objective(s): vinblastine is antimitotic, anticancer medicine that disturbs normal microtubule formation and favours depolymerisation. structural study and finding the active site of vinblastine are the targets of this research.   materials and methods: vinblastine was optimized in vacuum and then in different solvents by density functional theory (dft) method. nuclear magnetic resonance (nmr) ...

in this study, we present the work on the physicochemical interaction between the anti-cancer alkaloidberberine (brb) and dna with the purpose of designing drugs that interact more with dna. molecularmodeling on the complex formed between berberine and dna presented that this complex was undeniablyfully able of participating in the formation of a stable intercalation site. besides, the molecula...

in this research, we report the results of dft calculations using xc-hybrid functional, b3lyp and employ nbo interpretation to investigate the stereoelectronic effects. electrostatic and steric impacts on the conformational properties of 1,2-difluorodiazene (1), 1,2-dichlorodiazene (2) and 1,2-dibromodiazene (3) are also studied. factors determining the thermodynamically stable molecular struct...

The structure of fluids confined by planar walls is studied using density functional theory. The density functional used is a generalized form of the hypernetted chain (HNC) functional which contains a term third order in the density. This term is chosen to ensure that the modified density functional gives the correct bulk pressure. The proposed density functional applied to a Lennard-Jones...

the present work reports the detailed b3lyp/6-311++g(d,p) study of most stable transand cisconfigurations photoisomerization in the core system of computational photochemistry-the 5,5'-disubstituted-1,1'-azobis (tetrazole) molecules. all computations were carried out in gas phase attemperature 293.15 k and pressure 1 atm. firstly; the potential energy surface (pes) of the groundstate ...

despite its numerous potential applications, two-dimensional monolayer graphyne, a novel form of carbon allotropes with sp and sp2 carbon atoms, has received little attention so far, perhaps as a result of its unknown properties. especially, determination of the exact values of its elastic properties can pave the way for future studies on this nanostructure. hence, this article describes a dens...

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...

the density and polarization profiles of the dipolar hard ellipsoids confined between hard walls are studied using the density functional theory (dft). the hyper-netted chain (hnc) approximation is used to write excess grand potential of the system with respect to the bulk value. the number density is expanded up to zero and first order in polarization to find the results. for the zero order in...

stabilizations and atomic level quadrupole coupling constant (cq) properties have been investigated for graphene–like monolayers (g–monolayers) of boron nitride (bn), boron phosphide (bp), aluminum nitride (aln), and aluminum phosphide (alp) structures. to this aim, density functional theory (dft) calculations have been performed to optimize the model structures and also to evaluate the cq para...

to explore the possibility of using graphene based biosensor, adsorption of hydrogen peroxide on graphene has been investigated using density functional theory. the electronic properties of defect free and defective graphene in the presence of different number of hydrogen peroxide have been studied. the graphene with the most stable configuration defect named as sw defect is considered. the hig...