Theoretical assessment of the solvent effect on the functionalization of Au32 and C60 nanocages with fluorouracil drug

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][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.…”

Potential anticancer and antioxidant lauric acid-based hydrazone synthesis and computational study toward the electronic properties

“…10. The signicant unscaled and scaled [37][38][39] vibrational frequencies of NBDH, NMDH, and FBDH with proposed assignments are placed in Tables S4-S6 (ESI †).…”

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

“…To evaluate the accuracy of the current computational method, the interaction energy was calculated using the high-level quantum chemistry second-order Møller–Plesset (MP2) theory during the self-consistent field calculation. 24,25…”

“…To evaluate the accuracy of the current computational method, the interaction energy was calculated using the high-level quantum chemistry second-order Møller-Plesset (MP2) theory during the self-consistent field calculation. 24,25 A finite differences method is used to calculate the elastic stiffness tensor, with each atom displaced in each direction by AE0.01 Å, a plane wave cut-off of 1000 eV, and k-point sampling of 2 Â 2 Â 2. The band structure of the amino acids is calculated using the HSE06 hybrid functional.…”