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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
Fri Dec 01 2023
Journal Name
Iop Conference Series: Earth And Environmental Science
A study of the Effect of Diesel Oil Contamination with Glycol on the Performance of a Diesel Engine
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Abstract<p>The performance of a diesel engine was tested with diesel oil contaminated with glycol at the engineering workshop/Department of Agricultural Machines and Equipment / College of the Agricultural Engineering Sciences at the University of Baghdad. To investigate the impact of different concentrations of glycol on the performance of a diesel engine, an experimental water-cooled four-stroke motor was utilized, with oil containing 0, 100, and 200 parts per million (ppm). Specific fuel consumption, thermal efficiency, friction power, and exhaust gas temperature were examined as performance indicators. To compare the significance of the treatments, the study employed a full randomization des</p> ... Show More
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Publication Date
Fri Dec 01 2023
Journal Name
Iop Conference Series: Earth And Environmental Science
A study of the Effect of Diesel Oil Contamination with Glycol on the Performance of a Diesel Engine
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Abstract<p>The performance of a diesel engine was tested with diesel oil contaminated with glycol at the engineering workshop/Department of Agricultural Machines and Equipment / College of the Agricultural Engineering Sciences at the University of Baghdad. To investigate the impact of different concentrations of glycol on the performance of a diesel engine, an experimental water-cooled four-stroke motor was utilized, with oil containing 0, 100, and 200 parts per million (ppm). Specific fuel consumption, thermal efficiency, friction power, and exhaust gas temperature were examined as performance indicators. To compare the significance of the treatments, the study employed a full randomization des</p> ... Show More
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Publication Date
Thu Dec 14 2023
Journal Name
4th International Conference Of Modern Technologies In Agricultural Sciences
A study of the Effect of Diesel Oil Contamination with Glycol on the Performance of a Diesel Engine
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The performance of a diesel engine was tested with diesel oil contaminated with glycol at the engineering workshop/Department of Agricultural Machines and Equipment / College of the Agricultural Engineering Sciences at the University of Baghdad. To investigate the impact of different concentrations of glycol on the performance of a diesel engine, an experimental water-cooled four-stroke motor was utilized, with oil containing 0, 100, and 200 parts per million (ppm). Specific fuel consumption, thermal efficiency, friction power, and exhaust gas temperature were examined as performance indicators. To compare the significance of the treatments, the study employed a full randomization design (CRD), with three replicates for each treatment at th

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Publication Date
Thu Apr 03 2025
Journal Name
Isa Transactions
Optimal hybrid type-3 fuzzy controller for horizontal axis wind turbines: Comparative study
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The blade pitch angle (BPA) controller is key factor to improve the power generation of wind turbine (WT). Due to the aerodynamic structural behavior of the rotor blades, wind turbine system performance is influenced by pitch angle and environmental conditions such as wind speed, which fluctuate throughout the day. Therefore, to overcome the pitch angle control (PAC) problem, high wind speed conditions, and due to type-1 and type-2 fuzzy logic limitations for handling high levels of uncertainty, the newly proposed optimal hybrid type-3 fuzzy logic controller has been applied and compared since type-3 fuzzy controllers utilize three-dimensional membership functions, unlike type-2 and type-1 fuzzy logic controllers. In this paper six differen

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Publication Date
Thu Jan 31 2019
Journal Name
Journal Of Engineering
Biological Structure in Contemporary Architecture Work of Architect Caltrava a Model
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Theoretical trends have appeared Which posed the concept of biological structures in contemporary architecture concept, Spread through the emergence of architectural production that reflect and indicate the nature of the construction structures based on the ideas and principles of biological structures in biological science: Despite the emergence of many architectural proposals that tried to explain the concept in the field of architecture, but it is not dealt with in depth and not given a comprehensive definition: So there was need to search for the concept and its beginning in the biological field as a general framework down to the field of architecture for the purpose of reducing the limits of their search framework T

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Publication Date
Mon Jun 01 2020
Journal Name
Journal Of Engineering
Studying the Microstructure of Al-Ti Alloy Prepared by Powder Metallurgy using Three Different Percentages of Ti
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The effect of different Ti additions on the microstructure of Al-Ti alloy prepared by powder metallurgy was investigated. A certain amount of Ti (10wt%, 15wt%, and 20wt%) were added to aluminium and the tests like microhardness, density, scanning electron microscope (SEM), optical microscope (OM) and X-Ray Diffraction (XRD) were conducted to determine the influence of different Ti additives on the Al-Ti alloy properties and microstructure. The results show that the grains of α-Al changed from large grains to roughly spherical and then to small rounded grains with increasing Ti content, the micro-hardness of the alloy increases with increasing Ti, and XRD results confirm the formation of TiAl3 intermetallic co

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Publication Date
Sat Jun 01 2013
Journal Name
Journal Of Economics And Administrative Sciences
Requirements of stress tests model and the possibility to apply in Iraqi banks exploratory study of the views of a sample of staff in the central Bank of Iraq .
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Abstract

This research attempt to explain the essential aspects of one important model in management of Bank risks , that is (stress testing) , which increase the concentrate on it resulting the negative affects of Global financial crisis that it accuar in 2008 to study the application possibilities in iraqian banks to enhancing the safety and financial soundness Becuase the classical tools  in Risk management don’t give clear image on Banks ability  in facing risks, hence the Basel committee on Banking supervision focusing in agreement of Basel 2,3 on stress testing when it doing the internal capital adequacy assessment process (ICAAP) .

To achieving the reseach obje

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Publication Date
Sat Jan 01 2022
Journal Name
Journal Of Algebraic Statistics
The effect of compound exercises for the arm least used in developing the accuracy of the passing skill of the handball for ages (15-17) years
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Publication Date
Mon Apr 04 2022
Journal Name
Journal Of Educational And Psychological Researches
The Degree of Implementation of the Coronavirus Prevention Standards (Covid-19) In the Kingdom Of Saudi Arabia (A COMPARATIVE STUDY BETWEEN FAMILIES OF PEOPLE WITH INTELLECTUAL DISABILITIES AND FAMILIES OF ORDINARY PEOPLE)
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The study aims to identify the degree of implementation of the coronavirus prevention standards (covid-19) in the kingdom of Saudi Arabia and compare it with the families of intellectual disabilities. The study population consisted of all families residing in the Kingdom of Saudi Arabia. To achieve the objectives of the research, the analytical descriptive approach was employed. The study sample consisted of (372) families, among them (84) families with intellectual disabilities, and (288) families without intellectual disabilities. They were chosen from the Saudi community according to what is available for collection in a simple random way, using the standard criteria for the prevention of coronavirus (Covid- 19) Prepared by the resear

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Publication Date
Tue Dec 01 2015
Journal Name
Journal Of Engineering
Civilizations and Environmental Particulars of Place in Islamic Holy Thresholds in Iraq (Alkadhumain Holy Threshold as a case study)
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Islamic shrines architecture is one of the Islamic Architectural building types. It is called (Thresholds); (Atabat) in Arabic. Thoroughbred throughout the Islamic world from the east to west. In addition, it carries the style features and peculiarities of uniqueness from the rest of the types of Islamic architecture. By virtue of the particularity of its function as tomb for important person in Islamic history. Islamic shrines architecture has grown and evolved in started from the small shrines, and then taken to widen with the evolution of time in line with the value of the event and the rituals associated with it. Some of them to became centers of large cities of the largest in many parts of the Islamic world.

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