Molecular interactions between single layered MoS and biological molecules.

Two-dimensional (2D) materials such as graphene, molybdenum disulfide (MoS), tungsten diselenide (WSe), and black phosphorous are being developed for sensing applications with excellent selectivity and high sensitivity. In such applications, 2D materials extensively interact with various analytes including biological molecules. Understanding the interfacial molecular interactions of 2D materials with various targets becomes increasingly important for the progression of better-performing 2D-material based sensors. In this research, molecular interactions between several designed alpha-helical peptides and monolayer MoS have been studied. Molecular dynamics simulations were used to validate experimental data. The results suggest that, in contrast to peptide-graphene interactions, peptide aromatic residues do not interact strongly with the MoS surface. It is also found that charged amino acids are important for ensuring a standing-up pose for peptides interacting with MoS. By performing site-specific mutations on the peptide, we could mediate the peptide-MoS interactions to control the peptide orientation on MoS.