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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
Mon Dec 05 2022
Journal Name
Baghdad Science Journal
Electron lens Optimization for Beam Physics Research using the Integrated Optics Test Accelerator
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This study proposed control system that has been presented to control the electron lens resistance in order to obtain a stabilized electron lens power. This study will layout the fundamental challenges, hypothetical plan arrangements and development condition for the Integrable Optics Test Accelerator (IOTA) in progress at Fermilab. Thus, an effective automatic gain  control (AGC) unit has been introduced which prevents fluctuations in the internal resistance of the electronic lens caused by environmental influences to affect the system's current and power values ​​and keep them in stable amounts. Utilizing this unit has obtained level balanced out system un impacted with electronic lens surrounding natural varieties.

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Publication Date
Sat Dec 30 2023
Journal Name
Journal Of Economics And Administrative Sciences
The Cluster Analysis by Using Nonparametric Cubic B-Spline Modeling for Longitudinal Data
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Longitudinal data is becoming increasingly common, especially in the medical and economic fields, and various methods have been analyzed and developed to analyze this type of data.

In this research, the focus was on compiling and analyzing this data, as cluster analysis plays an important role in identifying and grouping co-expressed subfiles over time and employing them on the nonparametric smoothing cubic B-spline model, which is characterized by providing continuous first and second derivatives, resulting in a smoother curve with fewer abrupt changes in slope. It is also more flexible and can pick up on more complex patterns and fluctuations in the data.

The longitudinal balanced data profile was compiled into subgroup

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Publication Date
Mon Mar 29 2021
Journal Name
Journal Of Engineering
Extracting Four Solar Model Electrical Parameters of Mono-Crystalline Silicon (mc-Si) and Thin Film (CIGS) Solar Modules using Different Methods
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Experimental measurements were done for characterizing current-voltage and power-voltage of two types of photovoltaic (PV) solar modules; monocrystalline silicon (mc-Si) and copper indium gallium di-selenide (CIGS). The conversion efficiency depends on many factors, such as irradiation and temperature. The assembling measures as a rule cause contrast in electrical boundaries, even in cells of a similar kind. Additionally, if the misfortunes because of cell associations in a module are considered, it is hard to track down two indistinguishable photovoltaic modules. This way, just the I-V, and P-V bends' trial estimation permit knowing the electrical boundaries of a photovoltaic gadget with accuracy. This measure

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Publication Date
Sun Jan 01 2023
Journal Name
Advances In The Theory Of Nonlinear Analysis And Its Application
The Influence of the Magnetic Domain on The Peristaltic Motion of The Non-Newtonian Fluid in A Curved Tube
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Publication Date
Sun Sep 30 2018
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Kinetic Study of Hydroisomerization of n-Decane using Pt/SAPO-11 catalysts
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The hydroisomerization of n-decane was studied on SAPO-11 catalyst. Catalyst of 0.25wt.%Pt/SAPO-11 was prepared locally and used in the present work. The hydroconversion performed in a continuous fixed-bed laboratory reaction unit. Experiments of n-decane isomerization were performed in a temperature range of 200 to 275°C,LHSV range of 0.5-2 h-1, and hydrogen to decane mole ratio of 2.1-8.2. The results show that the n-decane conversion increases with increasing temperature and  decreasing LHSV , the maximum conversion 56.77 % was achieved at temperature 275°C and LHSV of 0.5 h-1. The kinetic of n-decane isomerization was also studied and the reaction was first order. The kinetic analysis also showed that the activation energy eq

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Publication Date
Sun Sep 30 2018
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Kinetic Study of Hydroisomerization of n-Decane using Pt/SAPO-11 catalysts
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The hydroisomerization of n-decane was studied on SAPO-11 catalyst. Catalyst of 0.25wt.%Pt/SAPO-11 was prepared locally and used in the present work. The hydroconversion performed in a continuous fixed-bed laboratory reaction unit. Experiments of n-decane isomerization were performed in a temperature range of 200 to 275°C,LHSV range of 0.5-2 h-1, and hydrogen to decane mole ratio of 2.1-8.2. The results show that the n-decane conversion increases with increasing temperature and  decreasing LHSV , the maximum conversion 56.77 % was achieved at temperature 275°C and LHSV of 0.5 h-1. The kinetic of n-decane isomerization was also studied and the reaction was first order. The kinetic analysis also showed that the

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Publication Date
Sun Sep 01 2019
Journal Name
Journal Of Physics: Conference Series
Integral transforms defined by a new fractional class of analytic function in a complex Banach space
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Abstract<p>In this effort, we define a new class of fractional analytic functions containing functional parameters in the open unit disk. By employing this class, we introduce two types of fractional operators, differential and integral. The fractional differential operator is considered to be in the sense of Ruscheweyh differential operator, while the fractional integral operator is in the sense of Noor integral. The boundedness and compactness in a complex Banach space are discussed. Other studies are illustrated in the sequel.</p>
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Publication Date
Tue Aug 04 2020
Journal Name
Indonesian Journal Of Pharmacy
Design and Synthesis of Novel Derivatives of 4-(6-(4-Substituted Phenyl)-7H-[1,2,4] Triazolo[3,4-b][1,3,4]Thiadiazin-3- yl) Phenol as a Potent Inhibitor of Tubulin with Antitumor Activity
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Publication Date
Fri Jun 15 2018
Journal Name
Преподаватель Xxi век
COMPARATIVE ANALYSIS OF TYPES OF METAPHORS OF RUSSIAN AND ARABIC LANGUAGES
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Metaphor is one of the most important linguistic phenomena of the artistic text, as it is the expression of the author’s emotions and evaluations, the result of a deep inner transformation of the semantic words and visual means of reflecting the national culture of each people. This paper examines the concept of linguistic metaphors and analyzes its types in the Russian and Arabic linguistics, provides a comparative analysis of metaphors in Russian and Arabic — all this allows to conclude that metaphorization is characteris- tic of different parts of speech. In the Russian language stylistic differentiation of the metaphors expressed more than in Arabic, so translation of many “sty- listic” metaphors from Russian into Arabic due to

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Publication Date
Fri May 01 2026
Journal Name
Results In Chemistry
Advanced spectrofluorimetric determination of ascorbic acid via serotonin hydrochloride quenching using a twin solar cell device with eight-angled blue radiation sources
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novel spectrofluorimetric flow injection analysis (FIA) method was developed for the selective quantification of ascorbic acid via fluorescence quenching of serotonin hydrochloride. The system employs a custom-designed photometric array comprising 16 irradiation sources arranged in a dual-axis matrix—eight aligned horizontally and eight orthogonally, enabling multi-angle excitation and enhanced spectral resolution. Fluorescence signals were captured using a twin-pair solar cell detector, offering high sensitivity and minimal optical interference. The method exhibited a linear calibration range of 0.1–30 limit of detection (LOD) of 0.025 μ μ g/mL with a correlation coefficient (r mol /L, equivalent to 4.403 * 10 4 μ 2 ) of 0.9966, a g

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