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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 Dec 28 2024
Journal Name
Journal Of Physical Education
The Effect of the (Team - Pair - Solo) Strategy in Learning the Accuracy of the Spiking Skill in Volleyball
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This study aims to prepare educational sessions for the strategy (team-pair-solo) in practical volleyball lessons for female students and identifying its effect on learning the accuracy of the spiking skill in volleyball. An experimental design with experimental and control groups was employed on a purposive sample of (30) female students who were to constitute (42.254%) from their community represented by the sophomores at the College of Physical Education and Sports Sciences for Girls / University of Baghdad who are in good standing in the morning study for the academic year (2022-2023), whose total number is (71) students. According to the determinants of the experimental design, participants were divided into two equal groups, a

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Publication Date
Tue Jan 01 2019
Journal Name
African Journal Of Hospitality, Tourism And Leisure
Employing marketing information systems for the success of small and medium enterprises: A field study of some Tourism and Travel companies in Baghdad
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Publication Date
Thu Mar 01 2012
Journal Name
Journal Of Economics And Administrative Sciences
(The Segmentation of Industrial Market and its Effect in Targeting Market : An descriptive analytical study for a sample of industrial companies in Iraq)
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 This study deals with segmenting the industrial market as an independent variable and targeting the industrial market as a dependent variable. Since the industrial sector represents one of the most important fundamental pillars to build the economies of countries and their development , the Iraqi industrial sector was chosen as a population for the study . Based on measuring the study variables , identifying them and testing the correlation and effect on each other , the study reached a group of findings:

1- Increasing the level of availability of study variables inside the companies “The study sample”.

2- There is a correlation between the independent v

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Publication Date
Wed Mar 30 2022
Journal Name
College Of Islamic Sciences
Discretionary Punishment (Al-Ta'zir) for the Interest and its Effect in Keeping the Public Regulation A Fundamental Applied Study in the Saudi Arabian Courts
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Discretionary Punishment, Public Regulation, Interest

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Publication Date
Sat Dec 30 2023
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Kinetic Modeling of Electromembrane Extraction of Copper using a Novel Electrolytic Cell Provided with a Supported Liquid Membrane
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   The aim of this study is to investigate the kinetics of copper removal from aqueous solutions using an electromembrane extraction (EME) system. To achieve this, a unique electrochemical cell design was adopted comprising two glass chambers, a supported liquid membrane (SLM), a graphite anode, and a stainless-steel cathode. The SLM consisted of a polypropylene flat membrane infused with 1-octanol as a solvent and bis(2-ethylhexyl) phosphate (DEHP) as a carrier. The impact of various factors on the kinetics constant rate was outlined, including the applied voltage, initial pH of the donor phase solution, and initial copper concentration. The results demonstrated a significant influence of the applied voltage on enhancing the rate of c

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Publication Date
Mon Jul 21 2014
Journal Name
Sensors
Reduction of the Dimensionality of the EEG Channels during Scoliosis Correction Surgeries Using a Wavelet Decomposition Technique
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This paper presents a comparison between the electroencephalogram (EEG) channels during scoliosis correction surgeries. Surgeons use many hand tools and electronic devices that directly affect the EEG channels. These noises do not affect the EEG channels uniformly. This research provides a complete system to find the least affected channel by the noise. The presented system consists of five stages: filtering, wavelet decomposing (Level 4), processing the signal bands using four different criteria (mean, energy, entropy and standard deviation), finding the useful channel according to the criteria’s value and, finally, generating a combinational signal from Channels 1 and 2. Experimentally, two channels of EEG data were recorded fro

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Publication Date
Sun Jan 01 2023
Journal Name
The Egyptian Journal Of Hospital Medicine
The Effect of a Program Using Auxiliary Tools to Improve The Long Passing Skill of Football Juniors
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Publication Date
Sat Apr 24 2021
Journal Name
Turkish Journal Of Computer And Mathematics Education (turcomat)
A Linguistic Study of Epitaphs in Selected English Texts
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This research aims at analysing epitaphs written by Thomas Moore for the memory of Rupert Southey, the epitaph is analysed linguistically and stylistically on four levels graphology, phonology, morphology, and lexico-syntax level to explore the elements that the writer uses the most at each level. Bearing in mind Nowottny approach (1962) (to text analysis) who believes that the linguistic analysis of a literary text is not just a marginal but a necessity” (Bakuuro etal., 2018:34). The researcher has selected and analysed a written epitaph of famous individual associated with English, literature. The study involves both literary and linguistic analysis, with much more concentration through the analysis on the aspect of linguistics. In fact

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Publication Date
Tue Mar 01 2022
Journal Name
Bulletin Of The Australian Mathematical Society
A DYNAMICAL STUDY OF SALINE PLUMES IN DESALINATION OUTFALLS
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Publication Date
Mon Dec 14 2020
Journal Name
The Fourth International Conference Of Linguistic Studies
A pragmatic study of refusals among Iraqi EFL learners
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The speech act of refusals has been studied widely either alone or in relation to such areas as apology, requests, promotion, and invitation. The present study aims to investigate the strategies employed by Iraqi females in refusing marriage proposals. It attempts to explore their preferences to respond directly or indirectly in relation to their ages and educational background of the parents. The sample of the study consists of 25 participants; they are learners of English as a foreign language (EFL) at the College of Education for Women/ University of Baghdad. The data are collected by using a discourse completion task (DCT) followed by a follow up interview. The researchers used a Google form shared via emails to get responses from the p

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