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

This work examines numerically the effects of particle size, particle thermal conductivity and inlet velocity of forced convection heat transfer in uniformly heated packed duct. Four packing material (Aluminum, Alumina, Glass and Nylon) with range of thermal conductivity (from200 W/m.K for Aluminum to 0.23 W/m.K for Nylon), four particle diameters (1, 3, 5 and 7 cm), inlet velocity ( 0.07, 0.19 and 0.32 m/s) and constant heat flux ( 1000, 2000 and 3000 W/ m ²) were investigated. Results showed that heat transfer (average Nusselt number Nu_av) increased with increasing packing conductivity; inlet velocity and heat flux, but decreased with increasing particle size.Also, Aluminum average Nusselt number is about (0.85,2.

   The study have been conducted to estimated the  concentration levels of heavy metals  in samples  of solid particles residue which collected randomly from street dust that produced  with neglected municipality wastes  in Baghdad City. Samples were collecting from services and dwelling street in Elmashtal region in Resapha side and Albaya regions in Karkh side at Baghdad City, regions characterized with different activities, a qualities analysis for the compounds doing with the following tests: 1- By using soil sieves was fragmented and limited the particulates of dust especially the dangerous types which associated with dust compounds and air pollution. 2- Digesting and analyzing of samples have been

A method is developed for the determination of iron (III) in pharmaceutical preparations by coupling cloud point extraction (CPE) and UV-Vis spectrophotometry. The method is based on the reaction of Fe(III) with excess drug ciprofloxacin (CIPRO) in dilute H2SO4, forming a hydrophobic Fe(III)- CIPRO complex which can be extracted into a non-ionic surfactant Triton X-114, and iron ions are determined spectrophotometrically at absorption maximum of 437 nm. Several variables which impact on the extraction and determination of Fe (III) are optimized in order to maximize the extraction efficiency and improve the sensitivity of the method. The interferences study is also considered to check the accuracy of the procedure. The results hav

In this paper, a fusion of K models of full-rank weighted nonnegative tensor factor two-dimensional deconvolution (K-wNTF2D) is proposed to separate the acoustic sources that have been mixed in an underdetermined reverberant environment. The model is adapted in an unsupervised manner under the hybrid framework of the generalized expectation maximization and multiplicative update algorithms. The derivation of the algorithm and the development of proposed full-rank K-wNTF2D will be shown. The algorithm also encodes a set of variable sparsity parameters derived from Gibbs distribution into the K-wNTF2D model. This optimizes each sub-model in K-wNTF2D with the required sparsity to model the time-varying variances of the sources in the s

The idea of ech fuzzy soft bi-closure space ( bicsp) is a new one, and its basic features are defined and studied in [1]. In this paper, separation axioms, namely pairwise, , pairwise semi-(respectively, pairwise pseudo and pairwise Uryshon) - fs bicsp's are introduced and studied in both ech fuzzy soft bi-closure space and their induced fuzzy soft bitopological spaces. It is shown that hereditary property is satisfied for , with respect to ech fuzzy soft bi-closure space but for other mentioned types of separations axioms, hereditary property satisfies for closed subspaces of ech fuzzy soft bi-closure space.

The aim of this study was extraction of jojoba oil using different solvents. A mixture of waterhexane and water-ethanol are used as solvents to extract jojoba oil in a batch extraction process and compared with a pure solvent extraction process. The effects of particle size of crushed seeds, solvent-to-water ratio and time on jojoba oil extraction were investigated. The best recovery of oil was obtained at the boiling temperature of the solvent and four hour of extraction time. When seed particle size was 0.45 mm and a pure ethanol was used (45% yield of oil extraction), whereas, it was 40% yield of oil at 25% water-hexane mixture. It was revealed that the water-ethanol and water-hexane mixtures have an effect on the oil extraction yield. T

The extraction of iron from aqueous chloride media in presence of aluminum was studied at different kinds of extractants(cyclohexanone, tributyl phosphate, diethyl ketone), different values of normality (pH of the feed solution), agitation time, agitation speed, operating temperature, phase ratio (O/A), iron concentration in the feed, and extractant concentration]. The stripping of iron from organic solutions was also studied at different values of normality (pH of the strip solution) and phase ratio (A/O). Atomic absorption spectrophotometer was used to measure the concentration of iron and aluminum in the aqueous phase throughout the experiments.The best values of extraction coefficient and stripping coefficient are obtained under the