Studying Of Interaction Of Peptide Adsorbed On Graphene Using Molecular Dynamic Simulation

Molecular dynamic simulation is accomplished to study the binding properties of three aromatic amino acids at their zwitterion state and neutral pH on the surface of graphene. Here, the π-π stacking and the semi-hydrogen bond formation cause a strong interaction with graphene. We investigate the adsorption energies, center of mass distances, solvent accessible surface area and RMSD to obtain the sequence of these three amino acids in stronger adsorption on graphene. The results revealed that for Tyrosine, the main interaction is between the hydroxyl group and graphene, therefore it’s stronger, for Tryptophan the interactions between the nitrogen in the indole ring, and the graphene is the significant interaction so it will be the strongest.These results provide a patronage for using graphene as drug delivery agent for further investigations