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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 Aug 01 2017
Journal Name
Journal Of Economics And Administrative Sciences
Post a reflection on the capabilities of personnel programs A prospective study of a sample of the views of the staff at the Ministry of Higher Education and Scientific Research
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            This research aims to know the role and impact of participation in the capabilities of human resources programs, and for the purpose of measuring it has been determined the dimensions of these two variables by relying on standards for this purpose, was chosen as the Ministry of Higher Education and Scientific Research / device supervision and scientific calendar as one of the important departments in the ministry and includes a large number of individuals at different organizational levels for the purpose of answering a questionnaire prepared for the purpose of measurement and access to the results and the achievement of the objectives of the research and which ha

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Publication Date
Sun Jul 20 2025
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Using a 3D Chaotic Dynamic System as a Random Key Generator for Image Steganography
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In today's digital era, the importance of securing information has reached critical levels. Steganography is one of the methods used for this purpose by hiding sensitive data within other files. This study introduces an approach utilizing a chaotic dynamic system as a random key generator, governing both the selection of hiding locations within an image and the amount of data concealed in each location. The security of the steganography approach is considerably improved by using this random procedure. A 3D dynamic system with nine parameters influencing its behavior was carefully chosen. For each parameter, suitable interval values were determined to guarantee the system's chaotic behavior. Analysis of chaotic performance is given using the

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Publication Date
Fri May 31 2019
Journal Name
Journal Of Engineering
A Comparative Study of Various Intelligent Algorithms based Path Planning for Mobile Robots
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In general, path-planning problem is one of most important task in the field of robotics. This paper describes the path-planning problem of mobile robot based on various metaheuristic algorithms. The suitable collision free path of a robot must satisfies certain optimization criteria such as feasibility, minimum path length, safety and smoothness and so on. In this research, various three approaches namely, PSO, Firefly and proposed hybrid FFCPSO are applied in static, known environment to solve the global path-planning problem in three cases. The first case used single mobile robot, the second case used three independent mobile robots and the third case applied three follow up mobile robot.  Simulation results, whi

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Publication Date
Fri Dec 01 2017
Journal Name
Journal Of Computational And Theoretical Nanoscience
Three-Dimensional Seismic Response Analysis for a Rockfill Dam
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Publication Date
Thu Mar 02 2023
Journal Name
8th Engineering And 2nd International Conference For College Of Engineering – University Of Baghdad: Coec8-2021 Proceedings
Using WO3/AlPO4 as a solid catalyst for the transesterification of waste edible oils
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AlPO4 catalysts supported with WO3 were prepared by impregnating the catalysts with ammonium metatungstate. The catalysts were checked by X-ray Diffraction (XRD), AFM, and SEM; also, the catalysts analysis was done by X-Ray (EDX). Finally, the N2 adsorption-desorption was used to measure the pore volume and surface area of the catalyst. The prepared catalyst has a surface area of 185.83 m2/g, pore volume of 0.645 cm3/g at a calcination temperature of 500°C for 3 hrs, and particle size of AlPO4 with an average of 35.36 nm. Transesterification of edible oil using WO3/AlPO4 was performed, it was observed that WO3/AlPO4 catalysts give high conversion of edible oil, and this is attributed to the high surface area, smaller particle size, and the

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Publication Date
Sun Dec 17 2017
Journal Name
Al-khwarizmi Engineering Journal
Experimental Study Using the Passive Solar Chimney for Evaporative Cooling With PCM and CFM as a Thermal Energy Storage
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      In this work, a test room was built in Baghdad city, with (2*1.5*1.5) m3  in dimensions, while the solar chimneys (SC) were designed with aspect ratio (ar) bigger than 12. Test room was supplied by many solar collectors; vertical single side of air pass with ar equals 25, and tilted 45o double side of air passes with ar equals 50 for each pass, both collectors consist of flat thermal energy storage box collector (TESB) that covered by transparent clear acrylic sheet, third type of collector is array of evacuated tubular collectors with thermosyphon in 45o instelled  in the bottom of TESB of vertical SC. The TESB was

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Publication Date
Wed Mar 01 2023
Journal Name
International Journal Of Research In Social Sciences And Humanities
The Role of Value Chain Analysis as well as Programs and Performance Budget in Reducing Waste of Public Money(Applied Study)
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Programs and performance budget represents a sophisticated method of public budget numbers, which includes all allocations to be determined for each job or activity within a government entity, which is analyzed according to their needs and costs, and this method can be applied using one of the cost accounting techniques, which is the technique of analyzing the value chain that reduces costs by avoiding activities that do not add value and enhance activities that add value to the economic entity, the current research aims to develop the budget system in government entity by using the budget of programs and performance as a tool for planning and monitoring events and activities, thereby reducing the waste of public money by reducing unnecessa

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Publication Date
Mon Jul 28 2025
Journal Name
Al–bahith Al–a'alami
The agenda of the French news agency AFP in dealing with the press image of the peaceful resistance The Great Return Marches as a model "an analytical study" “A analytical study”
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The study aimed to identify the treatment of the press image of the Great Return Marches in the French international news agency AFP by knowing the most important issues, their direction and the degree of interest in them. The study belongs to the descriptive research, and used the survey method, within the context of the content analysis method, and the researcher relied on the content analysis form tool and the interview tool to collect data. The study population is represented in the photos published by the French News Agency about the Great Return Marches during the period (end of March / 2018 until the end of November / 2019. The researcher chose an intentional sample using the Complete Census method. The study material represented

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Publication Date
Fri Dec 01 2023
Journal Name
Case Studies In Chemical And Environmental Engineering
Removal of copper from a simulated wastewater by electromembrane extraction technique using a novel electrolytic cell provided with a flat polypropylene membrane infused with 1-octanol and DEHP as a carrier
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Publication Date
Tue Jan 01 2019
Journal Name
Indian Journal Of Public Health Research & Development
Comparative Study of Hepcidin and Some Inflammatory Parameters in Pregnant Women at the Three Trimesters
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