Interlayer Water Regulates the Bio-nano Interface of a \b{eta}-sheet Protein stacking on Graphene

TL;DR

This study uses molecular dynamics simulations to reveal how interlayer water molecules influence the assembly of beta-sheet proteins on graphene, highlighting water's role in modulating bio-nano interactions.

Contribution

It uncovers the molecular mechanisms by which interlayer water controls protein-graphene interactions, a novel insight into bio-nano interface regulation.

Findings

Interlayer water suppresses protein surface vibrations.

Water impairs CH...π interactions between protein and graphene.

Water dynamics facilitate protein adsorption on graphene.

Abstract

Using molecular dynamics simulations, we investigated an integrated bio-nano interface consisting of a \b{eta}-sheet protein stacked onto graphene. We found that the stacking assembly of the model protein on graphene could be controlled by water molecules. The interlayer water filled within interstices of the bio-nano interface could suppress the molecular vibration of surface groups on protein, and could impair the CH...{\pi} interaction driving the attraction of the protein and graphene. The intermolecular coupling of interlayer water would be relaxed by the relative motion of protein upon graphene due to the interaction between water and protein surface. This effect reduced the hindrance of the interlayer water against the assembly of protein on graphene, resulting an appropriate adsorption status of protein on graphene with a deep free energy trap. Thereby, the confinement and the relative sliding between protein and graphene, the coupling of protein and water, and the interaction between graphene and water all have involved in the modulation of behaviors of water molecules within the bio-nano interface, governing the hindrance of interlayer water against the protein assembly on hydrophobic graphene. These results provide a deep insight into the fundamental mechanism of protein adsorption onto graphene surface in water.