background: lipid peroxidation is a free radical-generating process which occurs on every membranous structure of the cell. free radicals are known to be involved in a number of human pathologies including atherosclerosis. the purpose of this cross-sectional study was to examine the association between pre-hypertension status and oxidative stress markers [total antioxidant capacity (tac) and ma...

In the present work, the quantum theoretical calculations of the molecular structure of the compound 2-(Cyclohexylamino)-2-oxo-1-(quinolin-4-yl)ethyl 4-Chlorobenzoate have been predicted using Density Functional Theory (DFT) in the gas phase. The geometry of the title structure was optimized by B3LYP/6-31+G* and HF/6-31+G* levels of theory. The theoretical 1H and 13C NMR chemical shift values o...

The main interaction between pyridine and zeolites leads to form a hydrogen bond between the N atom of pyridine and OH groups of zeolites. The present work reports a theoretical study about the structural, vibrational and topological properties of the charge distribution of the molecular complexes between pyridine and a series of acids sites of zeolites. The calculated structural parameters...

The main purpose of the present investigation is the study of therapeutically effect of Zotepine in schizophrenia disease treatment. In first step, the molecular structure of the said compound is optimized using density functional theory (DFT) technique by B3LYP functional method at 6-311++G(d,p) level of theory. Then the electronic properties of the title molecule are calculated using frontier...

 In this research of cis, trans and vinyl monomeric derivatives of 1,4-butadiene were studied using C20 in different temperatures by Functional density theory (DFT). To this purpose, the materials were firstly optimized geometrically, then the calculations of the thermodynamic parameters were performed on all of them. In the following, changes in parameters of energy...

  Introduction: Omp31 is animmunodominant and protective antigen conserved in Brucella species and a good candidate for vaccine design. Material & methods: The present study aimed at in silico design of the truncated Omp31 (TOmp31) using bioinformatic tools and to express the selected form in Escherichia coli (E. coli) Results and conclusion: Various bioinformatically calculated scores for the ...

The determination of gyration radius is a strong research for configuration of a Macromolecule. Italso reflects molecular compactness shape. In this work, to characterize the behavior of theprotein, we observe quantities such as the radius of gyration and the average energy. We studiedthe changes of these factors as a function of temperature for Acetylcholine receptor protein in gasphase with n...

In this research, the relationship between P-wave velocity (Vp) and Electrical Resistivity (ER) parameters with rock mass quality indices is investigated; parameters such as rock mass quality classification (Q) and modified system for sedimentary rocks, known as Qsrm. For making predictive models, about 1200 data-sets extracted from sections drilled in Seymareh and Karun 2 Dam Sites (SDS and KD...

In the present work, the quantum theoretical calculations of the molecular structure of the 1-(1, 3-Benzothiazol-2-yl)-3-(thiophene-5-carbonyl) thiourea has been predicted and are evaluated using Density Functional Theory (DFT) in gas phase. The geometry of the title compound was optimized by B3LYP/6-311+G and B3LYP/6-311+G* methods and the experimental geometrical parameters of the title compo...