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GEOMETRY OPTIMIZATION OF COUPLING ALLIN -METFORMIN USING DFT/B3LYP MOLECULAR MODELLING TECHNIQUE: GEOMETRY OPTIMIZATION OF COUPLING ALLIN -METFORMIN USING DFT/B3LYP MOLECULAR MODELLING TECHNIQUE
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This researchpaper includes the incorporation of Alliin at various energy levels and angles 

With Metformin using Gaussian 09 and Gaussian view 06. Two computers were used in this work. Samples were generated to draw, integrate, simulate and measure the value of the potential energy surface by means of which the lowest energy value was (-1227.408au). The best correlation compound was achieved between Alliin and Metformin through the low energy values where the best place for metformin to bind was through (CH2-).  This is considered to be very useful for the industrial application of drugs.

This level of calculation was used for physical and quantum properties such as total energy, HOMO and LUMO orbitals energies, and power gap. Besides, the calculation of FT-IR spectra in the range 400-4000 cm-1 was calculated in addition to the essential vibrational frequencies and the intensity of the vibrational bands. Moreover, the chemical displacement of the 1H and 13C NMR of the compound in the ground state was studied.

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Publication Date
Mon Jan 01 2024
Journal Name
Journal Of Molecular Structure
Synthesis, biomedical activities, and molecular docking study of novel chromone derivatives
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Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
Morphological, Molecular and Pollen Grain Investigations of Salix Species in Egypt
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Genus Salix is among family Salicaceae, distributing in the northern hemisphere. It is represented in Egypt by two species (Salix mucronata and Salix tetrasperma). The classification of Salix at the generic and infra-generic levels is still outstanding. We have agreed to list the Egyptian species of this genus. We collected them during field trips to most Egyptian habitats; fresh and herbarium specimens were subjected to taxonomic revision based on morphological characters; scanning electron microscope (SEM) for pollen grains; isozyme analysis using esterase and peroxidase enzymes and genetic diversity using random amplified polymorphic DNA (RAPD). We recorded that both sexes of S.

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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
Wed Jun 01 2022
Journal Name
Baghdad Science Journal
Variable Selection Using aModified Gibbs Sampler Algorithm with Application on Rock Strength Dataset
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Variable selection is an essential and necessary task in the statistical modeling field. Several studies have triedto develop and standardize the process of variable selection, but it isdifficultto do so. The first question a researcher needs to ask himself/herself what are the most significant variables that should be used to describe a given dataset’s response. In thispaper, a new method for variable selection using Gibbs sampler techniqueshas beendeveloped.First, the model is defined, and the posterior distributions for all the parameters are derived.The new variable selection methodis tested usingfour simulation datasets. The new approachiscompared with some existingtechniques: Ordinary Least Squared (OLS), Least Absolute Shrinkage

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Publication Date
Tue Mar 30 2021
Journal Name
Baghdad Science Journal
Solving Fractional Damped Burgers' Equation Approximately by Using The Sumudu Transform (ST) Method
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       In this work, the fractional damped Burger's equation (FDBE) formula    = 0,

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Publication Date
Mon Dec 11 2017
Journal Name
Al-khwarizmi Engineering Journal
Study the Characterization of Adding Polymer-Surfactant Agent on the Drag Reduction Phenomena in Pipeline Flow System
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  Abstract    

In this study, the effect of carboxylic methyl cellulose (CMC), and sodium dodcyl benzene sulfonate (SDBS) as an aqueous solution on the drag reduction was investigated. Different concentrations of (CMC) and (SDBS) such as (50, 100, 150, 200, 250, 300, 350, 400, 450, and 500 ppm) were used to analyze the aqueous solution properties, including surface tension, conductivity, and shear viscosity. The optimum four concentrations (i.e., 50, 100, 200, and 300 ppm) of fluid properties were utilized to find their effect on the drag reduction. Two different PVC pipe diameters (i.e., 1" and 3/4") were used in this work. The  results showed that blending CMC with SDBS gives

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Publication Date
Sun Dec 01 2019
Journal Name
Journal Of Economics And Administrative Sciences
Use Generalized Pareto Survival Models to Estimation Optimal Survival Time for Myocardial Infarction Patients
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The survival analysis is one of the modern methods of analysis that is based on the fact that the dependent variable represents time until the event concerned in the study. There are many survival models that deal with the impact of explanatory factors on the likelihood of survival, including the models proposed by the world, David Cox, one of the most important and common models of survival, where it consists of two functions, one of which is a parametric function that does not depend on the survival time and the other a nonparametric function that depends on times of survival, which the Cox model is defined as a semi parametric model, The set of parametric models that depend on the time-to-event distribution parameters such as

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Publication Date
Fri Mar 01 2024
Journal Name
Baghdad Science Journal
Spatial Distribution of Heavy Element in Erbil's Municipal Landfills by Using GIS
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Untreated municipal solid waste (MSW) release onto land is prevalent in developing countries. To reduce the high levels of harmful components in polluted soils, a proper evaluation of heavy metal concentrations in Erbil's Kani Qrzhala dump between August 2021 and February 2022 is required. The purpose of this research was to examine the impact of improper solid waste disposal on soil properties within a landfill by assessing the risks of contamination for eight heavy elements in two separate layers of the soil by using geoaccumulation index (I-geo) and pollution load index (PLI) supported. The ArcGIS software was employed to map the spatial distribution of heavy element pollution and potential ecological risks. The I-geo values in summe

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Publication Date
Sun Sep 01 2019
Journal Name
Al-khwarizmi Engineering Journal
Pneumatic Control System of Automatic Production Line Using Two Method of SCADA/HMI Implement PLC
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       This work focuses on the implementation of interfaces for human machine interaction (HMI) for control and monitor of automatic production line. The automatic production line which can performance feeding, transportation, sorting functions.      

            The objectives of this work are implemented two SCADA/HMI system using two different software. TIA portal software was used to build HMI, alarm, and trends in touch panel which are helped the operator to control and monitor the production line. LabVIEW software was used to build HMI and trends on the computer screen and was linked with Micros

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Publication Date
Fri Dec 31 2021
Journal Name
Iraqi Journal Of Laser
Laser Microdrilling and Nanodrilling of 8009 Aluminium Alloy using Nanoparticles
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 The microdrilling and nanodrilling holes are produced by a Q-switched Nd :YAG laser (1064 nm) interaction with 8009 Al alloy using nanoparticles. Two kinds of nanoparticles were used with this alloy. These nanoparticles are tungsten carbide (WC) and silica carbide (SiC). In this work, the microholes and nanoholes have been investigated with different laser pulse energies (600, 700 and 800)mJ, different repetition rates (5Hz and 10Hz) and different concentration of nanoparticles (90%, 50% and 5% ). The results indicate that  the microholes and nanoholes have been achieved when the laser pulse energy is 600 mJ, laser repetition rate is 5Hz, and the concentration of the  nanoparticles (for the two types of n

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