Surface design of NPs for biomedical applications
Wettability of of NPs plays a crucial role on the lipoprotein corona formation around NPS and consequently, in their endocytosis. Cellular uptake through endocytosis is crucial for drug delivery and nanomedicine. The endocytosis processes that play a role in the functioning of living organisms are typically active. However, for a better understanding of the uptake of nanoparticles, it is important to establish the minimum number of “ingredients” necessary for passive endocytosis. Therefore, it is important to understand the underlying general principles regulating corona formation around NPs and its effect on the passive endocytosis, which is not well understood yet. In this thrust, we present a method of modeling nanoparticle (NP) hydrophobicity using coarse-grained molecular dynamics (CGMD) simulations, and apply this to the interaction of lipids with nanoparticles. Then, MD simulations are being done to simulate the passive uptake of ligand-coated nanoparticles with varying size, shape, zeta potential and hydrophobicity.