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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
Mon Oct 01 2012
Journal Name
Al–bahith Al–a'alami
Dealing of the Providers of Sport Media Content with Crises : (The Department of Media of the Ministry of Youth and Sports a Model)
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In a report by Transparency Organization in 2010, Iraq has 200 newspapers, magazines, sixty-seven radio stations and 45 satellite TV channels. The increase in these figures is measured in days or weeks and not months and years. This fact confirms the importance of studying content providers, especially youth sports content, for two reasons: the first is that young people constitute the highest percentage in Iraqi society, with all the potential involved in shaping the future aspects; the second reason is that for years sport has become an important pillar in people's lives not only in the entertainment aspect as it was seen in the past; Rather, sport has an influential presence in politi

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Publication Date
Tue Jun 01 2021
Journal Name
Journal Of Engineering
Designing a Secure Software-Defined Radio Transceiver using the Logistic Map
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The need to exchange large amounts of real-time data is constantly increasing in wireless communication. While traditional radio transceivers are not cost-effective and their components should be integrated, software-defined radio (SDR) ones have opened up a new class of wireless technologies with high security.  This study aims to design an  SDR  transceiver was built using one type of modulation, which is 16 QAM, and adding a  security subsystem using one type of chaos map, which is a  logistic map, because it is a very simple nonlinear dynamical equations that generate a random key and  EXCLUSIVE  OR with the originally transmitted data to protect data through the transmission. At th

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Publication Date
Sat Dec 02 2023
Journal Name
Journal Of Engineering
Evaluation of the Stability and Flow of Asphalt Concrete Produced with Waste Brick Tile Powder as a Filler
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The utilization of recycled brick tile powder as a replacement for conventional filler in the asphalt concrete mix has been studied in this research. This research evaluates the effectiveness of recycled brick tile powder and determines its optimum replacement level. Using recycled brick tile powder is significant from an environmental standpoint as it is a waste product from construction activities. Sixteen asphalt concrete samples were produced, and eight were soaked for a day. Samples contained 5% Bitumen, 2% to 5% brick tile powder, and conventional stone dust filler. The properties of samples were evaluated using the Marshall test. It was observed that the resistance to stiffness and deformation of asphalt concrete

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Publication Date
Fri Sep 01 2023
Journal Name
Al-khwarizmi Engineering Journal
A Study on the Effect of Multistage Toolpath in Fabricating a Customized Cranial Implant in Incremental Sheet Metal Forming
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Incremental sheet forming (ISF) process offers a high degree of flexibility in the manufacturing of different sheet parts, which makes it an ideal candidate for prototype parts as well as efficient at fabricating various customized products at low production costs compared to traditionally used processes. However, parts produced in this process exhibit notable geometrical inaccuracy and considerable thickness reduction. In this paper, the single point incremental sheet forming variant of the process has been implemented to manufacture a highly customized cranial implant starting from the computed tomography (CT) scan data of the patient's anatomy. A methodology, from the modeling to the realization of the implant, is presented and discus

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Publication Date
Thu Mar 01 2012
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
The Capability to a chive An Effective Marketing Performance In Banks: applied Study in a sample of Iraqi Banks
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The marketing of banking service is considered to be one of the impotent fields which showed a universal inebriates . He research showed the comparison between the application of marketing in ideas and application for loot government and private Iraqi bank. The research comets of four parts; Mythology / the concept and the importance of Banking Marketing / Research applichlion/ Conelnion and  recommendation.

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Publication Date
Sat Jun 04 2022
Journal Name
Al–bahith Al–a'alami
The Iraqi public's uses of digital television and cinema sites ( A field study ): Research extracted from a master's thesis
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The research problem revolves around the Iraqi public's use of digital television and cinematic websites، and their importance to the academic study and society، as it examines the public's relationship with these websites، usage habits، and the reasons for their interaction with them. And for the prevalence of this phenomenon of use، it was necessary to address the intensity، intentionality، and timing of use to theoretically root the subject of the study، which is one of the modern studies in Iraq and the Arab world. The survey approach، where the research was based on the theory of uses and gratifications that confer positivity and activity on the mass media audience.

     The researchers designed

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Publication Date
Mon May 04 2020
Journal Name
Environmental Engineering Research
Experimental and modeling study of water defluoridation using waste granular brick in a continuous up-flow fixed bed
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Contamination of surface and groundwater with excessive concentrations of fluoride is of significant health hazard. Adsorption of fluoride onto waste materials of no economic value could be a potential approach for the treatment of fluoride-bearing water. This experimental and modeling study was devoted to investigate for the first the fluoride removal using unmodified waste granular brick (WGB) in a fixed bed running in continuous mode. Characterization of WGB was carried out by FT-IR, SEM, and EDX analysis. The batch mode experiments showed that they were affected by several parameters including contact time, initial pH, and sorbent dosage. The best values of these parameters that provided maximum removal percent (82%) with the in

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Publication Date
Thu Aug 30 2018
Journal Name
Journal Of Engineering
Monitoring Land Cover Change Using Remote Sensing and GIS Techniques: a Case Study of Al-Dalmaj Marsh, Iraq
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Al-Dalmaj marsh and the near surrounding area is a very promising area for energy resources, tourism, agricultural and industrial activities. Over the past century, the Al-Dalmaje marsh and near surroundings area endrous from a number of changes. The current study highlights the spatial and temporal changes detection in land cover for Al-Dalmaj marsh and near surroundings area using different analyses methods the supervised maximum likelihood classification method, the Normalized  Difference Vegetation Index (NDVI), Geographic Information Systems(GIS),  and Remote Sensing (RS). Techniques spectral indices were used in this study to determine the change of wetlands and drylands area and of other land classes, th

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Publication Date
Thu Sep 08 2022
Journal Name
Al-khwarizmi Engineering Journal
Study of Microbial Desalination Cell Performance; Power Generation and Desalination Efficiency using Pure Oxygen in a Cathode Chamber
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Microbial Desalination Cell (MDC) is capable of desalinating seawater, producing electrical power and treating wastewater. Previously, chemical cathodes were used, which were application restrictions due to operational expenses are quite high, low levels of long-term viability and high toxicity. A pure oxygen cathode was using, external resistance 50 and 150 k Ω were studied with two concentrations of NaCl in the desalination chamber 15-25 g/L which represents the concentration of brackish water and sea water. The highest energy productivity was obtained, which amounted to 44 and 46 mW/m3, and the maximum limit for desalination of saline water was (31% and 26%) for each of 25 g / L and 15 g / L, respectively, when using an ex

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Publication Date
Sun Jul 08 2018
Journal Name
Journal Of Global Pharma Technology
Association of Insulin-Like Growth Factor 2 Apa 1 A820G (rs680) Polymorphism with Thyroid Dysfunction in a Sample Iraqi Patien
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