Protein-Corona-by-Design in 2D: A Molecular Dynamics study to Decode Bio-Nano Interactions for Quality-by-Design Nanomedicines*

Nanoparticles and nanomaterials are increasingly studied for use in biomedical applications including drug delivery, imaging and hyperthermic therapies. However, upon their introduction to a biological medium, the nanomaterial's size, shape, surface charge, surface functional groups, and hydrophilicity/hydrophobicity all play a role in the formation of a hard protein corona. The components of which affect the biological fate of nanomedicine carried by the material, these have consequences on the cellular uptake and toxicity of the corona-nanomaterial complex.

Understanding and controlling the interaction of graphene-based materials with proteins is key to the development of graphene-enabled biomedical technologies and to the successful delivery of chemotherapy drugs. Little is known about the fundamental atomistic behaviour of the interactions of proteins exposed to functional groups on 2D synthetic materials. Here we investigate the interaction of graphitic materials with an array of proteins with all-atom molecular dynamics simulations and perform analytical modelling ito identify safe and toxic protein corona profiles in 2D that could pave the way for future quality by design 2D/3D nanomedicines & better clinical translation.