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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 Feb 08 2019
Journal Name
Journal Of The College Of Education For Women
Problematic intervention in the new international order and its impact on international relations - the U.S. role a model
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Intervention in International Relations from the concepts that are still highly
controversial among those he considers a breach of international law and the UN Charter and
in violation of the rule , and those who felt that the need provided, however, that this is linked
motives humanity recognized by the international community , because the international
variables proved the inadequacy of the principle of non-interference and the principle of
sovereignty as the traditional variables international , and therefore most of the international
practice came a bus with many of the behaviors that reflect a decline in its entirety to these
principles , and became adapt these principles with international reality is too compl

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Publication Date
Sat Mar 30 2024
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Optimization of Separator Size and Operating Pressure for Three-phase Separators in the West Qurna1 Oil Field
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An optimization study was conducted to determine the optimal operating pressure for the oil and gas separation vessels in the West Qurna 1 oil field. The ASPEN HYSYS software was employed as an effective tool to analyze the optimal pressure for the second and third-stage separators while maintaining a constant operating pressure for the first stage. The analysis involved 10 cases for each separation stage, revealing that the operating pressure of 3.0 Kg/cm2 and 0.7 Kg/cm2 for the second and third stages, respectively, yielded the optimum oil recovery to the flow tank. These pressure set points were selected based on serval factors including API gravity, oil formation volume factor, and gas-oil ratio from the flow tank.    To impro

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Publication Date
Wed Jul 01 2020
Journal Name
Journal Of Physics: Conference Series
A New Iterative Methods For a Family of Asymptotically Severe Mappings
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Abstract<p>The aim of this paper is to introduce the concepts of asymptotically p-contractive and asymptotically severe accretive mappings. Also, we give an iterative methods (two step-three step) for finite family of asymptotically p-contractive and asymptotically severe accretive mappings to solve types of equations.</p>
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Publication Date
Mon Feb 01 2016
Journal Name
Journal Of Economics And Administrative Sciences
The impact of strategic innovation components of the application Business process re-engineering: A survey Study of the consultant of a sample of managers and their assistants and consultants in the General Company for Post & Telecommunications
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Abstract:

        Organizations need today to move towards strategic innovation, which means the analysis of positions, especially the challenges faced by the change in the external environment, which makes it imperative for the organization that you reconsider their strategies and orientations and operations, a so-called re-engineering to meet those challenges and pressures. Now this research dilemma intellectual two-dimensional, yet my account in not Take writings and researchers effect strategic innovation in re-engineering business processes, according to science and to inform the researcher, and after the application represented in the non-application of such resear

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Publication Date
Thu Dec 15 2022
Journal Name
Al-academy
The dramatic act and its transformations in the Iraqi theatrical show "Black Astronomy play as a sample"
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The subject of the act and its transformations in the presentation is of great importance at the level of study, analysis and interpretation, and through that the researcher adopted the following title (The Dramatic Act and Its Transformations in the Iraqi Theatrical Show). The play of Black Astronomy was chosen as a sample for analysis, and the aim of the research came in order to achieve a special knowledge of the extent of the transformation that occurred between the dramatic structure of the act and theatrical embodiment and its multiple elements of operation in the Iraqi theatrical shows. It was limited to the show of the Iraqi theater in the year (2020) and included the theoretical framework that accommodated three sections. As for

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Publication Date
Thu Aug 01 2019
Journal Name
Nanomedicine: Nanotechnology, Biology And Medicine
Listeria innocua Dps as a nanoplatform for bioluminescence based photodynamic therapy utilizing Gaussia princeps luciferase and zinc protoporphyrin IX
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Publication Date
Sat Nov 01 2014
Journal Name
Iosr Journal Of Dental And Medical Sciences (iosr-jdms)
Cutaneous leishmaniasis: Comparative Techniques for Diagnosis
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AR Al-Heany BSc, PKESMD MSc., PSAANBS PhD, APAANMD MSc., DDV, FICMS., IOSR Journal of Dental and Medical Sciences (IOSR-JDMS), 2014 - Cited by 14

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Publication Date
Sun Feb 10 2019
Journal Name
Iraqi Journal Of Physics
Electrical and morphological study of thermally evaporated (Sb2S3)1-xSnx thin films
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(Sb2S3)1-xSnx thin films with different concentrations (0, 0.05 and
0.15) and thicknesses (300,500 and 700nm) have been deposited by
single source vacuum thermal evaporation onto glass substrates at
ambient temperature to study the effect of tin content, thickness and
on its structural morphology, and electrical properties. AFM study
revealed that microstructure parameters such as crystallite size, and
roughness found to depend upon deposition conditions. The DC
conductivity of the vacuum evaporated (Sb2S3)1-x Snx thin films was
measured in the temperature range (293-473)K and was found to
increase on order of magnitude with

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Publication Date
Sun Feb 08 2026
Journal Name
Journal Of Baghdad College Of Dentistry
Management of Independent Middle Mesial Canal in Mandibular First Molar Using Cone Beam Computed Tomography Imaging as an Adjunct – A Case Report
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The primary objective of root canal therapy is adequate biomechanical preparation of root canal system followed by 3D obturation.in clinics we are encountered with several anatomical variations, which we need to manage efficiently. One of the major factors responsible for failure of root canal therapy is missed canals. Recent technological advances have given the clinician opportunity to identify anatomical variations and treat them to satisfaction.

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Publication Date
Sat Jan 01 2022
Journal Name
International Journal Of Research In Social Sciences &amp; Humanities
COLLABORATIVE WRITING AS A MEANS IN DEVELOPING EFL LEARNERS’ WRITING PERFORMANCE
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Collaborative learning is a way that prepares students practically for real-world applications. Working together as teamwork to execute various writing skills is essential in most professions since it increases the level of experience. Thus, the current study aims to identify the role collaborative writing in developing students' level of performance in writing. It is qualitative in nature since the researcher depended on the extant literature in achieving the objective of the study. The researcher touched upon related theories that addressed Collaborative learning, categories, and problems .It concluded that collaborative writing increases the students’ self-confidence, self-esteem, creativity, and motivation through the interact

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