Charged Nanoparticles

We develop a computational model to design and characterize multi-component nanostructured soft biomaterials and their interactions with functionalized and charged nanoparticles using the Molecular Dynamics simulation technique. Our objective is to generate a stable vesicle through the self-assembly of amphiphilic lipid molecules using implicit solvent coarse-grained molecular models in order to investigate biologically important physiological processes occurring on the mesoscopic spatio-temporal scales. The amphiphilic lipid molecules are composed of a hydrophilic head group and two hydrophobic tails. In addition, we use two component lipid mixtures to study the formation of hybrid lipid vesicles through the self-assembly. We find that the degree of phase segregation between the two lipid species is tunable via their distinct effective chemical specificity and molecular architecture. Furthermore, we have extended the model to introduce the charged lipid molecules into the vesicle by using long-range electrostatic interactions between charged molecules. We investigate the interactions of various functionalized nanoparticles with the charged lipid species and effects of these interactions on the dynamics and morphologies of the lipid vesicles. Our findings can be used to design new soft biomaterials for various applications in medicine, sensing and energy.