Stability of peptide (P1 and P2) binding to a graphene sheet via an all-atom to all-residue coarse-grained approach

Peptide binding to a graphene sheet is studied by a coarse-grained approach. All-atom molecular dynamics (MD) is used to assess the adsorption energy (e.g. binding) of each amino acid with graphene. The relative adsorption energy of each residue is normalized to describe its coarse-grained interactions with graphene which is used as an input to a phenomenological interaction in an all-residue coarse-grained (ARCG) representation of the peptide...