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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
Sat Jan 01 2022
Journal Name
Journal Of Sport Sciences
The effect of using the McCarthy model according to cognitive style (rigid- flexibility) in learning some skills in artistic gymnastics for women
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The aim of the research is to identify the cognitive method (rigidity flexibility) of third-stage students in the collage of Physical Education and Sports Sciences at The University of Baghdad, as well as to recognize the impact of using the McCarthy model in learning some of skills in gymnastics, as well as to identify the best groups in learning skills, the experimental curriculum was used to design equal groups with pre test and post test and the research community was identified by third-stage students in academic year (2020-2021), the subject was randomly selected two divisions after which the measure of cognitive method was distributed to the sample, so the subject (32) students were distributed in four groups, and which the pre te

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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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Publication Date
Thu May 02 2013
Journal Name
Al-mustansiriyah
Synthesis, Spectroscopic and Biological Studies of a New some Complexes with N-Pyridine-2-Y1 methyl-benzene-1, 2-diamine.
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Publication Date
Fri Mar 15 2019
Journal Name
Journal Of The College Of Education For Women
A Cognitive Linguistic Study of the Satirical Language in Al-Hajjar's Caricatures
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The present study is a qualitative study that aims to investigate the way the Iraqi caricaturist,Dheaa Al-Hajjar uses caricatures to produce a satirical meaning humorously.Producing satire while at the same maintaining humor requires a creative thinking on the part of the caricaturist. Thus, the study examines the production of humorous satire in terms of creativity. The analysis is done from the cognitive linguistic point of view using Arthur Koestler's theory of bisociation as presented in his book The Act of Creation in 1964. The main principle on which the theory is based is that humor is created via linking (or bisociating in Koestler's terms) two habitually incompatible trains of thought in order to come up with a novel me

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Publication Date
Tue Dec 01 2015
Journal Name
Journal Of Engineering
Study the Dynamic Behavior of Rotor Supported on a Worn Journal Bearings
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In this paper, the effect of wear in the fluid film journal bearings on the dynamic behavior of rotor bearing system has been studied depending on the analytical driven of dynamic stiffness and damping coefficients of worn journal bearing. The finite element method was used to modeling rotor bearing system. The unbalance response, critical speed and natural frequency of rotor bearing system have been studied to determine the changes in these parameters due to wear. MATLAB software was used to find the analytical values of dynamic coefficients of journal bearing. The results of rotor mounted on fluid film journal bearings showed that the wear in journal bearing increases the amplitude of unbalance response and decrease critical speed, sta

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Publication Date
Sun Mar 01 2009
Journal Name
Journal Of Economics And Administrative Sciences
Use the Six Sigma technique in a solutionProblems of work (analytical study)
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The research Concentrates on modern Variable in the organizations that is 6 sigma. The field study is two of Iraqi industrial organizations, The first is state company of …………… , the other is the state company of ……

The problem of the research determines some questions and hypotheses, The data was Collected by question air, which contains 5 dimensions and (10) critical Successful factories  . 

The sample contains (42) who Works in that organizations. The points out many conclusions. The main of it, there is significant differences among the two organizations Then The research concluded with a number of important recommendations serve it's objectives .

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Publication Date
Sun Mar 31 2024
Journal Name
Iraqi Geological Journal
Exploring the Impact of Petrophysical Uncertainties on Recoverable Reserves: A Case Study
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Reliable estimation of critical parameters such as hydrocarbon pore volume, water saturation, and recovery factor are essential for accurate reserve assessment. The inherent uncertainties associated with these parameters encompass a reasonable range of estimated recoverable volumes for single accumulations or projects. Incorporating this uncertainty range allows for a comprehensive understanding of potential outcomes and associated risks. In this study, we focus on the oil field located in the northern part of Iraq and employ a Monte Carlo based petrophysical uncertainty modeling approach. This method systematically considers various sources of error and utilizes effective interpretation techniques. Leveraging the current state of a

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Publication Date
Wed May 24 2023
Journal Name
College Of Islamic Sciences
Manifestation, implicitness, and the interaction of Quranic discourse systems - a stylistic study
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Stylistics represents a modern approach in understanding the literary text through the linguistic patterns that form it. The distinctive phenomena that the text includes constitute special features in it. As well as exploring its aesthetic aspects through description and analysis at the same time. The close link between stylistics and linguistics made stylistics occupy a prominent place in modern literary criticism.
In this regard, we do not want to dwell on the different directions of stylistics. Rather, we will prolong the discussion in the study of the style as a (deviation. Aversion) from the original. Because this trend plays on the chord of the paradox between the surface structure and the deep structure, especially when the sur

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Publication Date
Thu Oct 18 2018
Journal Name
International Journal Of Research In Social Sciences And Humanities
A Linguistic study of Presupposition in Rattigan’s play ‘while the sun shines’
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As a kind of linguistic study, the study of presupposition in drama is one of captivating topic to explore, because of the capability of this topic to make people perceive the presupposition differently. Presupposition is one of the most important concepts in linguistics. It refers to the implicit inferences made in communication between people. These inferences are necessary to understand the utterances correctly. The research particularly endeavors to focus on the linguistic constructions that activate presupposition.

Publication Date
Sat Sep 30 2023
Journal Name
Journal Of The College Of Education For Women
A Pragmatic Study of Narcissism in the American Movie Big Eyes (2014)
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Narcissism is a complicated phenomenon that can be reflected in the narcissist’s language. Investigating narcissism in terms of linguistics, and pragmatics in particular, does not seem to have been given its due attention, as this study reveals. Thus, this study is an endeavor to discover how narcissism is reflected in the American movie Big Eyes (2014). It is known for introducing narcissistic behaviors. This paper aims to identify the types, motivations, and pragmatic manifestations of narcissism in the selected movie. Three pragmatic theories are chosen to scrutinize narcissism in the data: Searle’s speech acts (1969), Grice’s maxims breaching (1975), and Culppeper’s impoliteness (1996). To cope with the nature of the

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