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

Abstract

We have investigated the interactions between 5‒aminolevulinic acid (ALA) drug and ZnO nanostructures including ZnO monolayer and ZnO nanotube (ZnONT) using DFT calculations. In the context of the dispersion corrected...

Unravelling performance of honeycomb structures as drug delivery systems for the isoniazid drug using DFT-D3 correction dispersion and molecular dynamic simulations

“…A high value of interaction energy and short bonding distances demonstrate that INH was adsorbed strongly by h-SiC, and the nature of the interaction is chemisorption. 72–75 Nevertheless, our results reveal that the C–O, N–N, and C–N bond lengths and the bond angles of C–O–N and N–N–C in pristine INH were changed to 1.275 Å, 1.402 Å, 1.349 Å, 116.53° and 125.49°, respectively, in the adsorbed form. Furthermore, the binding of INH to h-SiC causes some geometrical deformations around the adsorption sites, as the Si atoms slightly protrude from the h-SiC surface, increasing the Si–C bond length from 1.80 to approximately 1.84 Å.…”

Single-layer PtSe2 adsorbed with non-metallic atoms: geometrical, mechanical, electronic and optical properties and strain effects

“…The computed results are displayed in Fig. 1(c)–(e), based on three different calculation functionals, 32 namely, GGA, GGA+ U ( U = 2.4 eV 33 ), and HSE06, respectively. Clearly, they all exhibit that single-layer PtSe 2 is a non-magnetic semiconductor, and the overall dispersion relation of band structures obtained by three different functionals is basically similar, especially for band edges, for example, the conduction band minims (CBM) are all located at Γ – M path, and valence band maxima (VBM) all appear at Γ point.…”

“…The term ‘‘ δ BSSE ’’ refers to the correction for the basis set superposition error (BSSE) brought about by incomplete basis sets. 32 According to eqn (1), if the adsorption energy is positive, it corresponds to an exothermic process, thus the system is stable. The greater the value is, the more stable the system is.…”

Single walled carbon nanotubes band gap width measurement and the influence of nitrogen doping research

“…To ensure convergence of all models, a K -point sampling of the Brillouin Zone with a 1 × 1 × 30 Monkhorst–Pack grid was selected. 24–26…”