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Molecular Dynamics Simulation of Imidazole Aqueous Solution at 298.15, 303.15 and 308.15 K

  M D simulation of Imidazole aqueous solution at 298.15, 303.15 and 308.15 K was carried out by using OPLS force field from this simulation we calculate RDF of N-H… OH2 and N…HOH type of interactions, the results show that the hydration shell around N-H site at 5A0 decade with the increase of temperature and reformed at 10A0, so N site has two conserved hydration shells at approximate 4 and 6A0 respectively these are stable in this temperature range but the order and number of water molecules are varying with temperature specially the hydration shell at 4A0

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Publication Date
Fri May 01 2020
Journal Name
Journal Of Physics: Conference Series
The Dynamics and Analysis of Stage-Structured Predator-Prey Model Involving Disease and Refuge in Prey Population
Abstract<p>Start your abstract here the objective of this paper is to study the dynamical behaviour of an eco-epidemiological system. A prey-predator model involving infectious disease with refuge for prey population only, the (SI_) infectious disease is transmitted directly, within the prey species from external sources of the environment as well as, through direct contact between susceptible and infected individuals. Linear type of incidence rate is used to describe the transmission of infectious disease. While Holling type II of functional responses are adopted to describe the predation process of the susceptible and infected predator respectively. This model is represented mathematically by </p> ... Show More
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Publication Date
Mon Sep 18 2023
Journal Name
Communications In Mathematical Biology And Neuroscience
Contribution of hunting cooperation and antipredator behavior to the dynamics of the harvested prey-predator system

Fear, harvesting, hunting cooperation, and antipredator behavior are all important subjects in ecology. As a result, a modified Leslie-Gower prey-predator model containing these biological aspects is mathematically constructed, when the predation processes are described using the Beddington-DeAngelis type of functional response. The solution's positivity and boundedness are studied. The qualitative characteristics of the model are explored, including stability, persistence, and bifurcation analysis. To verify the gained theoretical findings and comprehend the consequences of modifying the system's parameters on their dynamical behavior, a detailed numerical investigation is carried out using MATLAB and Mathematica. It is discovered that the

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Publication Date
Sun Apr 30 2023
Journal Name
Iraqi Journal Of Science
The Impact of Fear and Prey Refuge on the Dynamics of the Food Web Involving Scavenger

        In this paper, the effects of prey’s fear on the dynamics of the prey, predator, and scavenger system incorporating a prey refuge with the linear type of functional response were studied theoretically as well as numerically approach. The local and global stabilities of all possible equilibrium points are investigated. The persistence conditions of the model are established. the local bifurcation analysis around the equilibrium points, as well as the Hopf bifurcation near the positive equilibrium point, are discussed and analyzed. Finally, numerical simulations are carried out, and the obtained trajectories are drowned using the application of Matlab version (6) to explain our found analytical

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Publication Date
Sun Jun 30 2013
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Kinetic Study and Simulation of Oleic Acid Esterification in Different Type of Reactors

Esterification reaction is most important reaction in biodiesel production. In this study, oleic acid was used as a suggested feedstock to study and simulate production of biodiesel. Batch esterification of oleic acid was carried out at operating conditions; temperature from 40 to 70 °C, ethanol to oleic acid molar ratio from 1/1 to 6/1, H2SO4 as the catalyst 1 and 5% wt of oleic acid, reaction time up to 180 min. The optimum conditions for the esterification reaction were molar ratio of ethanol/oleic acid 6/1, 5%wt H2SO4 relative to oleic acid, 70 °C, 90 min and conversion of oleic 0.92. The activation energy for the suggested model was 26625 J/mole for forward reaction and 42189 J/mole for equilibrium constant. The obtained results s

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Publication Date
Wed Nov 30 2022
Journal Name
Iraqi Journal Of Science
Breast Cancer Detection using Decision Tree and K-Nearest Neighbour Classifiers

      Data mining has the most important role in healthcare for discovering hidden relationships in big datasets, especially in breast cancer diagnostics, which is the most popular cause of death in the world. In this paper two algorithms are applied that are decision tree and K-Nearest Neighbour for diagnosing Breast Cancer Grad in order to reduce its risk on patients. In decision tree with feature selection, the Gini index gives an accuracy of %87.83, while with entropy, the feature selection gives an accuracy of %86.77. In both cases, Age appeared as the  most effective parameter, particularly when Age<49.5. Whereas  Ki67  appeared as a second effective parameter. Furthermore, K- Nearest Neighbor is based on the minimum err

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Publication Date
Wed Nov 30 2022
Journal Name
Iraqi Journal Of Science
Breast Cancer Detection using Decision Tree and K-Nearest Neighbour Classifiers

      Data mining has the most important role in healthcare for discovering hidden relationships in big datasets, especially in breast cancer diagnostics, which is the most popular cause of death in the world. In this paper two algorithms are applied that are decision tree and K-Nearest Neighbour for diagnosing Breast Cancer Grad in order to reduce its risk on patients. In decision tree with feature selection, the Gini index gives an accuracy of %87.83, while with entropy, the feature selection gives an accuracy of %86.77. In both cases, Age appeared as the  most effective parameter, particularly when Age<49.5. Whereas  Ki67  appeared as a second effective parameter. Furthermore, K- Nearest Neighbor is based on the minimu

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Publication Date
Sun Feb 10 2019
Journal Name
Journal Of The College Of Education For Women
DESIGN AND IMPLEMENTATION AN IRAQI CITIES DATABASE USING K-D TREE

This research include design and implementation of an Iraqi cities database using spatial data structure for storing data in two or more dimension called k-d tree .The proposed system should allow records to be inserted, deleted and searched by name or coordinate. All the programming of the proposed system written using Delphi ver. 7 and performed on personal computer (Intel core i3).

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Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
monte carlo simulation in the kinetics and mileculare

The primary focus of the study factor reverse polymerization styrene polymer kinetics and distribution weight Aljaia in Blma Aldhur free reverse The study was conducted wi Mamahakah and using the Monte Carlo method

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Publication Date
Wed Jun 20 2018
Journal Name
Al-academy
Simulation and its applications in contemporary graphic design

   The simulation is the oldest theory in art, since it appeared in the Greek aesthetic thought of the philosopher Plato, as we find in many of the thinkers and philosophers over a wide period of time to reach our world today. Our fascination with art in general and design art in particular is due to the creativity and innovations of the artist through the simulation, as well as the peculiarities in this simulation, which give objects signs and signals that may have an echo that sometimes does not exist in their physical reality.

   The real representation of life and design construction, descriptions of the expression of each of them in the form of intellectual construction and the ideas of producti

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Publication Date
Thu Feb 01 2024
Journal Name
Russian Journal Of Bioorganic Chemistry
Synthesis, Characterization of Formazan Derivatives from Isoniazid and Study Their Antioxidant Activity and Molecular Docking

Objective: Synthesis, Characterization of formazan derivatives and studies the antioxidant activity of prepared compounds and molecular docking. Methods: In this study, formazan compounds (III–XIV) were produced by combining Schiff base compounds (I), (II) with diazonium salts resulting from reactions of different aromatic amines with sodium nitrate in the presence of Con.HCl at 0–5°C. When isonicotinic acid hydrazide reacts with (N,N-dimethylbenzaldehyde, 4-hydroxy-3-methoxybenzaldehyde) in the presence glacial acetic acid as a solvent Schiff base compounds are created. Results: The prepared compounds were identified by FT-IR, 1H NMR, 13C NMR, then the antioxidant activity of the derivatives and molecular docking were studied. D

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