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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 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
Thu Apr 30 2020
Journal Name
Journal Of Economics And Administrative Sciences
Using Project Management Maturity Model to Evaluate Construction Sector -Organizations. Case Study at the Department of buildings - Karkh first
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The education sector suffers from many problems, including the scarcity of schools that can absorb the increasing number of students in light of the increasing population growth rate, as some regions suffer from a lack of opening of new schools or the expansion of existing schools to increase their capacity so that attention is required. The research sought to identify the level of maturity of project management at the research site (Building Department in Al-Karkh I/ Ministry of Education) Being responsible for educational projects and their implementation and to know that, the ten areas of the knowledge guide to project management PMBOK have been adopted according to the PM3 model (one of the models of maturity

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Publication Date
Thu Nov 21 2013
Journal Name
المؤتمر العلمي الدولي الرابع لاتحاد الاحصائيين العرب / بغداد
Estimating Fertility Rates in Iraq by using (Lee-Carter) Model And Forecasting for the Period (2012_2031)
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A large number of researchers had attempted to identify the pattern of the functional relationship between fertility from a side and economic and social characteristics of the population from another, with the strength of effect of each. So, this research aims to monitor and analyze changes in the level of fertility temporally and spatially in recent decades, in addition to estimating fertility levels in Iraq for the period (1977-2011) and then make forecasting to the level of fertility in Iraq at the national level (except for the Kurdistan region), and for the period of (2012-2031). To achieve this goal has been the use of the Lee-Carter model to estimate fertility rates and predictable as well. As this is the form often has been familiar

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Publication Date
Sun Dec 20 2020
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
Negotiating policies for the granting of investment loans: A CASE STUDY ON IRAQI MIDDLE EAST BANK FOR INVESTMENT& COMMERCIAL GULF BANK
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The negotiation phase is gaining great importance in investment loans due to the magnitude of the amounts awarded and the need to obtain adequate lending guarantees and the development of better conditions, and this requires that negotiating policy with fixed principles that balance between meeting the demands of customers and maintain market share and achieve profits and avoid defaults and losses the bank, and so I have touched Find the concept of investment loans and procedures for granting and the concept of the negotiation process for the granting of loans. The practical side to ensure the preparation of examination form consists of questions commensurate with the methodology developed by the researchers, were directed to the officia

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Publication Date
Sun Feb 01 2026
Journal Name
Al-anbar University Journal Of Law And Political Sciences
The Effect of E-Government on Public Facility Management Methods (Comparative Study)
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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
Sun Jan 08 2023
Journal Name
Journal Of Planner And Development
Design bases for waste recycling rules in cities/ Baghdad, a case study"
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Waste is one of the most important problems affecting the city’s environment and its urban landscape, which results from the activities and activities of man and the natural environment. Its sources have varied between residential, commercial, industrial, medical and hazardous, and its spread in cities, on roads and on abandoned open lands, has led to significant negative effects and risks to human health and the environment.

  Therefore, there were serious attempts to deal with waste and follow sequential steps that formed a waste management system such as (collection, sorting, transport, then treatment and disposal). Preventing and reducing waste, then recycling and recovering by composting or burning, and ending with bu

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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
Tue Oct 01 2024
Journal Name
Esic
Comparative Analysis of Economic Policy Stability between Monarchical and Republican Systems: A Theoretical Fundamental Research
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Comparative Analysis of Economic Policy Stability between Monarchical and Republican Systems: A Theoretical Fundamental Research

Publication Date
Sun Jan 01 2023
Journal Name
Inorganic Chemistry Communications
Detection of nitrotyrosine (Alzheimer's agent) by B24N24 nano cluster: A comparative DFT and QTAIM insight
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A nano-sensor for nitrotyrosine (NT) molecule was found by studying the interactions of NT molecule with new B24N24 nanocages. It was calculated using density functionals in this case. The predicted adsorption mechanisms included physical and chemical adsorption with the adsorption energy of −2.76 to −4.60 and −11.28 to −15.65 kcal mol−1, respectively. The findings show that an NT molecule greatly increases the electrical conductivity of a nanocage by creating electronic noise. Moreover, NT adsorption in the most stable complexes significantly affects the Fermi level and the work function. This means the B24N24 nanocage can detect NT as a Φ–type sensor. The recovery time was determined to be 0.3 s. The sensitivity of pure BN na

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