Interlayer water regulates the bio-nano interface of a β-sheet protein stacking on graphene.

ABSTRACT: Using molecular dynamics simulations, we investigated an integrated bio-nano interface consisting of a β-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···π 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 statu

SUBMITTER: Lv W 

PROVIDER: S-EPMC4650828 | biostudies-literature | 2015 Jan

REPOSITORIES: biostudies-literature