Flexible molecular docking is a computational method of structure-based drug design to evaluate binding interactions between receptor and ligand and identify the ligand conformation within the receptor pocket. Currently, various molecular docking programs are extensively applied; therefore, realizing accuracy and performance of the various docking programs could have a significant value. In this comparative study, the performance and accuracy of three widely used non-commercial docking software (AutoDock Vina, 1-Click Docking, and UCSF DOCK) was evaluated through investigations of the predicted binding affinity and binding conformation of the same set of small molecules (HIV-1 protease inhibitors) and a protein target HIV-1 protease enzy

The removal of direct blue 71 dye from a prepared wastewater was studied employing batch electrocoagulation (EC) cell. The electrodes of aluminum were used. The influence of process variables which include initial pH (2.0-12.0), wastewater conductivity (0.8 -12.57) mS/cm , initial dye concentration (30 -210) mg/L, electrolysis time  (3-12) min, current density (10-50) mA/cm2   were studied in order to maximize the color removal from wastewater. Experimental results showed that the color removal yield increases with increasing pH until pH 6.0 after that it decreased with increasing pH. The color removal increased with increasing current density, wastewater conductivity, electrolysis time, and decreased with increasing the concen

Density functional theory (DFT) with B3LYP level and 6-311G[Formula: see text] basis sets for light atoms like N and O and SDD basis sets for heavy atoms like Sn is used to examine the interaction of tin dioxide nanocrystals with nitrogen dioxide as a function of temperature from 273[Formula: see text]K to 373[Formula: see text]K through a Gaussian 09W software program. Gibbs free energy, enthalpy, and entropy of activation and reaction are calculated. The situation of transition of SnO₂ clusters toward nitrogen dioxide is investigated. According to the findings, the activation energy of SnO₂ clusters with nitrogen dioxide increases as the temperature rises (in negative value). Gauss view 0

Three isolated bacteria were examined to remove heavy metals from the industrial wastewater of the Diala State Company of Electrical Industries, Diyala-Iraq. The isolated bacteria were identified as Pseudomonas aeruginosa, Escherichia coli and Sulfate Reducing Bacteria (SRB). The three isolates were used as an adsorption factor for different concentrations of Lead and Copper (100, 150, and 200 ppm.), in order to examine the adsorption efficiency of these isolates. In addition, the effect of three factors on heavy metals adsorption were examined; temperature (25, 30, and 37 ?C), pH (3 and 4.5) and contact time (2 and 24 hrs). The results showed that the highest level of lead adsorption was obtained at 37 ?C by E. coli, P, aerugenosa and

Congenital anomalies commonly occur in humans, possibly visible. If these anomalies appear in visible parts in human body such as face, hands and feet. They may only appear after utilizing a number of special tests in order to show by means of the anomalies that occur in the internal organs of the body such as heart, stomach and kidneys.

    Research data have comprised accessible information in the anomalies birth statistics form situated of Health and Life Statistics section at the Ministry of Health and environment, where the number of anomalies births involved in the study (2603 anomalies birth) in Iraq, except Kurdistan region, at 2015. A two way-response logistic regression analysis h

The uptake of Cd(II) ions from simulated wastewater onto olive pips was modeled using artificial neural network (ANN) which consisted of three layers. Based on 112 batch experiments, the effect of contact time (10-240 min), initial pH (2-6), initial concentration (25-250 mg/l), biosorbent dosage (0.05-2 g/100 ml), agitation speed (0-250 rpm) and temperature (20-60ºC) were studied. The maximum uptake (=92 %) of Cd(II) was achieved at optimum parameters of 60 min, 6, 50 mg/l, 1 g/100 ml, 250 rpm and 25ºC respectively.

Tangent sigmoid and linear transfer functions of ANN for hidden and output layers respectively with 7 neurons were sufficient to present good predictions for cadmium removal efficiency with coefficient of correlatio

In this study, the photodegradation of Congo red dye (CR) in aqueous solution was investigated using Au-Pd/TiO2 as photocatalyst. The concentration of dye, dosage of photocatalyst, amount of H2O2, pH of the medium and temperature were examined to find the optimum values of these parameters. It has been found that 28 ppm was the best dye concentration. The optimum amount of photocatalyst was 0.09 g/75 mL of dye solution when the degradation percent was ~ 96 % after irradiation time of 12 hours, while the best amount of hydrogen peroxide was 7μl/75 mL of dye solution at degradation percent ~97 % after irradiation time of 10 hours, whereas pH 5 was the best value to carry out the reaction at the highest degradation percent. In additio