Introduction: Low-energy helium-neon (He-Ne) laser beam lightis used in combination with sodium hypochlorite (Na2HOCl3) for clinical purposes. Regarding this, the present study aimed to investigate the effect of He-Ne laser (632.8 nm) and sodium hypochlorite on the calf thymus double-stranded deoxyribonucleic acid (ctdsDNA) molecule.  Materials and Methods: For the purpose of the study, ctdsDNA...

Human serum albumin (HSA) is the most abundant protein in the blood plasma. Molecular dynamics simulations of subdomain IIA of HSA and its complex with salicylic acid (SAL) were performed to investigate structural changes induced by the ligand binding. To estimate the binding affinity of SAL molecule to subdomains IB and IIA in HSA protein, binding free energies were calculated using the Molecu...

In this study, the structures, the IR spectroscopy, and the electronic properties of AunCum (n+m≤5) bimetallic clusters were studied and compared with those of pure gold and copper clusters using the generalized gradient approximation (GGA) and exchange correlation density functional theory (DFT). The study of an O2-AunCum system is important to identify the promotion effects of each of the two...

Adsorption of CO molecule on the Vanadium surface has been studied by using of the DFT method with LANL2DZ,6-31G* and 6-31G** basis sets by GGA approximation of theory. Using periodic first principles simulations we investigate the interaction of oxygen molecule with regular V (100) surface. The limitation of this approach is the use of thin metallic slabs with a limited range for their coverag...

The synthesis of [Cu3O(OAc)6(H2O)3]Cl.CH3OH.6H2O is described. The X-ray crystallographic study of thecomplex revealed an isosceles triangle of copper atoms with a triply bridging oxo atom nearly in the plane of thetriangle. The coordination sphere around each metal center is close to distorted octahedral and the central{Cu3(μ3-O)} core is planar. Every two copper atoms were connected to each o...

The adsorption of the H2S molecule on the undoped and N-doped TiO2 anatase supported Au nanoparticles were studied using density functional theory calculations. The adsorption of H2S on both Au and TiO2 sides of the nanoparticle was examined. On the TiO2 side, the fivefold coordinated titanium site was found to be the most favorable binding site, giving rise to the strong interaction of H2S wit...