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

  Acinetobacter baumannii (A. baumannii ) is considered a critical healthcare problem for patients in intensive care units due to its high ability to be multidrug-resistant to most commercially available antibiotics. The aim of this study is to develop a colorimetric assay to quantitatively detect the target DNA of A. baumannii based on unmodified gold nanoparticles (AuNPs) from different clinical samples (burns, surgical wounds, sputum, blood and urine). A total of thirty-six A. baumannii clinical isolates were collected from five Iraqi hospitals in Erbil and Mosul provinces within the period from September 2020 to January 2021. Bacterial isolation and biochemical identification of isolates

This paper presents an efficient methodology to design modified evaporative air-cooler for winter air-conditioning in Baghdad city as well as using it for summer air-conditioning by adding a heating process after the humidification process. laboratory tests were performed on a direct evaporative cooler (DEC) followed by passing the air on hot water through heat exchanger placed in the coolers air duct exit. The tests were conducted on the 2nd of December /2011 when the ambient temperature was 8.1°C and the relative humidity was  (68%). The air flow rate is assumed to vary between 0.069 to 0.209 kg/s with constant water flow rate of 0.03 kg/s in the heat exchanger. The performance is reported in terms of effectiveness of DEC, satura

         To ascertain the stability or instability of time series, three versions of the model proposed by Dickie-Voller were used in this paper. The aim of this study is to explain the extent of the impact of some economic variables such as the supply of money, gross domestic product, national income, after reaching the stability of these variables. The results show that the variable money supply, the GDP variable, and the exchange rate variable were all stable at the level of the first difference in the time series. This means that the series is an integrated first-class series. Hence, the gross fixed capital formation variable, the variable national income, and the variable interest rate

This study was conducted to prepare protein concentrates from AL-Zahdidate’s pits by using alkaline methods where the chemical composition of the pits were (7.30, 1.04, 5.80, 8.68 and 77.19) % for each of the moisture, ash, protein, fat and carbohydrates respectively and the chemical composition of the concentrate protein was (6.62, 4.10, 26.70, 0.93, and 58.65) % respectively. The content of protein concentrate from the metallic elements (144.07, 25.11, 15.02, 0.49, 0.59, 0.27, 0.22 and 234.6) mg/ 100 g each of potassium, magnesium, calcium, iron, manganese, copper, zinc and phosphorus respectively. The results of SDS-PAGE showed five bands with weights molecular ranged between 11000-70000 Dalton. Give the biscuit which contain protei

A nano manganese dioxide (MnO₂) was electrodeposited galvanostatically onto a carbon fiber (CF) surface using the simple method of anodic electrodeposition. The composite electrode was characterized by field emission scanning electron microscopy (FESEM), and X-ray diffraction (XRD). Very few studies investigated the efficiency of this electrode for heavy metals removal, especially chromium. The electrosorption properties of the nano MnO₂/CF electrode were examined by removing Cr(VI) ions from aqueous solutions. NaCl concentration, pH, and cell voltage were studied and optimized using the Box-Behnken design (BDD) to investigate their effects and interactions on the electrosorption process. The results showed that the

An optimization calculation is made to find the optimum properties of combined quadrupole lens which consists of electrostatic and magnetic lens. Both chromatic and spherical aberration coefficients are reduced to minimum values and the achromatic aberration is found for many cases. These calculations are achieved with the aid of transfer matrices method and using rectangular model of field distribution, where the path of charged-particles beam traversing the field has been determined by solving the trajectory equation of motion and then the optical properties for lens have been computed with the aid of the beam trajectory along the lens axis. The computations have been concentrated on determining the chromatic and spher

Mixing aluminum nitrate nonahydrate with urea produced room temperatures clear colorless ionic liquid with lowest freezing temperature at (1: 1.2) mole ratio respectively. Freezing point phase diagram was determined and density, viscosity and conductivity were measured at room temperature. It showed physical properties similar to other ionic liquids. FT-IR,UV-Vis, 1H NMR and 13C NMR were used to study the interaction between its species where - CO ??? Al- bond was suggested and basic ion [Al(NO3)4]? and acidic ions [Al(NO3)2. xU]+ were proposed. Water molecule believed to interact with both ions. Redox potential was determined to be about 2 Volt from – 0.6 to + 1.4 Volt with thermal stability up to 326 ?.