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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 Feb 04 2019
Journal Name
Iraqi Journal Of Physics
A study of the Zn:Sn mixing ratio effect on the gas detector properties
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Semiconductor-based metal oxide gas detector of five mixed from zinc chloride Z and tin chloride S salts Z:S ratio 0, 25, 50, 75 and 100% were fabricated on glass substrate by a spray pyrolysis technique. With thickness were about 0.2 ±0.05 μm using water soluble as precursors at a glass substrate temperature 500 ºC±5, 0.05 M, and their gas sensing properties toward CH4, LPG and H2S gas at different concentration (10, 100, 1000 ppm) in air were investigated at room temperature which related with the petroleum refining industry.
Furthermore structural and morphology properties were scrutinize. Results shows that the mixing ratio affect the composition of formative oxides were (ZnO, Zn2SnO4, Zn2SnO4+ZnSnO3, ZnSnO3, SnO2) ratios ment

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Publication Date
Fri Dec 31 2021
Journal Name
Political Sciences Journal
Role of the executive in federal experiences: a study of selected models
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Receipt date:06/23/2020 accepted date:7/15/2020 Publication date:12/31/2021

Creative Commons License This work is licensed under a Creative Commons Attribution 4.0 International License

The executive authority differs from one country to another, as it differs from a federal state to another according to the nature of the applied political systems, so this research focused on federal states according to their political systems, then going into the details of the executive authority and its role In the federal states by referring to the four federal experiments

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Publication Date
Sun Feb 28 2021
Journal Name
Journal Of Economics And Administrative Sciences
The role of sports marketing in achieving the competitive superiority of the organization: a case study in a sample of the Iraqi Premier League clubs
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The organization of sporting activities at the local and international levels requires a lot of money, which has increased interest in marketing in the sports field, as it is one of the modern topics that represent the basic knowledge needed by the sports marketer and which represents one of the basic concepts to enhance the benefits and returns of sports clubs. The research problem was the weak awareness of the members of the administrative body of Iraqi sports clubs of the role of sports marketing in the dimensions of competitive superiority and not exploiting them in the optimal way that enables clubs to achieve competitive superiority. The research aims to know the role of sports marketing in competitive superi

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Publication Date
Wed Mar 29 2023
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Asphaltene Precipitation Investigation Using a Screening Techniques for Crude Oil Sample from the Nahr-Umr Formation/Halfaya Oil Field
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Many oil and gas processes, including oil recovery, oil transportation, and petroleum processing, are negatively impacted by the precipitation and deposition of asphaltene. Screening methods for determining the stability of asphaltenes in crude oil have been developed due to the high cost of remediating asphaltene deposition in crude oil production and processing. The colloidal instability index, the Asphaltene-resin ratio, the De Boer plot, and the modified colloidal instability index were used to predict the stability of asphaltene in crude oil in this study. The screening approaches were investigated in detail, as done for the experimental results obtained from them. The factors regulating the asphaltene precipitation are different fr

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Publication Date
Sun Jul 01 2018
Journal Name
Computers & Mathematics With Applications
Analytical and numerical solutions for the nonlinear Burgers and advection–diffusion equations by using a semi-analytical iterative method
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Publication Date
Fri Jun 30 2023
Journal Name
Journal Of The College Of Islamic Sciences
The translated text is a second launch of the text (Al-Kharja Al-Muwashah Al- Andalusian as an example
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Literary translation is one of the most difficult types of translation ,because it conveys feelings that differ from one person to another, and since the language constitutes an obstacle to understanding the Andalusian excerpts, the translators resorted to translating it, and this was a second start to the text, different from its first start, is said from the tongue of the Al-washah , The muwashshah is a poetic art that appeared in Andalusia after the Arabs entered it ,characterized by special system It differs from the traditional Arabic poem, as it has a beginning represented in the beginning of the muwashshah and several equal parts ending with differentrhymes.

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Publication Date
Sat Jun 29 2019
Journal Name
Journal Of The College Of Education For Women
The Repetition in Bushra Al Bustany Poetry: A Stylistic Study
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يعد التكرار من الظواهر الاسلوبية التي اتخذت دورها في بناء النص الشعري الحديث ويقوم على جملة من الاختيارات الاسلوبية لمادة دون أخرى ولصياغة لغوية دون سواها ، مما  يكشف في النهاية عن سرّ ميل هذا النص الشعري أو ذاك لهذا النمط الاسلوبي دون غيره ، وعلى الرغم من ان التكرار يعد مسألة عامة وشائعة في العمل الأدبي ، فأن الاهتمام بهذا الجانب من المنهج الاسلوبي يأتي من جهة كونه مهيمناً له ايحاءاته ودلال

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Publication Date
Sat Aug 02 2025
Journal Name
Al–bahith Al–a'alami
Evaluation in the Kurdish Media Institutions (A Descriptive Study Survey)
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The importance of evaluation depends on many institutions, whether governmental or private, including media institutions, rely on the list to evaluate the weight of things and appreciation, as well as judging things, achievements, and everything related to the institution is concerned. Because through evaluation, institutions can recognize weaknesses and strengths. It is also an effective tool for management review, through which the institution can review everything related to planning and decision-making, leadership, incentives and other administrative matters.

Therefore, this study attempts to shed light on the evaluation process, its basics and its importance in general and in the Kurdish media institutions as a model in part

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Publication Date
Sat Dec 30 2023
Journal Name
Journal Of The College Of Education For Women
The Middle East and Contemporary Geostrategic Shifts: A Geopolitical Study
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This research focuses on the contemporary geostrategic transformations that afflicted the countries of the Middle East, with a focus on the countries of the Arab East, after the collapse of the system of international relations, and the emergence of the unipolar system led by the United States of America. After the events of September 11 and the events that followed, especially the occupation of Iraq in 2003, the study area witnessed a group of geopolitical variables and the emergence of dangerous phenomena that threatened the state structure in the countries of the Middle East; the most notably are the phenomenon of terrorism, cross-border armed groups, sectarian polarization, the phenomenon of migration and the internal and the externa

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Publication Date
Tue Dec 27 2022
Journal Name
College Of Islamic Sciences
Verbal joint in the Holy Quran A descriptive analytical study
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The research paper talks about one of the topics that deals with one of the high-style styles in the Holy Qur’an that carries with it a high and influential style in directing the Qur’anic context, as the verses are singled out with certain words, each of which came out to other meanings, which is what was called in the past “what the wording agreed and the meaning differed Or the so-called “faces and analogues” and the meaning of analogues in the language and the Qur’an; To mention a word in a place and it means a meaning other than the other, and to interpret each word with a meaning other than the other meant by the faces, and accordingly the goal of the research is in the linguistic significance, in order to reveal the tr

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