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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
Wed Jun 01 2022
Journal Name
Journal Of The College Of Languages
Free will between Slavery and Freedom: A Study of Linda Brent in Incidents in the Life of a Slave Girl by Harriet Jacobs
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Harriet Jacobs was a writer and a reformer. As a female writer in the nineteenth century, Jacobs wrote her narrative as a means of resisting the system of slavery. She wrote her book Incidents in the Life of a Slave Girl: Written by Herself, (1842) to reflect upon the exploitation of the black people and the need to change the hierarchal attitude that governs white/black relations. She was engaged in many abolitionist events and her anti-slavery approach appeared clearly in her writings. She shares Du Bios ideas about freedom and emancipation and the need for a political and cultural change. Thus, Du Bois’s theory provides a framework for her autobiographical novel where she portrays Linda Brent, the main character, a strong wille

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Publication Date
Wed Jun 01 2022
Journal Name
Journal Of The College Of Languages (jcl)
Free will between Slavery and Freedom: A Study of Linda Brent in Incidents in the Life of a Slave Girl by Harriet Jacobs
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Harriet Jacobs was a writer and a reformer. As a female writer in the nineteenth century, Jacobs wrote her narrative as a means of resisting the system of slavery. She wrote her book Incidents in the Life of a Slave Girl: Written by Herself, (1842) to reflect upon the exploitation of the black people and the need to change the hierarchal attitude that governs white/black relations. She was engaged in many abolitionist events and her anti-slavery approach appeared clearly in her writings. She shares Du Bios ideas about freedom and emancipation and the need for a political and cultural change. Thus, Du Bois’s theory provides a framework for her autobiographical novel where she portrays Linda Brent, the main character, a strong w

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Publication Date
Tue Oct 01 2019
Journal Name
Biochem. Cell. Arch
MORPHOLOGICAL COMPARATIVE STUDY OF THE STOMACH IN THE FELIS CATUS (DOMESTIC CAT) AND SCIURUS CAROLINESIS (EASTERN GRAY SQURRIEL)
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Publication Date
Mon Aug 01 2022
Journal Name
Engineering, Technology & Applied Science Research
Castellated Beams with Fiber-Reinforced Lightweight Concrete Deck Slab as a Modified Choice for Composite Steel-Concrete Beams Affected by Harmonic Load
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The behavior investigation of castellated beams with fiber-reinforced lightweight concrete deck slab as a modified choice for composite steel-concrete beams affected by harmonic load is presented in this study. The experimental program involved six fixed-supported castellated beams of 2140mm size. Three types of concrete were included: Normal Weight Concrete (NWC), Lightweight Aggregate Concrete (LWAC), and Lightweight Fiber-Reinforced Aggregate Concrete (LWACF). The specimens were divided into two groups: the first comprised three specimens tested under harmonic load effect of 30Hz operation frequency for 3 days, then the residual strength was determined through static load application. The second group included three specimens ide

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Publication Date
Tue Jun 30 2020
Journal Name
Journal Of Economics And Administrative Sciences
Using the Critical Path Method (CPM) for scheduling the project (paving the Amil Sayid Al-Ayyam Street with a length of 1.25 km) In terms of Decresing the time
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The implementation of the concept of project scheduling in the organizations generally requires a set of procedures and requirements, So, most important of all is the understanding and knowledge of the tools and techniques which are called the methods of scheduling projects. Consequently, the projects of the municipality administration in the holy governorate of Karbala suffer from the problem of delaying their projects and chaos in the ways of implementation. To provide assistance to this directorate and to demonstrate how to schedule projects using one of the advanced scientific methods that proved their ability to schedule any project and its potential to accelerate the time of completion, as well as ease of use and effectiven

