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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
Wed Mar 01 2017
Journal Name
International Communications In Heat And Mass Transfer
Optimization, modeling and accurate prediction of thermal conductivity and dynamic viscosity of stabilized ethylene glycol and water mixture Al 2 O 3 nanofluids by NSGA-II using ANN
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In this study, multi-objective optimization of nanofluid aluminum oxide in a mixture of water and ethylene glycol (40:60) is studied. In order to reduce viscosity and increase thermal conductivity of nanofluids, NSGA-II algorithm is used to alter the temperature and volume fraction of nanoparticles. Neural network modeling of experimental data is used to obtain the values of viscosity and thermal conductivity on temperature and volume fraction of nanoparticles. In order to evaluate the optimization objective functions, neural network optimization is connected to NSGA-II algorithm and at any time assessment of the fitness function, the neural network model is called. Finally, Pareto Front and the corresponding optimum points are provided and

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Publication Date
Sun Jun 02 2013
Journal Name
Baghdad Science Journal
Computational Optimization of the Radial and Spiral Distortion Aberration Coefficients of Magnetic Deflector
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Abstract:The optimum design of the magnetic deflector with the lowest values of the radial and spiral distortion aberration coefficients was computed. The optimized calculations were made using three models, Glaser bell-shaped, Grivet-lenz and exponential models. By using the optimum axial field distribution, the pole pieces shape which gave rise to those field distributions was found by using the reconstruction method. The calculations show that the results of the three models coincide at the lower values of the excitation parameter. In general the Glaser- bell shaped model gives the optimum results at the whole range of the excitation parameter under investigation.The negative values of the spiral distortion aberration coefficient appears

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Publication Date
Thu May 01 2008
Journal Name
2008 International Conference On Computer And Communication Engineering
A binary Particle Swarm Optimization for attacking knapsacks Cipher Algorithm
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Publication Date
Thu Oct 01 2015
Journal Name
Engineering And Technology Journal
Genetic Based Optimization Models for Enhancing Multi- Document Text Summarization
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Publication Date
Tue Feb 01 2022
Journal Name
Baghdad Science Journal
Retina Based Glowworm Swarm Optimization for Random Cryptographic Key Generation
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The biometric-based keys generation represents the utilization of the extracted features from the human anatomical (physiological) traits like a fingerprint, retina, etc. or behavioral traits like a signature. The retina biometric has inherent robustness, therefore, it is capable of generating random keys with a higher security level compared to the other biometric traits. In this paper, an effective system to generate secure, robust and unique random keys based on retina features has been proposed for cryptographic applications. The retina features are extracted by using the algorithm of glowworm swarm optimization (GSO) that provides promising results through the experiments using the standard retina databases. Additionally, in order t

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Publication Date
Sat Jan 01 2022
Journal Name
Latin American Journal Of Solids And Structures
Peak Ground Acceleration Models Predictions Utilizing Two Metaheuristic Optimization Techniques
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Publication Date
Thu Feb 01 2024
Journal Name
Baghdad Science Journal
A Novel Gravity ‎Optimization Algorithm for Extractive Arabic Text Summarization
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An automatic text summarization system mimics how humans summarize by picking the most ‎significant sentences in a source text. However, the complexities of the Arabic language have become ‎challenging to obtain information quickly and effectively. The main disadvantage of the ‎traditional approaches is that they are strictly constrained (especially for the Arabic language) by the ‎accuracy of sentence feature ‎functions, weighting schemes, ‎and similarity calculations. On the other hand, the meta-heuristic search approaches have a feature tha

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Publication Date
Sat Jan 01 2022
Journal Name
Latin American Journal Of Solids And Structures
Peak Ground Acceleration Models Predictions Utilizing Two Metaheuristic Optimization Techniques
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Publication Date
Tue Aug 01 2023
Journal Name
Baghdad Science Journal
Corrosion Inhibition of Medium Carbon Steel in the Acidic Medium Using Alcoholic and Aqueous Extract of Kujarat Tea Plant
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This study deals with the corrosion inhibition of metal corrosion process of medium carbon steel using 1M HCl for kinetic studies and rate reaction determination. The weight loss method is applied to pieces of Medium carbon steel divided to Cubans with dimensions (0.4*2*2.4) cm , and use Tafel Extrapolation Method, the samples were polished using carbide silicon paper with dimensions of (180,200,400,600,800,1000). The samples were immersed in the alcoholic medium ethanol at a temperature 293K for 3hr. Natural inhibitor Kujarat Tea (Hibiscus sabdarriffa L.) is used which is extracted in aqueous and alcoholic medium, different concentrations (1000،2000, 3000) ppm have been used ; The best concentration found through the results is a conce

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Publication Date
Tue Jul 14 2020
Journal Name
Baghdad Science Journal
The Green Synthesize of Zinc Oxide Catalyst Using Pomegranate Peels Extract for the Photocatalytic Degradation of Methylene Blue Dye
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In this study, the zinc oxide NPs have been synthesized from the fresh pomegranate peels extract using the precipitation method. The ZnO nanoparticles were produced from the reaction of fresh peels extract with zinc acetate salt which was used as zinc source in the presence of 2 M NaOH. The green synthesized nanoparticles were characterized through X-ray diffraction (XRD), UV-Vis diffuse reflection spectroscopy, Fourier transform infrared spectroscopy (FTIR), and Atomic force microscopy (AFM). The XRD patterns confirm the formation of hexagonal wurtzite phase structure for ZnO synthesized using pomegranate peels extract with average crystalline size of 28 nm. FTIR spectra identify the presence of many active functional groups for the pom

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