CHAPTER 7. Computer Simulations for Understanding Nanoparticle-biomolecule Corona Formation

Nanoparticles (NPs) have emerged as promising candidates for biomedical applications and are often engineered with specific surface chemistries. Upon exposure to a biological system, NPs tend to adsorb biomolecules depending on their size, shape and surface chemistry. Proteins adsorbed around NPs in a layered fashion are termed “protein coronas”. Understanding NP-protein complex formation will be useful in designing nanomedicines and predicting the adverse effects of NPs. Several studies have been focussed on understanding the mechanism of formation of protein coronas around NPs. Computer simulations have been extensively used to understand the adsorption and NP-induced changes in the conformation of biomolecules, which is considered as an initial step in corona formation. With recent advances in computational methods and the ability to simulate large biomolecular systems, molecular dynamics (MD)-based simulations could be an interesting alternative along with experimental studies to understand NP-protein corona formation at the atomic scale. In this chapter, we have summarised computer-simulation-based studies on NP-biomolecule corona formation. The current literature suggests that further advances in coarse-grained approaches will be required to predict NP-biomolecule corona formation, which may be helpful in “safe by design” nanotherapeutics.