Dissimilar stability of proteins in graphene bilayer: a molecular dynamics study

In order to study protein stability on graphene surface and in a confined space simultaneously, two parallel graphene single layers were built and two structurally dissimilar protein molecules were placed in between. Molecular dynamics simulation results showed a significant denaturing effect of graphene layers on GA module, a 3- helices bundle protein, while another / structure protein, protein G, kept its NMR structure intact throughout all simulations. Such extremely different denaturation behaviours of the proteins offer a good chance to investigate the mechanism of graphene toxicity. Further analysis showed Van der Waals interaction could be the main cause of the denaturing effect. Although the solvation effect can contribute, its contribution is not comparable with the Van der Waals interaction.