Interaction between peptides and an MoS2 monolayer containing a nanopore: First-principles calculations

First-principles density functional theory (DFT) is employed to explore the interaction between a peptide molecule and two-dimensional (2-D) monolayer of molybdenum disulfide (MoS2) con-taining a nanopore. A variety of monopeptides, dipeptides and also a tripeptide are individually positioned in the hole of a MoS2 layer and the overall electronic structure calculated. The results indicate that bonding occurs between some molecules and the hole edge. The outcome of reaction can be predicted through the potential energy surface. These results strongly suggest that 2-D MoS2 nanopores have a wide range of biological applications and deserve further exploitation by experiment.