Density functional theory computation of the intermolecular interactions of Al@C and Al@MgO semiconducting quantum dots conjugated with the glycine tripeptide.

The nature of intermolecular forces within semiconductor quantum dot systems can determine various physicochemical properties, as well as their functions, in nanomedical applications. The purpose of this study has been to investigate the nature of the intermolecular forces operating between Al@C and A@MgO semiconducting quantum dots and the glycine tripeptide (GlyGlyGly), and also consider whether permanent electric dipole-dipole interactions play a significant role these molecular systems. The energy computations, including the Keesom and the total electronic interactions and the energy decomposition, together with the quantum topology analyses were performed. Our results demonstrate that no significant correlation is found between the magnitude and orientation of the electrical dipole moments, and the interaction energy of the Al@C and A@MgO with GlyGlyGly tripeptide. The Pearson correlation coefficient test revealed a very weak correlation between the quantum and the Keesom interaction energies. Apart from the quantum topology analyses, the energy decomposition consideration confirmed that the dominant share of the interaction energies was associated with the electrostatic interactions, yet both the steric and the quantum effects also made appreciable contributions. We conclude that, beside the electrical dipole-dipole interactions, other prominent intermolecular forces, such as the polarization attraction, the hydrogen bond, and the van der Waals interactions can also influence the interaction energy of the system. The findings of this study can be utilized in several areas in the field of nanobiomedicine, including the rational design of cell-penetrating and intracellular drug delivery systems using semiconducting quantum dots functionalized with a peptide.