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, multilayer nanostructures were prepared from two metal oxide thin films by dc reactive magnetron sputtering technique. These metal oxide were nickel oxide (NiO) and titanium dioxide (TiO2). The prepared nanostructures showed high structural purity as confirmed by the spectroscopic and structural characterization tests, mainly FTIR, XRD and EDX. This feature may be attributed to the fine control of operation parameters of dc reactive magnetron sputtering system as well as the preparation conditions using the same system. The nanostructures prepared in this work can be successfully used for the fabrication of nanodevices for photonics and optoelectronics requiring highly-pure nanomaterials.

Convection heat transfer in a horizontal channel provided with metal foam blocks of two numbers of pores per unit of length (10 and 40 PPI) and partially heated at a constant heat flux is experimentally investigated with air as the working fluid. A series of experiments have been carried out under steady state condition. The experimental investigations cover the Reynolds number range from 638 to 2168, heat fluxes varied from 453 to 4462 W/m², and Darcy number 1.77x10^-5, 3.95x10^-6. The measured data were collected and analyzed. Results show that the wall temperatures at each heated section are affected by the imposed heat flux variation, Darcy number, and Reynolds number variation. The var

New Fe(II),Co(II),Ni(II),Cu(II) and Zn(II) Schiff base complexes which have the molar ratio 2:1 metal to ligand of the general formula [M2( L) X4] (where L=bis(2-methyl furfuraldene)-4-4`-methylene bis(cyclo-hexylamine) ) were prepared by the reaction of the metal salts with the ligand of Schiff base derived from the condensation of 2:1 molar ratio of 2-acetyl furan and 4-4`-methylene bis (cyclohexylamine). The complexes were characterized by elemental analysis using atomic absorption spectrophotometer ,molar conductance measurements, infrared, electronic spectra,and magnetic susceptibility measurement. These studies revealed binuclear omplexes. The metal(II) ion in these complexes have four coordination sites giving the most ex

In this work, metal oxide nanostructures, mainly copper oxide (CuO), nickel oxide (NiO), titanium dioxide (TiO2), and multilayer structure, were synthesized by the DC reactive magnetron sputtering technique. The effect of deposition time on the spectroscopic characteristics, as well as on the nanoparticle size, was determined. A long deposition time allows more metal atoms sputtered from the target to bond to oxygen atoms and form CuO, NiO, or TiO2 molecules deposited as thin films on glass substrates. The structural characteristics of the final samples showed high structural purity as no other compounds than CuO, NiO, and TiO2 were found in the final samples. Also, the prepared multilayer structures did not show new compounds other than th

Schiff base ligand (H2CANPT) was prepared by two steps: first, by the condensation of curcumin with 4-amino antipyrin produces4,4'-(((1E,3Z,5Z,6E)-1,7-bis(4-hydroxy-3- methoxyphenyl)hepta-1,6-diene-3,5-diylidene)bis(azanylylidene))bis(1,5-dimethyl-2-phenyl- 1,2-dihydro-3H-pyrazol-3-one) (CANP). Second, by the condensation of (CANP) with L-tyrosine produces2,2'-(((3Z,3'Z)-(((1E,3Z,5Z,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta 1,6-diene-3,5-diylidene)bis(azanylylidene))bis(1,5-dimethyl-2-phenyl-1,2-dihydro-3-H-pyrazole- 4-yl-3-ylidene))bis(azanylylidene))bis(3-(4-hydroxyphenyl)propanoic acid) (H2CANPT). The resulted Schiff comported as hexadentate coordinated with (N4O2) atoms, then it was treated with some transition and non-transaction met

Bootstrap is one of an important re-sampling technique which has given the attention of  researches recently. The presence of outliers in the original data set may cause serious problem to the classical bootstrap when the percentage of outliers are higher than the original one. Many methods are proposed to overcome this problem such  Dynamic Robust Bootstrap for LTS (DRBLTS) and Weighted Bootstrap with Probability (WBP). This paper try to show the accuracy of parameters estimation by comparison the results of both methods. The bias , MSE and RMSE are considered. The criterion of the accuracy is based on the RMSE value since the method that provide us RMSE value smaller than other is con

Background: The evaluation of the chronological age is a practical method in crime investigation field that assists in identifying individuals to treat them as underage or adult. This study aimed to assess the stages of third molars mineralization in relation to chronological age of Iraqi individuals, determine the gender differences and arches (maxillary/mandibular) differences.

Materials and Methods: A total of 300 orthopantomograms of orthodontic patients were collected according to specific criteria and evaluated visually. The developmental stages of maxillary and mandibular third molars were determined according to Demirjian method. T

No country in the world has an ancient heritage of its own. It represents the product of the civilizations left behind by previous eras. It represents the development of urban life and its capital of the interest of its people in the field of construction and reconstruction. The urban heritage and its associated arts may seem to be a material heritage at first glance, but it is not free from the spiritual side. Therefore, the nations in different parts of the earth cherish it and care for it with all due diligence, because it mixes with its history, memories and emotions.
This research discusses the use of local environment materials in the production of urban fabric constituents. I