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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
Wed Feb 01 2017
Journal Name
Journal Of Economics And Administrative Sciences
The Workplace spiritual influence in the attitudes of worker At a number of hospitals, health department BAGHDAD/ Rusafa
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Spiritual is one of modern subjects gained importance of their role in the meaning imparted to work and to promote a sense of belonging to the group and the community, including support personnel positive attitudes towards their work. The research aims to highlight the impact of the relationship between workplace spiritual and variable working attitudes to sample variant of the hospitals, health department BAGHDAD / Rusafa, and in order to achieve this, the researcher is based on the descriptive and analytical approach adopted for the analysis of the questionnaire and to test relations research and its variables. The research community (4) of hospitals in Sadr City, included've targeted 106 doctors and 222 nurses formed a whole (

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Publication Date
Tue Dec 22 2020
Journal Name
Lecture Notes In Civil Engineering
Evaluating the Performance of Flexible Passive Pile Group in Cohesionless Soil Under the Effect of a Nearby Embankment
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Publication Date
Tue Nov 01 2016
Journal Name
Journal Of Economics And Administrative Sciences
The role of efficiency in the banking performance: An applied research in a sample of Iraqi private banks
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Abstract

The research stems from the problem that focuses on a number of questions. They are as follows:   What is the extent of interest in the topic of efficiency by the banks and their role in raising the efficiency of the banking business and its development?  Is the banking efficiency used in Iraqi banks clear and specific for the Iraqi banking sector? How the banking sector efficiency is measured and what are the approaches adopted in determining the banking inputs and outputs? What is the level of efficiency in the research sample of the banks and what are the causes of its decline or rise in private banks individually and in the Iraqi banking sector in general?

 The re

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Publication Date
Wed Dec 01 2021
Journal Name
Journal Of Economics And Administrative Sciences
The Effectiveness of Indicators of Financial Discipline in Strengthening the Exchange Rate, with a Special Reference to Iraq
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Controlling public expenditures is one of the main objectives of the public budget. The public budget often suffers from a deficit, whether in developed or developing countries, because expenditures are usually greater than the revenues generated. This requires the existence of financial rules that are adhered to by the government, which in turn leads to discipline. Fiscal policy leads to a reduction in the obligations incumbent on the government.  Adhering to the financial rules would correct the course of fiscal policy in Iraq, with the need to direct oil revenues in the years of financial abundance when global oil prices rise to sovereign funds similar to other rentier countries, which contributes to maintaining the stabi

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Publication Date
Fri Sep 15 2023
Journal Name
Al-academy
A new vision inspired by the school of geometric abstraction to enrich the field of Saudi plastic painting
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Art is a language in which the artist expresses himself, his society, and the events he lives in, so new artistic trends emerged, so the artist no longer practices his art as required by any previous artistic rules. And the thoughts wandering inside him, which led him to the abstract method in which the artist tries to employ the elements of the artwork in a plastic construction through which he achieves the relationships of the abstract form through the rhythms of lines, colors, spaces, shapes and textures without these plastic elements having any connection with the visual reality.
The research aims to find a new vision inspired by the school of geometric abstraction to enrich the field of Saudi plastic painting. And to take advan

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Publication Date
Wed Aug 01 2018
Journal Name
Journal Of Economics And Administrative Sciences
The Impact of knowledge Workers in Organizational Excellence Field research in a number of the Iraqi industrial companies
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The Knowledge Workers is The Largest And Most Powerful Resource Of The Organizational Excellence it is A Precious  Treasure, Therefore Find Organizations at present is looking for them and seek to invest their ideas For achieving excellence, creativity and access to the excellence Organizational , As a result of their importance in terms of engagement and influence in the success or failure of the as an organizational Of The Research is Measuring The Correlation And  Impact Between Knowledge Workers And Organizational Excellence in Sample Of Companies Iraqi Industrial By Standing The Dimensions Of Knowledge Workers ( Characteristics , Skills , Roles , Competencies ) And

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Publication Date
Sun May 02 2021
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
Rationalization of costs by using the tool of the quality function deployment: / applied research in the State Company for Textile and Leather Industries
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The research aims to apply one of the techniques of management accounting, which is the technique of the quality function deployment on the men's leather shoe product Model (79043) in the General Company for Textile and Leather Industries by determining the basic requirements of the customer and then designing the characteristics and specifications of the product according to the preferences of the customer in order to respond to the customer's voice in agreement With the characteristics and technical characteristics of the product, taking into account the products of the competing companies to achieve the maximum customer satisfaction, the highest quality and the lowest costs. Hence, the importance of research has emerged, which indicat

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Publication Date
Sat Jan 01 2022
Journal Name
Materials Today: Proceedings
Hydrogel materials as absorber for improving water evaporation with solar still, desalination and wastewater treatment
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Water has been acknowledged as one of the key issues of humanity in modern society and worldwide economic advancements, especially with the continuing reductions in fresh-water supply. Solar energy, which is abundant as well as widely available in various fields, has the potential to solve the global challenges of long-term freshwater and energy reduction. Researchers are attempting to address the problem in a variety of methods. Due to the fact that solar energy is the foundation for freshwater, several researches have applied it for improving the effectiveness of solar desalination, evaporation, and wastewater treatment. One of the novel methods used for achieving this is known as “hydrogel,” which comes in a variety of forms. As a un

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Publication Date
Sun Aug 30 2020
Journal Name
Journal Of Economics And Administrative Sciences
Proposing Robust IRWs Technique to Estimate Segmented Regression Model for the Bed load Transport of Tigris River with Change Point of Water Discharge Amount at Baghdad City
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Segmented regression consists of several sections separated by different points of membership, showing the heterogeneity arising from the process of separating the segments within the research sample. This research is concerned with estimating the location of the change point between segments and estimating model parameters, and proposing a robust estimation method and compare it with some other methods that used in the segmented regression. One of the traditional methods (Muggeo method) has been used to find the maximum likelihood estimator in an iterative approach for the model and the change point as well. Moreover, a robust estimation method (IRW method) has used which depends on the use of the robust M-estimator technique in

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Publication Date
Fri Apr 01 2016
Journal Name
Journal Of Economics And Administrative Sciences
Organizational renewal capabilities with the framework of Strategic leadership An Analytical comparative Research At some Hospitals in Baghdad
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Strategic leadership is the main source to enable organizations of excellence in light of turbulent environment, it is also the capabilities of organizational renewal organization’s ability to anticipate changes that take place or possible occurrence.

As a result of the many changes that characterize the environment where they operate researched hospitals, many of them began looking for ways to help it achieve a lot of their own competitive advantages.

The subject of organizational renewal capabilities of subjects that are not obvious interest in the Arab environment in general and Iraq in particular, and longer. The problem of the research and field presence of deficiencies in

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