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 research aims to examine the relationship between hydrothermal alteration and mineralization (ore mineralogy) in the study area and geological structures in the deformation mechanism. The hydrothermal alteration was determined based on petrographic analysis, and ore mineralogy which was determined based on the ore microscopic analysis. The deformation mechanism is determined by paleo stress analysis using win-tensor, and the direction of principal stress on joints/veins and faults is calculated by the right-dihedron method. Hydrothermal alteration includes silicification, argillic, propylitic, and phyllic alterations; and ore mineralogy consists of stibnite, cinnabar, pyrite, chalcopyrite, sphalerite, covellite, hematite, and a

In this work, an important sugar alkynyl ether has been synthesized in two subsequent steps starting from commercially available D-galactose (3). This kind of compounds is highly significant in the synthesis of biologically active molecules such as 1,2,3-triazole and isoxazoles. In the first step, galactose (3) was reacted with acetone in the presence of anhydrous copper (II) sulfate to produce 1,2:3,4-di-O-isopropylidene-α-D-galactose (4) in good yield. The latter was reacted with excess of 3-bromoprop-1-yne in DMF in the presence of NaOH pellets to afford the target molecule 5 in a very good yield. The temperature of this step is crucial in determining the reaction yi

The main problem of this research is the delay of implementation of the investment plan projects for the period (2013-2016) and the weakness of the staff ability in the ministries and they don’t have the sufficient experience to carry out the implementation process.

Therefore, the research aims to evaluate the implementation of programs and projects of the investment plan in a manner consistent with the objectives set for them without any wasteful of efforts, time and money. And then identify the problems and obstacles to determine the deviations of the implementation of the specific for each sector according to the criteria of evaluation and the form of cost, quality, time and implementation.<

A new Schiff bases ligand 4- ((2-hyolroxy phenylimino) methyl) -2, 6-dimethoxyphenol  derived from condensation of 2- amino phenol with 4-hydroxy -3, 5-dimethoxy benzaldehyde have been synthesized and characterized by  spectroscopy,  spectra, Mass spectrum and elemental microanalysis (C.H.N). Metal Complexes with ions have been also synthesized and characterized spectroscopic methods  spectroscopy, flame atomic absorption, molar conductivity measurements and magnetic susceptibility. These studies indicate that the moler ratio  for the complexes. The complexes  showed characteristics octahedral geometry with the (O,N) ligand coordinated in bidentate mode while with  showed square planer. The enzyme activity of the ligand and i

The recent development in statistics has made statistical distributions the focus of researchers in the process of compensating for some distribution parameters with fixed values and obtaining a new distribution, in this study, the distribution of Kumaraswamy was studied from the constant distributions of the two parameters. The characteristics of the distribution were discussed through the presentation of the probability density function (p.d.f), the cumulative distribution function (c.d.f.), the ratio of r, the reliability function and the hazard function. The parameters of the Kumaraswamy distribution were estimated using MLE, ME, LSEE by using the simulation method for different sampling sizes and using preli

One of the major problems facing the road construction engineer is the collapsible granular soil which may be used for embankment construction. Problems appears when such compacted soil come in touch with water, it exhibits cracking and uncontrolled settlement. Collapsible soils are defined as any unsaturated soil that goes through a radical rearrangement of practice and great loss of volume upon wetting, with or without additional loading. An attempt has been made in this investigation to stabilize the collapsible soil of Nasiriya with asphalt emulsion. Specimens of pure and asphalt emulsion stabilized soil have been prepared using optimum fluid content and tested. The first group of specimens of (60x60x20) cm have been tested for direct s

Abstract

The purpose of this research is to develop a proposed framework for achieving the Integration of the Target Cost and Resource Consumption Accounting Techniques and to show the role they play in reducing products costs and supporting the competitive advantage to cope with contemporary changes. To achieve this goal, the researchers followed the analytical method using the statistical questionnaire as a means of collecting data from the research sample include accounting, administrative, technical, engineering staffs and others. The research sample consists of (56) individuals and for the purpose of conducting statistical analysis of the data and testing hypotheses, the statistical program (SPSS) wa