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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 Sep 01 2012
Journal Name
Journal Of Economics And Administrative Sciences
Effect of strategic thinking in human resource management strategies “Analytical field study of the views of a sample of managers in the Iraqi Ministry of Health”
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The researcher attempts to diagnose the level of the effect  of strategic thinking skills (intuition, meditation, creativity) of the managers in the Ministry of Health in Iraq and some of its institutions in the formulation of human resources management: (selection, training, incentivence , performance appraisal (Recognizing the importance of the subjects studied, and because of the importance of the expected results of th

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Publication Date
Tue Sep 10 2024
Journal Name
Journal Of Mathematics And Computer Science
The role of human shield in prey‎, ‎crop-raiders and top predator species in southwestern Ethiopia's coffee forests‎: ‎a modeling study
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In this work, we have developed a model that describes the relationships between top predators (such as tigers, hyenas, and others), crop raiders (such as baboons, warthogs, and deer), and prey (such as deer) in the coffee forests of southwest Ethiopia. Various potential equilibrium points are identified. Additionally, the model's stability in the vicinity of these equilibrium points is examined. An investigation of the model's Hopf bifurcation is conducted concerning several significant parameters. It is found that prey species may be extinct due to a lower growth rate and consumption by top predators in the absence of human interference in the carrying capacity of prey. It is observed that top predators may be extinct due to human interfe

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Publication Date
Sat Sep 30 2023
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
Evaluation of Investment Decisions in the health sector according to a strategic: Case study in Amir al-Mu'minin Specialized Hospital Approach
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                  The current study aims to apply the methods of evaluating investment decisions to extract the highest value and reduce the economic and environmental costs of the health sector according to the strategy.In order to achieve the objectives of the study, the researcher relied on the deductive approach in the theoretical aspect by collecting sources and previous studies. He also used the applied practical approach, relying on the data and reports of Amir almuminin Hospital for the period (2017-2031) for the purpose of evaluating investment decisions in the hospital. A set of conclusions, the most important of which is: The failure to apply

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Publication Date
Mon Nov 24 2025
Journal Name
Al–bahith Al–a'alami
THE IDEOLOGY OF UNIVERSITY STUDENTS TOWARDS POLITICAL DISCOURSE IN SATELLITE CHANNELS: A field study on media students at Al-Mustansiriya University))
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‏The speech delivered by political blocs and parties and broadcasted by satellite channels, social and communication media has different ideologies and orientations: moderate speech calling for calm or one raising crises.‏The latter is considered very challenging due to its local and international reference.‏, this paper aims at uncovering these challenges especially during the political crisis witnessed in Iraq. This paper sheds light on the most important crisis that spread in public opinion, broadcasted by satellite, and raised by politicians who are competing to gain authority leading to a lack of peoples, confidence in them.‏This matter should not be neglected at all; e

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Publication Date
Tue Jan 01 2019
Journal Name
Biochemical And Cellular Archives
The diagnostic validity of P16<inf>INK4A</inf> for cervical carcinoma in a group of Iraqi women infected with HPV
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Publication Date
Sun Oct 01 2017
Journal Name
Journal Of Economics And Administrative Sciences
The role of Job Engagement for Employees in ensuring customer loyalty :Applied research in a Sample of private Iraq banks
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ABSTRACT

      The current research aims at highlighting the role of engagement of a sample of employees who works in some of the Iraqi private banks in terms of their interaction , commitment and enthusiasm and the positive impact they own regarding their job and devote their efforts to achieve the core purpose  which is customer loyalty. The problem was expressed through a number of intellectual and practical questions.

In order to achieve the aim of the research the quantitative analytical method was used depending on a questionnaire as a basic tool to collect research data and the qualitative survey method depending on semi-structured interviews which were distrib

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Publication Date
Tue Jun 01 2021
Journal Name
Minar International Journal Of Applied Sciences And Technology
STRUCTURAL AND ELECTRICAL PROPERTIES OF (CDO)1-X (V2O5)X PREPARED BY PULSE LASER DEPOSITION TECHNIQUE FOR SOLAR CELL APPLICATIONS
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In this work ,pure and doped(CdO)thin films with different concentration of V2O5x (0.0, 0.05, 0.1 ) wt.% have been prepared on glass substrate at room temperature using Pulse Laser Deposition technique(PLD).The focused Nd:YAG laser beam at 800 mJ with a frequency second radiation at 1064 nm (pulse width 9 ns) repetition frequency (6 Hz), for 500 laser pulses incident on the target surface At first ,The pellets of (CdO)1-x(V2O5)x at different V2O5 contents were sintered to a temperature of 773K for one hours.Then films of (CdO)1-x(V2O5)x have been prepared.The structure of the thin films was examined by using (XRD) analysis..Hall effect has been measured in orded to know the type of conductivity, Finally the solar cell and the effici

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Publication Date
Thu Sep 29 2022
Journal Name
Al–bahith Al–a'alami
Factors Affecting the Professional Performance of Editors of The News in Iraqi Satellite Channels - A research drawn from a Master Degree thesis
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Information pollution is regarded as a big problem facing journalists working in the editing section, whereby journalistic materials face such pollution through their way across the editing pyramid. This research is an attempt to define the concept of journalistic information pollution, and what are the causes and sources of this pollution. The research applied the descriptive research method to achieve its objectives. A questionnaire was used to collect data. The findings indicate that journalists are aware of the existence of information pollution in journalism, and this pollution has its causes and resources.

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Publication Date
Mon Feb 04 2019
Journal Name
Iraqi Journal Of Physics
A study of Fermi hole and partial Fermi hole for Li- and C-Atoms in different states 1s 2p, 1s 3p, 1s 3d and 2s 2p
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The electron correlation effect for inter-shell have been analysed in terms of Fermi hole and partial Fermi hole for Li-atom in the excited states (1s2 3p) and (1s2 3d) using Hartree-Fock approximation (HF). Fermi hole Δf(r12) and partial Fermi hole Δg(r12 ,r1) were determined in position space. Each plot of the physical properties in this work is normalized to unity. The calculation was performed using Mathcad 14 program.

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Publication Date
Mon Feb 01 2016
Journal Name
Journal Of Economics And Administrative Sciences
Evaluation of real estate investment projects with framework theory of real options: A case study in the shopping center project (Baghdad Mall)
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Focused research aims to provide a framework cognitive analytical nature of real estate investments and how they evaluated in the light of the assessment tools of modern theory of real options, and the possibility to rely on that theory in the detection of the true value of projects, real estate investments that would maximize the value of the investment decision taken, and the analysis of those projects that arise in the real estate markets and environments is the organization, which she was to make sure cases and high-risk, compared with entrances techniques, discounted cash flow (net present value). Based on the assumption lies in the possibility of the application of the implic

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