Optimizing the underlying parameters for protein-nanoparticle interaction: advancement in theoretical simulation

Abstract The interaction of nanosized materials with living organisms is the central concern in the key applications of nanotechnology. In particular, the protein adsorption to nanomaterial surface has been a major focus of study in the past decade. Unfortunately, the underlying principles and molecular mechanisms are still not well understood, and there have been various approaches to address the issue. Bottom-up approaches like computational simulations at the atomistic level have already proved their potential. Several force fields and models have been developed to simulate realistic dynamics to mimic the interaction of solid surfaces and peptides, even in some cases, the whole protein. However, there are a few major limitations and bottlenecks of these studies, which remain mostly ignored and unexplored. Here, we review the studies that have been the major contributors to our present understanding of the nanoparticle (NP)-protein interaction. As the complexity of this phenomenon arises from different stages, the study of protein-NP interactions from multiple directions is necessary. In the perspective of bioapplications, we discuss the major challenges of this field and future scopes of research that can be designed rationally, sometimes coupled with numerous available experimental techniques to understand NP-protein docking in a more realistic manner.