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Publication Date
Thu Feb 01 2018
Journal Name
Journal Of Engineering
A Realistic Aggregate Load Representation for A Distribution Substation in Baghdad Network
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Electrical distribution system loads are permanently not fixed and alter in value and nature with time. Therefore, accurate consumer load data and models are required for performing system planning, system operation, and analysis studies. Moreover, realistic consumer load data are vital for load management, services, and billing purposes. In this work, a realistic aggregate electric load model is developed and proposed for a sample operative substation in Baghdad distribution network. The model involves aggregation of hundreds of thousands of individual components devices such as motors, appliances, and lighting fixtures. Sana’a substation in Al-kadhimiya area supplies mainly residential grade loads. Measurement-based

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Publication Date
Sun Oct 31 2021
Journal Name
Iraqi Geological Journal
Optimizing Water Injection Performance by Using Sector Modeling of the Mishrif Formation in West Qurna-1 Oil Field, Southern Iraq
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The regular job of a reservoir engineer is to put a development plan to increase hydrocarbon production as possible and within economic and technical considerations. The development strategy for the giant reservoir is a complex and challenging task through the decision-making analysis process. Due to the limited surface water treatment facility, the reservoir management team focuses on minimizing water cut as low as possible by check the flow of formation and injected water movement through the Mishrif reservoir. In this research, a representative sector was used to make the review of water injection configuration, which is considered an efficient tool to make study in a particular area of the entire field when compared with the ful

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Publication Date
Tue Apr 09 2019
Journal Name
Journal Of The College Of Education For Women
The Role of Civil Society Institutions for the Care of Young People in Iraq ( Possibilities and constraints): A Field Study from the Point of view of University Students
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Besides the role of state institutions that come in the forefront of their priorities and obligations to provide security and development of the economy and reduce the unemployment rate and the reduction of inflation and improving education, health and others, the Community Partnership At frames what has become known as the institutions of society civil-with the state does not eliminate the role, but rather complements its role ; it is the role of civil society partner and an extension of the role of the state in the face of challenges and crises, but it may be sometimes a race role in addressing social, political and economic issues of the role played by the state, not complementary.
The highlighting the specificity of the relationsh

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Publication Date
Sun Jun 01 2025
Journal Name
Al-khwarizmi Engineering Journal
Improving Barcode Vision Scanning Process using a Drone-based Tracking PID Controller for Warehouse in Industry 4.0
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Drones play a vital role in the fundamental aspects of Industry 4.0 by converting conventional warehouses into intelligent ones, particularly in the realm of barcode scanning. Various potential issues frequently arise during barcode scanning by drones, specifically when the drone camera has difficulty obtaining distinct images due to certain factors, such as distance, capturing the image whilst flying, noise in the environment and different barcode dimensions. In addressing these challenges, this study proposes an approach that combines a proportional–integral–derivative (PID) controller with image processing techniques. The PID controller is responsible for continuously monitoring the camera’s input, detecting the difference

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Publication Date
Tue May 09 2017
Journal Name
Iraqi Journal Of Market Research And Consumer Protection
TIME MANAGEMENT AND WORK PRESSURE AND THEIR RELATIONSHIP TO ADMINISTRATIVE LEADERSHIP/ A CASE STUDY AT THE HIGHER INSTITUTE FOR ADMINISTRATIVE DEVELOPMENT OF SECURITY AND ADMINISRATIVE: TIME MANAGEMENT AND WORK PRESSURE AND THEIR RELATIONSHIP TO ADMINISTRATIVE LEADERSHIP/ A CASE STUDY AT THE HIGHER INSTITUTE FOR ADMINISTRATIVE DEVELOPMENT OF SECURITY AND ADMINISRATIVE
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The research aims to determine the strength of the relationship between time management and work pressure and administrative leadership, where he was taken a sample of (47) of the administrative leadership at the Higher Institute of security and administrative development in the Ministry of Interior was used questionnaire as a key tool in collecting data and information and analyzed the answers to the sample surveyed by using Statistical program (spss) in the arithmetic mean of the calculation and test (t) and the correlation coefficient, the research found the most important results: the existence of significant moral positive relationship between both time management and work pressure and administrative leadership, the leadership of th

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