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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
Sun Sep 15 2019
Journal Name
Al-academy
Use of the Iraqi Song in the Orchestral Compositions of Hanz Moomer- (Foug Al-Nakhl) as a Model: فراس ياسين جاسم
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The use of the Iraqi song in the symphony orchestra is one of the pioneering and important works, which carries with it an artistic value of aesthetic specificity in how to use the Iraqi singing heritage. The research aimed to identify the employment of the song (Foug Al-Nakhl) and its works within the Iraqi national symphony orchestra music by the author Hans Count Momer whose works still have a great influence on the authors of the Iraqi orchestra.  The researcher presented a brief introduction to the Iraqi Symphony Orchestra, a brief introduction about the author, and the trends of world music towards heritage. He also talked about musical composition, research procedures and tools, and applying the tool to the selected sample (F

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Publication Date
Wed Mar 18 2020
Journal Name
Baghdad Science Journal
The A Comparative Study of the Adsorption of Crystal Violet Dye from Aqueous Solution on Rice Husk and Charcoal
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            In this work, the adsorption of crystal violet dye from aqueous solution on charcoal and rice husk has been investigated, where the impact of variable factors (contact time; the dosage of adsorbent, pH, temperature, and ionic strength) have been studied. It has been found that charcoal and rice husk have an appropriate adsorption limit with regards to the expulsion of crystal violet dye from fluid arrangements. The harmony adsorption is for all intents and purposes accomplished in 45 min for charcoal and 60 min for rice husk. The amount of crystal violet dye adsorbed (0.4 g of charcoal and 0.5 g of rice husk) increased with an increasing pH and the value of 11 is the best

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Publication Date
Tue May 16 2023
Journal Name
Mathematics
A Mathematical Study for the Transmission of Coronavirus Disease
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Globally, the COVID-19 pandemic’s development has presented significant societal and economic challenges. The carriers of COVID-19 transmission have also been identified as asymptomatic infected people. Yet, most epidemic models do not consider their impact when accounting for the disease’s indirect transmission. This study suggested and investigated a mathematical model replicating the spread of coronavirus disease among asymptomatic infected people. A study was conducted on every aspect of the system’s solution. The equilibrium points and the basic reproduction number were computed. The endemic equilibrium point and the disease-free equilibrium point had both undergone local stability analyses. A geometric technique was used

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Publication Date
Thu May 18 2023
Journal Name
Journal Of Engineering
Experimental Investigation for TiO2 nanoparticles as a Lubricant-Additive for a Compressor ofWindow Type Air-Conditioner
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The coefficient of performance of a window type Air-Conditioner system can be improved if a reduction in the work of compressor can be achieved by a suitable technique. The present study investigates the effect of dispersing a low concentration of TiO2 nanoparticles in the mineral oil based lubricant, as well as on the overall performance of a window type Air-Conditioner system using R22 as the working fluid. An enhancement in the COP of the refrigeration system has been observed and the existence of an optimum volume fraction noticed, with low concentrations of nanoparticles suspended in the mineral oil. Results showed that the average compressor work reduced by 13.3%, which ultimately resulted in an increase of 11.99% in the COP due to

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Publication Date
Wed Feb 12 2020
Journal Name
Journal Of Xi'an University Of Architecture & Technology
A COMPARATIVE STUDY OF DIRECTIVES IN SAMUEL BECKETT’S ‘END GAME’ AND ‘WAITING FOR GODOT’
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DBN Rashid, JOURNAL OF XI'AN UNIVERSITY OF ARCHITECTURE & TECHNOLOGY, 2020

