Computing Simulation of Interactions Between α + β Protein and Janus Nanoparticle

Abstract

Janus nanoparticles have surfaces with two or more distinct physical properties, allowing different types of chemical properties to occur on the same particle and thus making possible many unique applications. It is necessary to investigate the interaction between proteins and Janus nanoparticles (NPs), which are two typical building blocks for making bio-nano-objects. Here we computed the phase diagrams for an α + β protein(GB1) and Janus NP using coarse-grained model and molecular dynamics simulations, and studied how the secondary structures of proteins, the binding interface and kinetics are affected by the nearby NP. Two phases were identified for the system. In the folded phase, the formation of β-sheets are always enhanced by the presence of NPs, while the formation of α-helices are not sensitive to NPs. The underlying mechanism of the phenomenon was attributed to the geometry and flexibility of the β-sheets. The knowledge gained in this study is useful for understanding the interactions between proteins and Janus NP which may facilitate designing new bio-nanomaterials or devices.