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

In this work, the calculation of matter density distributions, elastic charge form factors and size radii for halo 11Be, 19C and 11Li nuclei are calculated. Each nuclide under study are divided into two parts; one for core part and the second for halo part. The core part are studied using harmonic-oscillator radial wave functions, while the halo part are studied using the radial wave functions of Woods-Saxon potential. A very good agreement are obtained with experimental data for matter density distributions and available size radii. Besides, the quadrupole moment for 11Li are generated.

In this work, effects of using different evaporative cooling pads (ECPs) on the energetic and exergetic efficiency of a direct evaporative air cooler (DEAC) have been theoretically and experimentally investigated. Three types of ECPs were used, i.e., honeycomb cellulose cooler pad (HCCP), shading-cloth cooler pad (SCCP), and aspen wood wool cooler pad (AWWCP). For SCCP and AWWCP, a 3-cm pad thickness was used, while for the HCCP, three different values of pad thickness were used, i.e., 3, 5, and 7 cm. Tests were carried out using air velocities of 8, 14, and 19 m/s, measured at the DEAC outlet. Engineering equation solver (EES) used for performing the required calculations of the various parameters affecting the thermal performance of the D

       The study aimed to determine the extent of market knowledge in the companies researched, as if market knowledge is qualified to lead the companies researched to achieve marketing performance , for this purpose, formulated hypotheses of the study in three hypotheses, the first major hypothesis "there is a correlation with significance of market knowledge to improve the marketing performance  , "while the second major hypothesis, "there is a significant moral influence of market knowledge to improve the marketing performance  " these hypotheses targeting to determine the role played by market knowledge in the leadership of companies researched to achieve improvement in marketing perfor

In this work, the calculation of matter density distributions, elastic charge form factors and size radii for halo 11Be, 19C and 11Li nuclei are calculated. Each nuclide under study are divided into two parts; one for core part and the second for halo part. The core part are studied using harmonic-oscillator radial wave functions, while the halo part are studied using the radial wave functions of Woods-Saxon potential. A very good agreement are obtained with experimental data for matter density distributions and available size radii. Besides, the quadrupole moment for 11Li are generated.

In this research, the effect of each of the concentrations ( Nd⁺³) was studied (N) the thickness of the thin disk (d) the number of times that the pumping beam passes through the effective medium of this laser (M_p) the reflectivity of the laser output mirror (R ₂₎ The losses of the effective medium (L) and the pumping power used in achieving the reverse qualification (P_P) on each of the pumping threshold capacities (P_p.th) and the output power of the laser (P_out) and the efficiency (ŋ) in Nd³⁺ thin-disk lasers (TDLs) pumping quasi-three-level With continuous operation (cw), at room temperature, and in the Gaussian mode (TEM00),

We found under these opera

The present study is carried out to identify the algae in the groundwater of the three areas of Tikrit city, including (the center of Tikrit , the region of AL-Jazira , Awainat village) by nine wells, a depths ranged between 9 meter at well 8 and 110 meter at wells 3 and 5 . And examined the environmental characteristics of physical, chemical and biological factors during the study period from September 2009 to June 2010. It is obtained that wells in the study area is lower alkalinity, average it ranged (6.448-7.418). It was noted that the values of the dissolved oxygen are few and almost non-existent in some cases it ranged between (6.5-6.3)mg/l , analysis of biological oxygen demand refers to wells water (clean- very clean) average

Unused and expired pharmaceutical drugs are a novel type of organic corrosion inhibitor. They are less expensive, more effective, and less harmful than conventional organic corrosion inhibitors. This study investigated the effects of concentration, adsorption mechanism and thermodynamic parameters of enalapril malate (ENAP) as a corrosion inhibitor for carbon steel in a saline solution (3.5 % NaCl). The polarization method was used to determine the corrosion rate and inhibition efficiency. Field emission scanning electron microscopy (FE-SEM) and atomic force spectroscopy (AFM) were used to investigate the surface morphology and topography of carbon steel after immersion in both uninhibited and inhibited media for 24 h. Fourier transform inf