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A Comparative Study for the Accuracy of Three Molecular Docking Programs Using HIV-1 Protease Inhibitors as a Model
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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 enzyme. The tested sets are composed of eight receptor-ligand complexes with high resolution crystal structures downloaded from Protein Data Bank website. Molecular dockings were applied between approved HIV-1 protease inhibitors and the HIV-1 protease using AutoDock Vina, 1-Click Docking, and DOCK6. Then, docking poses of the top-ranked solution was realized using UCSF Chimera. Furthermore, Pearson correlation coefficient (r) and coefficient of determination (r2) between the experimental results and the top scored docking results of each program were calculated using Graphpad prism V9.2. After comparing saquinavir top scored binding poses of each docking program with the crystal structure, various conformational changes were observed. Moreover, according to the relative comparison between the top ranked calculated ?Gbinding values against the experimental results, r2 value of AutoDock Vina, 1-Click Docking, and DOCK6 were 0.65, 0.41, and 0.005, respectively. The outcome of this study shows that the top scored binding free energy could not produce the best pose prediction. In addition, AutoDock Vina results have the highest correlation with the experimental results.

 

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Publication Date
Thu Nov 01 2018
Journal Name
Journal Of Economics And Administrative Sciences
Administration Diagnosis of quality of work life dimensions: A survey of a sample of employees of the Northern Gas Filling Company in Nynawa
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The primary objective of the present  research is to diagnose the most mportant imensions of quality of work life in a sample of individuals working in the Northern Gas Filling Company in Nynawa. The study sample consisted of 140 employees of the Northern Region Filling Company in even ,Through a questionnaire prepared for this purpose. The study concluded that there are five main factors that are considered to be measure of the quality of working life and are based on their importance: Empowerment, organizational health, internal work environment, motivation, development and training of workers. The study recommended that the organization should payattentio

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Publication Date
Mon Dec 30 2019
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Biodiesel production from used vegetable oil (sunflower cooking oil) using eggshell as bio catalyst
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Bio-diesel is an attractive fuel fordiesel engines. The feedstock for bio-diesel production is usually vegetable oil, waste cooking oil, or animal fats. This work provides an overview concerning bio-diesel production. Also, this work focuses on the commercial production of biodiesel. The objective is to study the influence of these parameters on the yield of produced. The biodiesel production affecting by many parameters such s alcohol ratio (5%, 10%,15 %, 20%,25%,30%35% vol.), catalyst loading (5,10,15,20,25) g,temperature (45,50,55,60,65,70,75)°C,reaction time (0-6) h, mixing rate (400-1000) rpm. the maximum bio-diesel production yield (95%) was obtained using 20% methanol ratio and 15g biocatalyst at 60°C.

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Publication Date
Wed Sep 30 2020
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
The Impact of Earnings Quality using the Sustainability model (Persistence) and predictability in the Continuity of the Banks: بحث تطبيقي في عينة من المصارف التجارية المدرجة في سوق العراق للاوراق المالية
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The research aims to measure the extent of the impact of Earnings quality in the continuity of the company for a sample of private commercial banks listed on the Iraq Stock Exchange. The research sample included (15) of the listed commercial banks that continue to issue their financial statements for the period from (2009-2018).The research relied on three main models of measurement and on four steps. The first step is to measure the Persistence (Earnings Quality) by Depending the sustainability model. While the second step included measuring the Predictability of accounting profits by deriving the square root of the disparity of the estimation error from the first model Persistence (Earnings Quality), and the third step included

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Publication Date
Sun Sep 22 2019
Journal Name
Baghdad Science Journal
New record of three species of Leeches (Annelida:Hirudinea) in Al-Hindyia River / Babil Province / Iraq
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In this study, a total of 209 individuals of leeches were collected from Al-Hindyia River / Babil Province. 116 individuals were identified as Erpobdella octaculata (Linnaeus, 1758), 50 individuals as Erpobdella punctata (Leidy,1870) and  43 individuals as Hemiclepsis marginata (Müller, 1774).  Four samples were collected monthly during a period from February to June 2018. Some physical and chemical water properties were also examined, including air and water temperature, potential of hydrogen pH, Electrical Conductivity EC, Total Dissolved Solid TDS, Dissolved Oxygen DO, and the Biological Oxygen Demand BOD₅.  Air and water temperature were r

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Publication Date
Mon Jul 05 2010
Journal Name
Evolutionary Algorithms
Variants of Hybrid Genetic Algorithms for Optimizing Likelihood ARMA Model Function and Many of Problems
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Optimization is essentially the art, science and mathematics of choosing the best among a given set of finite or infinite alternatives. Though currently optimization is an interdisciplinary subject cutting through the boundaries of mathematics, economics, engineering, natural sciences, and many other fields of human Endeavour it had its root in antiquity. In modern day language the problem mathematically is as follows - Among all closed curves of a given length find the one that closes maximum area. This is called the Isoperimetric problem. This problem is now mentioned in a regular fashion in any course in the Calculus of Variations. However, most problems of antiquity came from geometry and since there were no general methods to solve suc

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Publication Date
Tue Apr 26 2011
Journal Name
Evolutionary Algorithms
Variants of Hybrid Genetic Algorithms for Optimizing Likelihood ARMA Model Function and Many of Problems
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Publication Date
Sat Dec 28 2019
Journal Name
Journal Of Mechanics Of Continua And Mathematical Sciences
NEW ROBUST ESTIMATOR OF CHANGE POINT IN SEGMENTED REGRESSION MODEL FOR BED-LOAD OF RIVERS
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Publication Date
Tue Jan 01 2019
Journal Name
Technologies And Materials For Renewable Energy, Environment And Sustainability: Tmrees19gr
Theoretical study for the calculation of some attenuation parameters of polymeric composites
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Publication Date
Wed Dec 13 2017
Journal Name
Al-khwarizmi Engineering Journal
Experimental Study of the Effect of Condenser Tubes Distribution for Domestic Refrigerator
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The performance of a condenser in a domestic refrigerator system without wires and a condenser with a novel design consisted of number of loops as elliptical shape is investigated experimentally in this work. The experiment was conducted with a refrigerator designed to work with HFC134a, under no load and with loads of (1.5,3 and 12 liters of water). In particular, the effects of shape change of the condenser were very important in heat transfer enhancement and reduce of the frictional loss as a result of reducing the pressure drop in the condenser. The results shown that compressor work decreases with elliptical condenser about (8.6% to 11.3%), and then the power consumption decreases also. The performance of household refrigerator with

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Publication Date
Tue Dec 01 2015
Journal Name
Journal Of Economics And Administrative Sciences
Organizational Red Tapes and their Reflections on Entrepreneurial Orientation: an Exploratory Study of a Sample of Employees in Some Organizations in the Province of Ninewah
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Organizations adopt a number of procedures and instructions in their field of activities in order to aid their resources development   and energies to serve their entrepreneurial orientations. This calls for preparing a range of mechanisms to mitigate the strictness and complexity of procedures. The ambiguity and severe  complexity  of procedures means acknowledging the loss in energy and this in turn  impedes the hopes while in the same time weakens the  enthusiasm in these organizations and an impedes the possibility to achieve continues innovation, thereby losing opportunities to the level of surrender to the risks and  assuming them to be unconquered obstacles.

There

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