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

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