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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 Feb 01 2020
Journal Name
Journal Of Economics And Administrative Sciences
The impact of social audit in social performance an applied study of the views of a sample of managers and staff of Algerian business organizations
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            This research aims at clarifying the concept of social auditing, which is one of the most important reasons for its emergence is social responsibility accounting and its role in measuring the social performance of enterprises. The study also aimed to know how social auditing has an impact and its role in improving the social performance of business organizations, and the research refers to testing the hypotheses of an impact of social auditing on social performance through a commitment to social responsibility. The research sample consisted of 200 individuals from 20 Algerian business organizations and represented individuals who were researched in managers and em

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Publication Date
Wed Jun 01 2011
Journal Name
Journal Of Economics And Administrative Sciences
The role of knowledge management strategies in building core competenciesAn exploratory study of the views of a sample of managersOffice of Financial Supervision in Iraq
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The strategies of knowledge management have became the basis in the promotion of core competencies. Therefore gained an increasing prominence. This led the administrations of organizations to work to effectiveness of there strategies, which results to build there core competences through teamwork, empowerment and personal effectiveness of employees. From this arises research problem about the  organizations leaders recognize extent of knowledge management strategies which that lead to core competence. In addition the research tray definition the relation and nature of affect between its variables. The research was carried on sample (72) managers from board of supreme audit in Iraq and used statistical tools and methods.

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Publication Date
Wed Jun 07 2023
Journal Name
Journal Of Educational And Psychological Researches
The impact of The Bransford and Stein Model on the Achievement of Fifth-Grade Literary Students for Geography and their Reflective Thinking
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The current research aims to identify the effect of the Bransford and Stein model on the achievement of fifth-grade literary students for geography and their reflective thinking. To achieve the objective of the research, the following two null hypotheses were formulated:

  • There is no statistically significant difference at the significance level (0.05) between the average scores of the experimental group students who studied geography using the Bransford and Stein model and the average scores of the control group students who studied the same subject in the usual way in the achievement test. 2- There is no statistically significant difference at the significance level (0.05) between the average scores of the experimental gr

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Publication Date
Tue Dec 05 2023
Journal Name
Baghdad Science Journal
An improved neurogenetic model for recognition of 3D kinetic data of human extracted from the Vicon Robot system
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These days, it is crucial to discern between different types of human behavior, and artificial intelligence techniques play a big part in that.  The characteristics of the feedforward artificial neural network (FANN) algorithm and the genetic algorithm have been combined to create an important working mechanism that aids in this field. The proposed system can be used for essential tasks in life, such as analysis, automation, control, recognition, and other tasks. Crossover and mutation are the two primary mechanisms used by the genetic algorithm in the proposed system to replace the back propagation process in ANN. While the feedforward artificial neural network technique is focused on input processing, this should be based on the proce

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Publication Date
Sun Sep 07 2014
Journal Name
Baghdad Science Journal
A Study Of Corrosion Inhibition Of Low Carbon Steel In Washing Water Of Crude Oil Solution In The Presence Of Folic Acid
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The corrosion behavior of low carbon steel in washing water of crude oil solution has been studied potentiostatically at five temperatures in the range (30–70)°C .The corrosion potential shifted to more negative values with increasing temperature and the corrosion current density increased with increasing temperature. Folic acid had on inhibiting effect on the corrosion of low carbon steel in washing water at a concentration (5× 10-4-- 5× 10-3 ) mol/dm3 over the temperature range (30–70)°C. Values of the protection efficiency were calculated from the corrosion current density .From the general results for this study, it can be seen that thermodynamic and kinetic function were also calculated (?G, ?S, ?H and Ea )

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Publication Date
Sat Dec 24 2022
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
A Study of the inhibitory effect of Terpinen-4-ol on Amastigote Forms of Leishmania tropica within Macrophages of Mouse in vitro
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It was recorded that Terpinen-4-ol has an anti-parasitic properties, so it will be noteworthy to intensify the studies about this compound.

This study aims to test the effectiveness of terpinen-4-ol on amastigote forms of Leishmania parasite in macrophages.

This effect was studied by adding increasing concentrations  of  Terpinen-4-ol to  culture wells containing mouse macrophages that were previously incubated with the promastigote forms of the parasites for 24 hours .Then, they were incubated for another 24 hours with increasing concentrations of Terpinen-4-ol.  After, Parasites were enumerated into macrophages in wells either treated with Terpinen-4-ol or in control wells.

Treatment with Ter

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Publication Date
Wed Feb 01 2023
Journal Name
Baghdad Science Journal
Study the Nuclear Structure of Some Even-Even Ca Isotopes Using the Microscopic Theory
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The root-mean square-radius of proton, neutron, matter and charge radii, energy level, inelastic longitudinal form factors, reduced transition probability from the ground state to first-excited 2+ state of even-even isotopes, quadrupole moments, quadrupole deformation parameter, and the occupation numbers for some calcium isotopes for A=42,44,46,48,50 are computed using fp-model space and FPBM interaction. 40Ca nucleus is regarded as the inert core for all isotopes under this model space with valence nucleons are moving throughout the fp-shell model space involving 1f7/2, 2p3/2, 1f5/2, and 2p1/2 orbits. Model space is used to present calculations using FPBM intera

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Publication Date
Sun Nov 01 2020
Journal Name
Conference
Study the Response Of The Wind Turbine System under Realistic Working Conditions Using Simulink
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Abstract<p>In recent years, there has been a very rapid development in the field of clean energy due to the huge increase in the demand, which prompted the manufacturers and the designers to increase the efficiency and operating life of the energy systems and especially for wind turbine. It can be considered that the control unit is the main key of the wind turbines. Consequently, it’s essential to understanding the working principle of this unit and spotlight on the factors which influence significantly on the performance of wind turbine system. Simulink technique is proposed to find the response of the wind turbine system under different working conditions. In this paper, it was investigated</p> ... Show More
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Publication Date
Mon Jun 01 2015
Journal Name
The European Physical Journal Applied Physics
A carbon nanotubes photoconductive detector for middle and far infrared regions based on porous silicon and a polyamide nylon polymer
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Publication Date
Wed Dec 14 2022
Journal Name
Journal Of The College Of Languages (jcl)
Images of ruin in "Throne" and " Water stream" by Maysaloon Hadi and "War" by Glezio: A Compartive Study: Les images du débris dans "Le trône et le ruisseau " de Maysaloon Hadi et "La guerre" de Le Glézio (étude comparative)
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Our research comes to shed light on Iraqi literature as literature that arose in special circumstances alongside foreign literature. Using comparative research methods, we chose to highlight two distinguished writers, who have their mark in the world of literature. The first is the Iraqi writer Maysaloun Hadi, who is considered an icon of Iraqi feminist literature, and the second is the French writer Le Clézieu, who won the Nobel in 2008. We will see through the research how the two authors expressed their views of modernity and urbanism. And how each of them separately portrayed the psychological and moral projections that formed the essence of man today. 

Résumé

Notre recherche abord un des points inc

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