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

Toward functionalization of ZnO nanotubes and monolayers with 5-aminolevulinic acid drugs as possible nanocarriers for drug delivery: a DFT based molecular dynamic simulation

“…Furthermore, the obtained values of E int reveal that the interaction between the ALA and ZnONT is a chemisorption process. 105–110…”

“…Furthermore, the obtained values of E int reveal that the interaction between the ALA and ZnONT is a chemisorption process. [105][106][107][108][109][110] The incorporation of ALA into the ZnONT is accompanied by the release of a greater amount of energy rather than the adsorption onto the outer surface of the ZnONT, and the ALA drug interacts more strongly with the cavity of the ZnONT, as can be seen by comparing the interaction energy values. This mostly results from the greater surface area of the cavity compared with the outer surface, which promotes overall interactions between the drug and ZnONT cavity.…”

Identification of biomolecule-based electronic materials from a first-principles study of aliphatic amino acids

“…Considering the non-bond dispersion, calculations augmented with D3 dispersion-corrections, known as D3-BJ, were also carried out. [21][22][23] The Monkhorst-Pack k-meshes of 3 Â 5 Â 2 are used to sample the Brillouin zone for L-Val and L-Met, and Monkhorst-Pack k-meshes of 1 Â 5 Â 3 are used for L-Leu. The convergence criterion for the energy in the electronic iteration is 1.0 Â 10 À6 eV.…”

Crystallography-based exploration of non-covalent interactions for the design and synthesis of coumarin for stronger protein binding

“…Density functional theory (DFT) is a computational technique which can be used to understand the molecular properties and molecular interactions. 23,24 DFT calculations were performed to perceive the ability of protein interactions of the designed coumarin compounds. The geometry of the compounds has been optimized and used in further calculations.…”