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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
Tue Mar 30 2021
Journal Name
Journal Of Economics And Administrative Sciences
Measuring the Use of Social Media Networks (SMNs) in Knowledge Sharing, by Using Social Cognitive Theory (SCT) A Study Conducted in Some of Iraqi Universities
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   SMNs like Facebook, YouTube, Twitter, WhatsApp,..etc. are among the most popular sites on the Internet. These sites can provide a powerful means of sharing, organizing, finding information and knowledge. The popularity of these sites provides an opportunity to measure the use them in knowledge sharing, which needs a special scale, but unfortunately, there is no special scale for that. Thus, this study supposes to use SCT as a scale to measure the use of SMNs in electronic knowledge sharing due to it has been used to measure knowledge sharing with its traditional form. This study can help the decision-makers to use these SMNs to share the academics’ knowledge in educational institutes to the communi

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Publication Date
Tue Jan 31 2017
Journal Name
Journal Of Engineering
A Study on the Removal of Direct Blue 71 Dye From Textile Wastewater Produced From State Company of Cotton Industries by Electrocoagulation Using Aluminum Electrodes
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The removal of direct blue 71 dye from a prepared wastewater was studied employing batch electrocoagulation (EC) cell. The electrodes of aluminum were used. The influence of process variables which include initial pH (2.0-12.0), wastewater conductivity (0.8 -12.57) mS/cm , initial dye concentration (30 -210) mg/L, electrolysis time  (3-12) min, current density (10-50) mA/cm2   were studied in order to maximize the color removal from wastewater. Experimental results showed that the color removal yield increases with increasing pH until pH 6.0 after that it decreased with increasing pH. The color removal increased with increasing current density, wastewater conductivity, electrolysis time, and decreased with increasing the concen

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Publication Date
Mon Feb 13 2023
Journal Name
International Conference Of Computational Methods In Sciences And Engineering Iccmse 2021
Management of the flood disaster and assessment their damaged areas using remote sensing and GIS techniques: A case study of Tigris River – Maysan Governorate, Iraq
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Publication Date
Wed Aug 26 2020
Journal Name
Iraqi Journal Of Agricultural Sciences
COMPARISON THE ACCURACY OF COMPUTING POINT COORDINATS BETWEEN DIFFERENT INSTRUMENTS AND APPLICATIONS OF GPS
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The study was aimed to determine the coordinates of  the points were measured by different ways and different instruments, the most precise way using the differential global positioning system (DGPS) that will be the reference measurements in comparison, less precise way using navigator GPS. Google earth (pro.), and the other applications of GPS mobile ( Samsung and I-phone). In this research (8 points) were chosen that are occasional in location. The comparison of the different observations can give us an idea of ​​the extent to which the accuracy of the observations differs from the different devices used in the observing, as well as through the knowledge of the best device and the best way to measure coordinates accurately t

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Publication Date
Sat Nov 22 2025
Journal Name
Journal Of Baghdad College Of Dentistry
Effect of canal dryness and flaring on the accuracy of two electronic apex locators
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Background: This in vitro study evaluated the effect of canal dryness and flaring on the accuracy of two electronic apex locators for working length (WL) determination. Materials and methods: Sixty extracted teeth were used, after access opening was done, the occlusal surface was flattened to create stable reference point. The teeth were randomly divided into two equal main groups of flared and unflared group each one of 30 teeth. The flaring was done with Gates Glidden drills. The two main groups were further subdivided into two subgroups: dry canal and wet canal using 5.25% sodium hypochlorite groups, Electronic WL of each sample was determined using both Root ZX and i-Root apex locator. Consequently, histologic WL was determined by shav

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Publication Date
Mon Jul 18 2022
Journal Name
Bmc Public Health
Children’s rates of COVID-19 vaccination as reported by parents, vaccine hesitancy, and determinants of COVID-19 vaccine uptake among children: a multi-country study from the Eastern Mediterranean Region
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Abstract<sec> <title>Background

Huge efforts are being made to control the spread and impacts of the coronavirus pandemic using vaccines. However, willingness to be vaccinated depends on factors beyond the availability of vaccines. The aim of this study was three-folded: to assess children’s rates of COVID-19 Vaccination as reported by parents, to explore parents’ attitudes towards children’s COVID-19 vaccination, and to examine the factors associated with parents’ hesitancy towards children’s vaccination in several countries in the Eastern Mediterranean Region (EMR).

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Publication Date
Sun Jan 01 2023
Journal Name
International Journal Of Research In Social Sciences &amp; Humanities
HRM Management Approaches, With a Focus on Employee Centric Approach: A Case Study In The Rafidain Bank In Iraq
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This research attempts to shed light on a topic that is considered one of the most important topics of HRMs management, which is the Employee centric approach by examining its philosophy and understanding . To achieve the goal, the research relied on the philosophical analytical method, which is one of the approaches used in theoretical studies. The research reached a set of conclusions, the most important of which are the theoretical studies that addressed this entry in the English language and the lack of it in the Arabic language, according to the researcher's knowledge. The research reached a set of recommendations, the most important of which was that this approach needs more research, analysis and study at the practical and th

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Publication Date
Wed Sep 01 2021
Journal Name
Baghdad Science Journal
Fuzzy-assignment Model by Using Linguistic Variables
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      This work addressed the assignment problem (AP) based on fuzzy costs, where the objective, in this study, is to minimize the cost. A triangular, or trapezoidal, fuzzy numbers were assigned for each fuzzy cost. In addition, the assignment models were applied on linguistic variables which were initially converted to quantitative fuzzy data by using the Yager’sorankingi method. The paper results have showed that the quantitative date have a considerable effect when considered in fuzzy-mathematic models.

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Publication Date
Fri Jan 01 2021
Journal Name
Special Exercises For Offensive Tactical Skills And Their Impact On Developing The Speed And Accuracy Of Some Basic Skills In Youth Football
SPECIAL EXERCISES FOR OFFENSIVE TACTICAL SKILLS AND THEIR IMPACT ON DEVELOPING THE SPEED AND ACCURACY OF SOME BASIC SKILLS IN YOUTH FOOTBALL
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Publication Date
Mon Jun 19 2017
Journal Name
Arabian Journal For Science And Engineering
A New Method to Tune a Fractional-Order PID Controller for a Twin Rotor Aerodynamic System
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