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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
Mon Dec 30 2002
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
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Publication Date
Wed Jul 20 2022
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
A Theoretical Investigation of Charge Transfer Dynamics from Sensitized Molecule D35CPDT Dye to SnO_2 and TiO_2 Semiconductor

In this research, the dynamics process of charge transfer from the sensitized  D35CPDT dye to tin(iv) oxide( ) or titanium dioxide (  ) semiconductors are carried out by using a quantum model for charge transfer. Different chemical solvents Pyridine, 2-Methoxyethanol. Ethanol, Acetonitrile, and Methanol have been used with both systems as polar media surrounded the systems. The rate for charge transfer from photo-excitation D35CPDTdye and injection into the conduction band of  or  semiconductors vary from a  to  for system and from a   to  for the system, depending on the charge transfer parameters strength coupling, free energy, potential of donor and acceptor in the system. The charge transfer rate in D35CPDT /  the syst

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Publication Date
Thu Jan 01 2015
Journal Name
Iraqi Journal Of Science
Keystroke Dynamics Authentication based on Naïve Bayes Classifier

Authentication is the process of determining whether someone or something is, in fact, who or what it is declared to be. As the dependence upon computers and computer networks grows, the need for user authentication has increased. User’s claimed identity can be verified by one of several methods. One of the most popular of these methods is represented by (something user know), such as password or Personal Identification Number (PIN). Biometrics is the science and technology of authentication by identifying the living individual’s physiological or behavioral attributes. Keystroke authentication is a new behavioral access control system to identify legitimate users via their typing behavior. The objective of this paper is to provide user

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Publication Date
Thu Mar 16 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Crystal Properties 4SO2Influence of Doping on K

Single crystals of pure and Cu+2,Fe+2 doped potassium sulfate were grown from aqueous solutions by the slow evaporation technique at room temperature. with dimension of (11x9 x4)mm3 and ( 10x 8x 5)mm3 for crystal doping with Cu &Fe respectively. The influence of doping on crystal growth and its structure revealed a change in their lattice parameters(a=7.479 Ã… ,b=10.079 Ã… ,c=5.772 Ã…)for pure and doping (a=9.687 Ã…, b=14.926 Ã… ,c= 9.125 Ã…) & (a=9.638 Ã… , b= 8.045 Ã… ,c=3.271 Ã…) for Cu & Fe respectively. Structure analysis of the grown crystals were obtained by X-Ray powder diffraction measurements. The diffraction patterns were analyzed by the Rietveld refinement method. Rietveld refinement plo

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Publication Date
Thu Apr 28 2022
Journal Name
Iraqi Journal Of Science
Molecular and Bacteriological Detection of Some Bacterial Vaginosis Associate Bacteria in Women

Bacterial vaginosis (BV) is one of the most common genital infections among women in the childbearing age. Many novel, fastidious and uncultivated bacterial species are related with BV. These are called bacterial vaginosis associated bacteria (BVAB), present in trace amount and have a significant role in the infection. A total of 80 vaginal swabs were obtained from 80 pregnant and non-pregnant women. Samples were collected from different hospitals in Baghdad city and Al-Kut city.
Clinically, 60 sample among 80 were gave positive results depending on Nugent score and Amsel criteria ,the Bacteriologicall test showed the percentages of gram negative bacteria (E.coli ,K.pneumoniae, P.mirabilis, Ps.aeruginosaand A. baumanniiwere) were (38.

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Publication Date
Sat Jan 01 2022
Journal Name
Journal Of The Mechanical Behavior Of Materials
Molding and simulation sedimentation process using finite difference method
Abstract<p>The goal of this research is to develop a numerical model that can be used to simulate the sedimentation process under two scenarios: first, the flocculation unit is on duty, and second, the flocculation unit is out of commission. The general equation of flow and sediment transport were solved using the finite difference method, then coded using Matlab software. The result of this study was: the difference in removal efficiency between the coded model and operational model for each particle size dataset was very close, with a difference value of +3.01%, indicating that the model can be used to predict the removal efficiency of a rectangular sedimentation basin. The study also revealed</p> ... Show More
Publication Date
Mon May 04 2020
Journal Name
Biochemical And Cellular Archives
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Publication Date
Tue Jun 01 2021
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Genomics and Molecular Phylogenetics Tree Analysis of Actinopolyspora Iraqiensis

Actinopolyspora iraqiensis IQ-H1 is a novel strain of actinobacteria isolated from extremely halophilic soil samples in Iraq. The whole-genome sequence of this strain is deposited in the National Center for Biotechnology Information (NCBI) GenBank under the accession number NZ_AICW01000000. In this study, the genome features and the molecular phylogenetic tree of Act. iraqiensis IQ-H1are analyzed. The RAST tool was used for genome annotation. The genomic features were elucidated using QUAST tool. The circular genome map, and the core and pan-genome map of Act. iraqiensis IQ-H1 was generated using CGView and the GView tools respectively. The JSpeciesWS server was used for the tetranucleotide signature analysis a

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Publication Date
Mon Oct 10 2022
Journal Name
Research Journal Of Chemistry And Environment
Synthesis, Antioxidant ability and Docking study for new 4,4'-((2-(Aryl)-1H-benzo[d]imidazole-1,3(2H)- diyl)bis(methylene))diphenol)

New series of 4,4'-((2-(Aryl)-1H-benzo[d]imidazole1,3(2H)-diyl)bis(methylene))Diphenol(3a-g) was successfully synthesized from cyclization of the reduction product of bis Schiff bases (2) with aryl aldehydes bearing phenolic hydroxyl in the presence of acetic acid. The structure of these compounds was identified from FT-IR, 1H NMR, 13C NMR and EIMs. The Antioxidant capability was screened by DPPH and FRAP assays. Both assays showed antioxidant capability more than BHT as well. Compounds 3b and 3c showed antioxidant capacity slightly less than ascorbic acid. The docking study for theses compound was carried out as III DNA polymerase inhibitor. The results of docking demonstrated that the increase in hinderances around phenolic hydroxyl for t

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Publication Date
Sun Sep 25 2022
Journal Name
Research Journal Of Chemistry And Environment
Synthesis, Antioxidant ability and Docking study for new 4,4'-((2-(Aryl)-1H-benzo[d]imidazole-1,3(2H)-diyl)bis(methylene))diphenol)

New series of 4,4'-((2-(Aryl)-1H-benzo[d]imidazole-1,3(2H)-diyl)bis(methylene))Diphenol(3a-g) was successfully synthesized from cyclization of the reduction product of bis Schiff bases (2) with aryl aldehydes bearing phenolic hydroxyl in the presence of acetic acid. The structure of these compounds was identified from FT-IR, 1H NMR, 13C NMR and EIMs. The Antioxidant capability was screened by DPPH and FRAP assays. Both assays showed antioxidant capability more than BHT as well. Compounds 3b and 3c showed antioxidant capacity slightly less than ascorbic acid. The docking study for theses compound was carried out as III DNA polymerase inhibitor. The results of docking demonstrated that the increase in hinderances around phenolic hydr

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