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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
Tue Jun 01 2021
Journal Name
Journal Of The College Of Languages (jcl)
Metaphor in Political Discourse Press Articles By Louis Bassets As A Model: La metáfora en el discurso político. Los artículos de Lluís Bassets como ejemplo
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       The present paper focuses on studying a rhetorical form often used in Spanish linguistic discourse .It also examines the study two sides (theoretical and practical), the concept of metaphor, the most important modern school that deals with this issue, the development of this technique and its relationship with other intellectual ideologies, and the role metaphor plays in interpreting the meaning of the linguistic discourse especially in conveying political message. The study allows the formulation and the creation of a conceptual picture for the purposes of metaphor in the linguistic discourse used in Spanish press. It investigates discursive models from the Spanish press,

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Publication Date
Sat Jul 01 2017
Journal Name
Al–bahith Al–a'alami
The effects of Internet use on university’s students: “A Study on a Sample of Jordanian University’s students "
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The effects of Internet use on university’s students:The effects of Internet use on university’s students:“A Study on a Sample of Jordanian University’s students "This survey aims to identify the most important effects of Internet use on Jordanian public and private universities’ students by monitoring and analyzing a set of indicators that show the quality of the effects on specific fields such as  cultural, social, psychological, moral and political effects .To achieve these goals, the study attempts to answer the following questions:1.   What are the effects of Internet’s use on students?2. What is   the relationship between the effects and demographic variables such as  gender, age, family size an

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Publication Date
Fri Nov 01 2019
Journal Name
Science International (lahore)
IRAQI WOMEN IN THE CIRCLE OF COMBATTING A STUDY OF CIVIL-MILITARY RELATIONS IN A GENDER PERSPECTIVE
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The current research includes a look at the participation of Iraqi women in the combat roles, which starts from the assumption of the democratic transition that must be led - in one of its aspect - until the army or the military foundation to become a "citizen army," the matter which is represented a demand increasingly needed in the experiences of Democratic transformation that facing serious security challenges such as in Iraq, this means that the army or security foundation - which is involved in counterterrorism - should not reflect a specific group in society , and hence embody the most important democratic principles, which are equality and equal opportunities, especially gender equality. On the other hand, the influence of armed conf

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Publication Date
Sun Sep 27 2020
Journal Name
Iraqi National Journal Of Nursing Specialties
Evaluation of Health Promotion Program for the Prevention of Epidemics at Primary Health Care Centers in Baghdad City: Comparative Study
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Objective(s): To evaluate and compare between Health Promotion Program for the Prevention of Epidemics at Primary Health Care Centers in Baghdad City.

Methodology: A descriptive study, using the evaluation and comparative approaches, is conducted to evaluate health promotion program for the prevention of epidemics at primary health care centers in baghdad city from October 15th  2019 through March 1st 2020. A purposive, non-probability, sample of (42) health promotion unit officers were recruited from the same number of primary health care centers which were divided into (14) main, (14) sub and (14) family medicine primary health care centers i

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Publication Date
Wed Jun 29 2022
Journal Name
Journal Of The College Of Education For Women
The Chicago School in Urban Sociology: A Socio-Historical Approach on the Pragmatic Thought Influence as a Theoretical Frame of Reference in it-1892-2020
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The present theoretical study analyzes the legacy of the Chicago School of Urban Sociology and evaluates it in the light of the growth and development of Chicago City and the establishment of sociology in it. Sociology has become an academic discipline recognized in the United States of America in the late nineteenth century, particularly, after the establishment of the first department of sociology in the University of Chicago in 1892. That was during the period of the rapid industrialization and sustainable growth of the Chicago City. The Chicago School relied on Chicago City in particular, as one of the American cities that grew and expanded rapidly in the first two decades of the twentieth century. At the end of the nineteenth centur

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Publication Date
Fri Jan 01 2021
Journal Name
Journal Of Engineering
Measurable Mistakes in Architecture the Effect of Designer's Experience on the Propagation of Mistakes in Architectural Design - Residential Buildings in Al Sulaymaniyah City as a Case Study
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The importance of physical and nonphysical architectural design values made architectural designers need good experience to be experts of architectural values reasonably without neglecting any value in the design process.  The importance of such values made that ignoring any values and mistakes occurs in the design process. Simultaneously, architectural designers' different nature and the difference in their experiences are causing different understandings of the design values, thus causing architectural mistakes. The research problem appears from the randomly propagating of mistakes in contemporary architecture, which is about to become a phenomenon in Al Sulaymaniyah city. The research aims to find the main reason

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Publication Date
Tue Jan 01 2019
Journal Name
Journal Of Global Pharma Technology
Using tobacco leaves as adsorbent for the orange-g dye removal from its aqueous solutions
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The removal of commercial orange G dye from its aqueous solution by adsorption on tobacco leaves (TL) was studied in respect to different factor that affected the adsorption process. These factors including the tobacco leaves does, period of orange G adsorption, pH, and initial orange G dye concentration .Different types of isotherm models were used to describe the orange G dye adsorption onto the tobacco leaves. The experimental results were compared using Langmuir, and frundlich adsorption isotherm, the constants for these two isotherm models was determined. The results fitted frundlich model with value of correlation coefficient equal to (0.981). The capacity of adsorption for the orange G dye was carried out using various kinetic models

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Scopus
Publication Date
Fri Feb 01 2019
Journal Name
Journal Of Economics And Administrative Sciences
A Standard Study of the Role of the Tourism Sector in Achieving Economic Growth in Tunisia for the Period (1995-2017
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This study examines the relationship between the increase in the number of tourists coming to Tunisia and GDP during the period 1995-2017, using the methodology of joint integration, causal testing and error correction model. The research found the time series instability of the logarithm of the number of tourists coming to Tunisia and the output logarithm but after applying the first differences, these chains become stable, THUS these time series are integrated in the first differences. Using the Johansson method, we found the possibility of a simultaneous integration relationship between the logarithm of the number of tourists coming to Tunisia and the logarithm of GDP in Tunisia, and there is a causal relationship in one direc

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Publication Date
Mon Sep 19 2022
Journal Name
Gynecology And Obstetrics Case Report
A Case Report of Intrauterine Fetal Death with Three Loops of Umbilical Cord around Neck, Keratin Hair Treatment during Pregnancy Could be the Cause
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Publication Date
Wed Aug 01 2018
Journal Name
Journal Of Economics And Administrative Sciences
Robust Estimations for power Spectrum in ARMA(1,1) Model Simulation Study
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Simulation Study

 

Abstract :

Robust statistics Known as, Resistance to mistakes resulting of the deviation of Check hypotheses of statistical properties ( Adjacent Unbiased  , The Efficiency of data taken from a wide range of probability distributions follow a normal distribution or a mixture of other distributions with different standard deviations.

 power spectrum function lead to, President role in the analysis of Stationary random processes, organized according to time, may be discrete random variables or continuous. Measuring  its total capacity as frequency function.

Estimation methods Share with

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