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

One and two-dimensional hydraulic models simulations are important to specify the hydraulic characteristics of unsteady flow in Al-Gharraf River in order to define the locations that facing problems and suggesting the necessary treatments. The reach in the present study is 58200m long and lies between Kut and Hai Cities. Both numerical models were simulated using HEC-RAS software, 5.0.4, with flow rates ranging from 100 to 350 m³/s. Multi-scenarios of gates openings of Hai Regulator were applied. While the openings of Al-Gharraf Head Regulator were ranged between 60cm to fully opened. The suitable manning roughness for the unsteady state was

In this paper , an efficient new procedure is proposed to modify third –order iterative method obtained by Rostom and Fuad [Saeed. R. K. and Khthr. F.W. New third –order iterative method for solving nonlinear equations. J. Appl. Sci .7(2011): 916-921] , using three steps based on Newton equation , finite difference method and linear interpolation. Analysis of convergence is given to show the efficiency and the performance of the new method for solving nonlinear equations. The efficiency of the new method is demonstrated by numerical examples.

A high-performance liquid chromatography method was employed for the quantitative determination of ascorbic acid (AA) which called vitamin C in three types of Iraqi citrus (orange mandarin and aurantium ) and to establish this goal , evaluation of ascorbic acid degradation is so important due to its significant criticality when exposure to ordinary atmospheric conditions. The chromatographic analysis of AA was carried out after their sequential elution with KH2PO4 ( as mobile phase) by reverse-phase HPLC technique with C8 column and UV detection at 214 nm. .Bad resolutions was appeared clearly for C8 column , so another alternative condition were carried out to improve the resolution by replacement of C8 by C18 column .Statistical treat

This study focused on spectral clustering (SC) and three-constraint affinity matrix spectral clustering (3CAM-SC) to determine the number of clusters and the membership of the clusters of the COST 2100 channel model (C2CM) multipath dataset simultaneously. Various multipath clustering approaches solve only the number of clusters without taking into consideration the membership of clusters. The problem of giving only the number of clusters is that there is no assurance that the membership of the multipath clusters is accurate even though the number of clusters is correct. SC and 3CAM-SC aimed to solve this problem by determining the membership of the clusters. The cluster and the cluster count were then computed through the cluster-wise J

Social responsibility has achieved tremendous attention by academicians and practitioners to focus on social responsibility accounting. However, many studies around the globe have been conduct to measure the outcomes of social responsibility accounting. This paper presents the impact of applying the supply chain strategy (SCS) on the agribusiness field to optimize productivity and decreasing cost which will have a direct impact on the net income of the organization. The inconclusive results of earlier studies stimulated this research to social responsibility accounting-financial performance. The equivocal results of this phenomenon urge this study to investigate the role of other factors in the relationship of social responsibility accounti

This study aims to determine the impact of organization values as an independent variable across its dimensions (organization management values, organization mission values, relations management values, and environment management values) on achieve the strategic success which is the dependent variable and include its dimensions  (environmental analysis, creative thinking, strategic decision, effective implementation, and leadership capacities). The study is conducted in the Iraq Oil Ministry. It deployed the analytical descriptive approach. It focuses on the study problem enquiries throughout addressing several principal and sub-hypothesizes in regards to cause and effect relationship. To achieve this result

The research aims to determine optimal urban planning and design indicators of the urban clusters form in hot arid zones through studying of three urban areas in Baghdad, analyzing their urban indicators which include floor area ratio (FAR), urban clusters height, building density or land coverage, green areas, paved areas, shading ratio and how they affect urban temperature. The research reached the conclusion that air outdoor temperature on urban areas affected primarily by shadows casted on the ground, the effect of shaded area equals (5) times the effect of paved areas and (3.7) times the effect of green areas, this means that increasing urban clusters height in hot arid zones could minimize air outdoor temperature, building

This study aimed at some of the criteria used to determine the form of the river basins, and exposed the need to modify some of its limitations. In which, the generalization of the elongation and roundness ratio coefficient criterion was modified, which was set in a range between (0-1). This range goes beyond determining the form of the basin, which gives it an elongated or rounded feature, and the ratio has been modified by making it more detailed and accurate in giving the basin a specific form, not only a general characteristic. So, we reached a standard for each of the basins' forms regarding the results of the elongation and circularity ratios. Thus, circular is (1-0.8), and square is (between 0.8-0.6), the blade or oval form is (0.6-0