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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
Thu Nov 19 2020
Journal Name
Iop Conference Series: Materials Science And Engineering
Enhanced Multistage RSA Encryption Model
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Publication Date
Sun Dec 10 2017
Journal Name
Al-academy
Technical Variation in Scientific Model
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The present study tackles the scientific model and the mechanisms of operating in the formation of the image of the artistic work to create a scene that cares for the aesthetic decoration through raw and techniques and employing them to express the aesthetic values that care for what is not familiar and deviation from the familiar in the visual exhibition and the care for the employment of the technical abilities, lighting, and sound as well as the employment of multiple materials. The research presents the objectives of his study in the exhibition hall of Natural History Museum (University of Baghdad) to create an aesthetic and expressive state at the same time. Then, in the theoretical framework the researcher traces the experiments of

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Publication Date
Tue Nov 01 2022
Journal Name
Standards
Observation of a Signal Suppressing Effect in a Binary Mixture of Glycol-Water Contamination in Engine Oil with Fourier-Transform Infrared Spectroscopy
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An in-depth experimental study of the matrix effect of antifreeze (ethylene glycol) and water contamination of engine oil through FT-IR spectroscopy. With a comparison of the percent by volume concentration of contaminated fresh 15W-40 engine oil, there appeared to be a noticeable reduction in the O–H stretching signal in the infrared spectrum when ethylene glycol based antifreeze was included as a contaminant. The contaminants of distilled water, a 50/50 mixture of water and commercial ethylene glycol antifreeze, and straight ethylene glycol antifreeze were compared and a signal reduction in the O–H stretch was clearly evident when glycol was present. Doubling the volume of the 50/50 mixture as compared to water alone still res

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Publication Date
Wed Aug 30 2023
Journal Name
Al-kindy College Medical Journal
Approach to Manage Congenital Absence of Anterior Cruciate Ligament in a 13 years old Patient – A Rare Case Report of Eastern India
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Congenital absence of anterior cruciate ligament is highly uncommon occurrence. It has since been documented as a standalone anatomical entity or, more frequently, in conjunction with other congenital anomalies. Surgical treatment for this patient population has only been reported in very few cases. In this article, we share our experience in managing a case of unilateral congenital deficiency of anterior cruciate ligament (ACL) in a 13 years old female patient by physeal sparing arthroscopic ACL reconstruction, using All-inside technique.

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Publication Date
Wed Dec 30 2020
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
The effect of salary Domiciliation in the rate of return on assets (ROA): Applied research of a sample of Iraqi banks
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Abstract

The research attempted to find an explanation and solution to a problem related to the fluctuation and decrease In the rate of return on assets for the research sample banks during the duration of the research, The search started from the hypothesis that, The effect of salary Domiciliation on the banking profitability of a sample of Iraqi banks participating in the salary settlement system for the period (2016-2019),The research used the descriptive historical approach, the quantitative analytical approach and the statistical approach. The research reached a set of conclusions, the most important of which is The effect of salary Domiciliation on banking profitability was achieved in three banks

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Publication Date
Fri Jan 01 2021
Journal Name
Prepodavatel Xxi Vek
Enrichment of Vocabulary and the Formation of Grammatically Correct Speech of Foreign Students When Studying the Text of a Literary Work
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Publication Date
Sat Apr 01 2017
Journal Name
Ieee Transactions On Microwave Theory And Techniques
A Millimeter-Wave Gyroelectric Waveguide Isolator
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Publication Date
Mon Mar 08 2021
Journal Name
Iraqi Journal For Electrical And Electronic Engineering
No Mobile Phobia Phenomenon _ A Review
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The No Mobile Phone Phobia or Nomophobia notion is referred to the psychological condition once humans have a fear of being disconnected from mobile phone connectivity. Hence, it is considered as a recent age phobia that emerged nowadays as a consequence of high engagement between people, mobile data, and communication inventions, especially the smart phones. This review is based on earlier observations and current debate such as commonly used techniques that modeling and analyzing this phenomenon like statistical studies. All that in order to possess preferable comprehension concerning human reactions to the speedy technological ubiquitous. Accordingly, humans ought to restrict their utilization of mobile phones instead of prohibit

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Publication Date
Sat Dec 31 2022
Journal Name
Al-kindy College Medical Journal
Arrhythmia-Induced Cardiomyopathy. A Palestinian Experience
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A 20 year-old male was admitted with a history of recurrent palpitations from 5 years. Baseline ECG revealed premature ventricular contractions (PVCs) with delta waves. Stress ECG showed short non-sustained Ventricular tachycardia (VT). Echocardiography showed moderate dilation of the left ventricle with mild reduced systolic function and Ejection fraction was estimated to be 42%. Right ventricle was mildly dilated and hypokinetic. Both atria were mildly dilated. The patient referred to CVC for EP study with possible ablation. The ablation of the focus led to complete suppression of the ectopy. Post-procedure ECG and echocardiography showed normalized rhythm and systolic function.

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Publication Date
Tue Feb 05 2019
Journal Name
Journal Of The College Of Education For Women
A trade union movement in Britain
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Labor movement is considered important in Britain because it is an international phenomenon of the feudal system and one of the flowerings of the era of the capitalist machine. At the beginning of the 18th century, the world witnessed a change and progress in many aspects of the industrial fields such as the different means of production .this era is called the industrial revolution which especially appeared in Britain and extended to other areas of the world .it leads to many changes in Europe and participated in different economic, political and cultural and social fields. and it has a very important role in progress and development but its disadvantage is that it is exploited by the capitalists to achieve their special rights .in othe

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