Molecular Dynamics Simulations of the Nanoparticle-Protein Corona

Abstract

When a nanoparticle (NP) is introduced in a biological fluid, which is composed of several types of proteins, the system formed by the NP and proteins corresponds to a transitory regime characterised by complex behaviours such as competition between proteins and cooperative adsorption. The NP surface rapidly gets covered by some of these biomolecules, whose combination forms a corona around the NP called \protein corona" (PC), which can be categorised into two principal layers with different features. Here, we consider a silica NP in a model plasma made of three blood proteins: Human serum albumin (HSA), Transferrin (Transf) and Fibrinogen (Fibr). We study the adsorption process of these proteins that eventually leads to the formation of the \Hard Corona" (HC) using molecular dynamics simulations of a coarse-grained model. In particular, we notice that for a given biologically relevant time, the corona composition is different depending on the NP radius. This \size-effect" can prove to be of great importance when dealing with biomedical applications of nanotechnology. Furthermore, we study how the composition and structure of the corona changes with the introduction of a 3-body interaction between two proteins and the NP, which accounts for the formation of the more dynamic outer layer of the corona referred to as the \Soft Corona" (SC).