Dispersion‒corrected DFT investigations on the interaction of glycine amino acid with metal organic framework MOF‒5

Abstract

The emerging field of nanobiotechnology has recently paid great deals of attention to the interface at which biomolecules interact with the surface of nanostructures to fabricate functional materials. In this work, the interaction between glycine and metal organic frameworks (MOFs) was investigated using dispersion-corrected DFT (DFT‒D3) calculations. Strong interactions were predicted between the glycine and MOF-5 at the interaction energy of −45.251 kcal/mol. The accuracy of the current method was verified by experimental data and second-order Møller-Plesset perturbation theory. Electronic structures and atoms-in-molecules (AIM) analysis of the interface region indicated that the glycine tends to establish chemical bonds with the MOF-5. Furthermore, a strong interaction was observed between the tripeptide and MOF-5, mimicking the behavior of realistic biological systems. These results pave the way for further realistic investigations into the biomolecular‒nanostructured material complexes for the purpose of developing nano-scaled drug delivery systems.