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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
Sun May 17 2020
Journal Name
Iraqi Journal Of Science
Dynamics and optimal Harvesting strategy for biological models with Beverton –Holt growth

In this work, the dynamic behavior of discrete models is analyzed with Beverton- Holt function growth . All equilibria are found . The existence and local stability are investigated of all its equilibria.. The optimal harvest strategy is done for the system by using Pontryagin’s maximum principle to solve the optimality problem. Finally numerical simulations are used to solve the optimality problem and to enhance the results of mathematical analysis

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Publication Date
Mon Jan 28 2019
Journal Name
Iraqi Journal Of Science
Dynamics and an Optimal Policy for A Discrete Time System with Ricker Growth

The goal of this paper is to study dynamic behavior of a sporadic model (prey-predator). All fixed points of the model are found. We set the conditions that required to investigate the local stability of all fixed points. The model is extended to an optimal control model. The Pontryagin's maximum principle is used to achieve the optimal solutions. Finally, numerical simulations have been applied to confirm the theoretical results.

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Publication Date
Fri Jun 30 2023
Journal Name
Iraqi Journal Of Science
Topology Molecular Indices Relationship of Electronic Properties of N-Alkanes and Branched Alkanes

    Eight electronic properties; HUMO, LUMO, HOMO-LUMO energy gap, dipole moment point-charge, dipole moment hybrid, molecular weight, heat of formation and zero-point energy of 60 normal and branched alkanes were examined using topology molecular indices. All the electronic properties were calculated using semi-empirical self-consistent molecular orbital theory. The relationship of electronic calculation properties with seven models of topology indices based on degree and/or distance were obtained in terms of their correlation, regression and principal component analysis. Most of the properties were well-modelled (r2 > 0.82) by topology molecular indices except the dipole moment point-charge and hybrid. The PCA resulted

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Publication Date
Sat May 27 2017
Journal Name
Journal Of Pharmaceutical Sciences And Research
Synthesis, Preliminary Antimicrobial Evaluation and Molecular Docking of new Schiff bases of Ceftizoxime

Schiff bases of Ceftizoxime sodium were synthesized in an attempt to improve the antimicrobial spectrum of Ceftizoxime. Aminothiazole ring of Ceftizoxime is linked directly through an imino group to different aromatic aldehydes reacted by nucleophilic addition using trimethylamine (TEA), as a catalyst and refluxed in methanol. The antimicrobial activity was evaluated for such Schiff bases using disc diffusion method. Molecular docking was conducted on certain penicillin-binding proteins (PBPs) and carboxypeptidases using 1- click docking software. Schiff bases of Ceftizoxime were prepared with reasonable yields and their chemical structures were confirmed by spectral analysis (FTIR, 1H-NMR) and elemental microanalysis (CHNS). The antibacter

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Publication Date
Mon Jan 01 2024
Journal Name
Baghdad Science Journal
Molecular Identification of Methylorubrum extorquens using PCR-Amplified MxaF Gene Fragments as A Molecular Marker

  Methylotrophs bacteria are ubiquitous, and they have the ability to consume single carbon (C1) which makes them biological conversion machines. It is the first study to find facultative methylotrophic bacteria in contaminated soils in Iraq. Conventional PCR was employed to amplify MxaF that encodes methanol dehydrogenase enzyme. DNA templates were extracted from bacteria isolated from five contaminated sites in Basra. The gene specific PCR detected Methylorubrum extorquens as the most dominant species in these environments. The ability of M. extorquens to degrade aliphatic hydrocarbons compound was tested at the laboratory. Within 7 days, gas chromatographic (GC) studies of remaining utilize

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Publication Date
Tue Nov 01 2011
Journal Name
International Journal Of Mechanical And Materials Engineering
Simulation and design optimization of magneto rheological control valve

Magneto-rheological (MR) Valve is one of the devices generally used to control the speed of Hydraulic actuator using MR fluid. The performance of valve depends on the magnetic circuit design. Present study deals with a new design of MR valve. The finite element analysis is carried out on this valve to optimize its design. The design of the magnetic circuit is accomplished by magnetic finite element software such as Finite Element Method Magnetic (FEMM). The Model dimensions of MR valve, material properties and the circuit properties of valve coil are taken into account. The results of analysis are presented in terms of magnetic strength and magnetic flux density. The valve can be operated with variable flow rate by varying the current. It i

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Publication Date
Thu Mar 14 2019
Journal Name
Al-khwarizmi Engineering Journal
Creeping Gait Analysis and Simulation of a Quadruped Robot

A quadruped (four-legged) robot locomotion has the potential ability for using in different applications such as walking over soft and rough terrains and to grantee the mobility and flexibility. In general, quadruped robots have three main periodic gaits:  creeping gait, running gait and galloping gait. The main problem of the quadruped robot during walking is the needing to be statically stable for slow gaits such as creeping gait. The statically stable walking as a condition depends on the stability margins that calculated particularly for this gait. In this paper, the creeping gait sequence analysis of each leg step during the swing and fixed phases has been carried out. The calculation of the minimum stability margins depends up

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Publication Date
Tue Sep 08 2020
Journal Name
Baghdad Science Journal
Turbid of Water By Using Fuzzy C- Means and Hard K- Means

In this research two algorithms are applied, the first is Fuzzy C Means (FCM) algorithm and the second is hard K means (HKM) algorithm to know which of them is better than the others these two algorithms are applied on a set of data collected  from the Ministry of Planning on the water turbidity of five areas in Baghdad to know which of these areas are less turbid in clear water to see which months during the year are less turbid in clear water in the specified area.

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Publication Date
Tue Sep 08 2020
Journal Name
Baghdad Science Journal
Turbid of Water By Using Fuzzy C- Means and Hard K- Means

In this research two algorithms are applied, the first is Fuzzy C Means (FCM) algorithm and the second is hard K means (HKM) algorithm to know which of them is better than the others these two algorithms are applied on a set of data collected  from the Ministry of Planning on the water turbidity of five areas in Baghdad to know which of these areas are less turbid in clear water to see which months during the year are less turbid in clear water in the specified area.

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Publication Date
Thu Aug 02 2012
Journal Name
International Journal Of Advanced Research In Computer Science
User Authentication based on Keystroke Dynamics Using Backpropagation Network

Computer systems and networks are being used in almost every aspect of our daily life; as a result the security threats to computers and networks have also increased significantly. Traditionally, password-based user authentication is widely used to authenticate legitimate user in the current system0T but0T this method has many loop holes such as password sharing, shoulder surfing, brute force attack, dictionary attack, guessing, phishing and many more. The aim of this paper is to enhance the password authentication method by presenting a keystroke dynamics with back propagation neural network as a transparent layer of user authentication. Keystroke Dynamics is one of the famous and inexpensive behavioral biometric technologies, which identi

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