A detailed understanding of the structure and function of dynamically heterogeneous nanomaterials such as HDL is experimentally difficult. Molecular dynamics (MD) simulation has the potential to explore the structure and dynamics of nanomaterials. Our current project of computational studies is to explore the 3-dimensional structural dynamics of HDL-mimetic nanomaterials at various metabolic stages. Our ultimate vision is to understand the heterogeneous structure and function of HDL-mimetics and design and predict desired functionality of novel multifunctional nanomaterials for drug delivery.