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Publication Date
Fri Feb 28 2025
Journal Name
Energies
Synergizing Machine Learning and Physical Models for Enhanced Gas Production Forecasting: A Comparative Study of Short- and Long-Term Feasibility
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Advanced strategies for production forecasting, operational optimization, and decision-making enhancement have been employed through reservoir management and machine learning (ML) techniques. A hybrid model is established to predict future gas output in a gas reservoir through historical production data, including reservoir pressure, cumulative gas production, and cumulative water production for 67 months. The procedure starts with data preprocessing and applies seasonal exponential smoothing (SES) to capture seasonality and trends in production data, while an Artificial Neural Network (ANN) captures complicated spatiotemporal connections. The history replication in the models is quantified for accuracy through metric keys such as m

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Publication Date
Fri Jun 21 2024
Journal Name
Pharmacia
Synthesis and biological activity evaluation of new isatin-gallate hybrids as antioxidant and anticancer agents (in vitro) and in silico study as anticancer agents and coronavirus inhibitors
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Background: The hybrid compounds hold promise for developing novel pharmaceuticals, potentially exhibiting greater activity, mainly against viruses and cancer diseases, than their components.

Objective: In this study, researchers explored the potential synergistic effects of hybrid molecules by designing and synthesizing a series of isatin-gallate hybrids, denoted as N’-(5-substituted-2-oxoindolin-3-ylidene)-3,4,5-trihydroxybenzohydrazide (3a–d).

Methods: Isatin-gallate hybrids (3a–d) were synthesized by reacting gallic hydrazide with each of the isatin analogs (2a–d). The structures of all produced comp

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Publication Date
Mon Nov 17 2025
Journal Name
Al–bahith Al–a'alami
Foreign Series in the Kurdish Satellite Channels and Their Role in the Development of Awareness among Young People in the Kurdistan Region (Korean Series as a Model) (A Field Study on a Sample of Students of the Institute of Fine Arts in the City of Sulay
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The dubbing process for the Foreign Dramas by the Kurdish language became a serious phenomenon in the Kurdish satellite TV, especially in the past few years. It attracted a wide audience, especially young adolescents. And prepared by some breakthrough hostile to Kurdish culture and value coordinated by others remedy for the structural gaps and lapses have, as a result of climate which is brought into existence globalization and secretions variety dimensional, saturated value and cognitive effects bearing a strong identity of its elements. From here, the problem of this research is the ambiguity of their role in a series of developmental processes Kurdish awareness of young people and the extent of the impact that caused it.

This

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Publication Date
Fri Nov 03 2023
Journal Name
Al-rafidain Journal Of Medical Sciences ( Issn 2789-3219 )
The Effectiveness of Autogenous Dentin Graft as a Biomaterial in Optimizing the Esthetic Outcomes of Immediate Dental Implants: A Prospective Clinical Study
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Background: Immediate implant placement in the maxillary anterior region was challenging, especially with the jumping gap and limited primary implant stability. Objective: To assess the autogenous dentin graft biomaterial's ability to improve the esthetic outcomes of an immediately inserted implant. Methods: Twenty patients with non-restorable retained roots in the maxillary non-molar region surrounded by natural sound teeth were included in this study after a complete clinical and radiological examination, including patient health and clinical fitness for the immediate dental implant procedure. A single dental implant was inserted for each patient, and the resulting jump distance was filled with the mineralized dentin graft and co

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Publication Date
Fri Jun 30 2017
Journal Name
Journal Of Engineering
Performance Evaluation of a PID and a Fuzzy PID Controllers Designed for Controlling a Simulated Quadcopter Rotational Dynamics Model
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This work is concerned with designing two types of controllers, a PID and a Fuzzy PID, to be used
for flying and stabilizing a quadcopter. The designed controllers have been tuned, tested, and
compared using two performance indices which are the Integral Square Error (ISE) and the Integral
Absolute Error (IAE), and also some response characteristics like the rise time, overshoot, settling
time, and the steady state error. To try and test the controllers, a quadcopter mathematical model has
been developed. The model concentrated on the rotational dynamics of the quadcopter, i.e. the roll,
pitch, and yaw variables. The work has been simulated with “MATLAB”. To make testing the
simulated model and the controllers m

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