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A Comparative Study for the Accuracy of Three Molecular Docking Programs Using HIV-1 Protease Inhibitors as a Model
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Flexible molecular docking is a computational method of structure-based drug design to evaluate binding interactions between receptor and ligand and identify the ligand conformation within the receptor pocket. Currently, various molecular docking programs are extensively applied; therefore, realizing accuracy and performance of the various docking programs could have a significant value. In this comparative study, the performance and accuracy of three widely used non-commercial docking software (AutoDock Vina, 1-Click Docking, and UCSF DOCK) was evaluated through investigations of the predicted binding affinity and binding conformation of the same set of small molecules (HIV-1 protease inhibitors) and a protein target HIV-1 protease enzyme. The tested sets are composed of eight receptor-ligand complexes with high resolution crystal structures downloaded from Protein Data Bank website. Molecular dockings were applied between approved HIV-1 protease inhibitors and the HIV-1 protease using AutoDock Vina, 1-Click Docking, and DOCK6. Then, docking poses of the top-ranked solution was realized using UCSF Chimera. Furthermore, Pearson correlation coefficient (r) and coefficient of determination (r2) between the experimental results and the top scored docking results of each program were calculated using Graphpad prism V9.2. After comparing saquinavir top scored binding poses of each docking program with the crystal structure, various conformational changes were observed. Moreover, according to the relative comparison between the top ranked calculated ?Gbinding values against the experimental results, r2 value of AutoDock Vina, 1-Click Docking, and DOCK6 were 0.65, 0.41, and 0.005, respectively. The outcome of this study shows that the top scored binding free energy could not produce the best pose prediction. In addition, AutoDock Vina results have the highest correlation with the experimental results.

 

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Publication Date
Sun Jan 27 2019
Journal Name
Journal Of The College Of Education For Women
Music and Singing in The Heritage of Baghdadi The 1930s is a Model
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Music and singing are always associated with the movement of society and the emergence of cultural and artistic activities other.
The social and political transformations of the 1930s helped to disseminate the study Music and music in the city of Baghdad and across Iraq This is the beginning of a new era of musical art alongside other arts.
While achieving musical arts A new step was advanced by publishing a technical study among the younger generation they were looking for to contribute to the musical field On the other hand, the city of Baghdad during the period of research many musical and musical performances Egyptian teams have provided many artistic activities and events which have had a significant impact on the development

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Publication Date
Mon Oct 01 2018
Journal Name
Al–bahith Al–a'alami
Axiology of Electronic programs in updating the methodology of information and communication sciences Tropes 8.4 Case Study
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The study aims to display the scientific benefit offered by modern electronic programs for various scientific research methods, while determining the positive scientific role played by these programs in modernizing the methodologies and logic of scientific thinking, especially with the rapid development of the sciences and their curricula.
These programs link accurately with scientific results. The importance of the study is to provide practical mechanisms to highlight the scientific projection of the electronic programs in various steps of scientific research.
A case study was used for Tropes version 8.4, which analyzes written, audio and visual semantic texts and presents a set of statistical results that facilitate the difficult

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Publication Date
Sun Mar 07 2010
Journal Name
Baghdad Science Journal
Study of the properties of Ru-isotopes using the proton-neutron interacting boson model (IBM-2)
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The proton-neutron interacting boson model (IBM-2) has been used to make a schematic study of the Ruthenium ( ) isotopes of mass region around with and . For each isotope of the values of the IBM-2 Hamiltonian parameters, which yield an acceptable results for excitation energies in comparison with those of experimental data, have been determined. Fixed values of the effective charges ( ) and of the proton and neutron g factors ( and ) have been chosen for all isotopes under study. The calculated electric quadrupole moments of state, transitions, the magnetic dipole moments transitions and mixing ratios are in reasonable agreement with the experimental data.

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Publication Date
Tue Sep 01 2020
Journal Name
Iraqi Journal Of Physics
Study of the nuclear structure of halo nuclei 23O and 24F using the two-body model
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The nuclear structure included the matter, proton and neutron densities of the ground state, the nuclear root-mean-square (rms) radii and elastic form factors of one neutron 23O and 24F halo nuclei have been studied by the two body model of  within the harmonic oscillator (HO) and Woods-Saxon (WS) radial wave functions. The calculated results show that the two body model within the HO and WS radial wave functions succeed in reproducing neutron halo in these exotic nuclei. Moreover, the Glauber model at high energy has been used to calculated the rms radii and reaction cross section of these nuclei.

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Publication Date
Mon Mar 01 2021
Journal Name
Iraqi Journal Of Physics
Study of the proton halo structure of nuclei 23Al and 27P using the binary cluster model
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The neutron, proton, and matter densities of the ground state of the proton-rich 23Al and 27P exotic nuclei were analyzed using the binary cluster model (BCM). Two density parameterizations were used in BCM calculations namely; Gaussian (GS) and harmonic oscillator (HO) parameterizations. According to the calculated results, it found that the BCM gives a good description of the nuclear structure for above proton-rich exotic nuclei. The elastic form factors of the unstable 23Al and 27P exotic nuclei and those of their stable isotopes 27Al and 31P are studied by the plane-wave Born approximation. The main difference between the elastic form factors of unstable nuclei and the

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Publication Date
Fri Jun 01 2012
Journal Name
Journal Of Economics And Administrative Sciences
Handling a problem of transport solid waste in Baghdad City to Healthy landfill sites using transportation Model
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 A problem of solid waste became in the present day common global problem among all countries, whether developing or developed countries, and can say that no country in the world today is immuning from this dilemma which must find appropriate solutions. The problem has reached a stage that can not ignore or delay, but has became a daily problem occupies the minds of ecologists, economists and politicians took occupies center front in the lists of  priorities for the countries in terms of finding solutions to the rapid scientific and radical them. and that transport costs constitute an important component of total costs borne by the municipal districts in the process of disposal of solid waste, so any improvement in the

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Publication Date
Sat Oct 01 2011
Journal Name
Journal Of Engineering
MECHANICAL DEGRADATION OF HIGH MOLECULAR WEIGHT POLYMER WITH SURFACTANT ADDITION IN A ROTATING DISK APPARATUS
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Mechanical degradation hampers the practical usage of polymers for turbulent drag reduction
application. Mechanical degradation refers to the chemical process in which the activation energy of
polymer chain scission is exceeded by mechanical action on the polymer chain, and bond rupture
occurs. When a water-soluble polymer and surfactant are mixed in water solution, the specific structures
(aggregates) are formed, in which polymer film is formed around micelle. In this work, Xanthan gum (XG) –
Sodium lauryl ether sulfate (SELS) complex formation and its effect on percentage viscosity reduction
(%VR) was studied. It was found that SELS surfactant reduced the mechanical degradation of XG much
more efficiently than th

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Publication Date
Wed Oct 09 2019
Journal Name
Journal Of The College Of Education For Women
Silence as a Means of Communication in Harold Pinter’s The Caretaker
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Harold Pinter’s The Caretaker(1959) clearly portrays a lack of communication among the characters of the play which refers to the condition of modern man. This failure of communication led Harold Pinter to use a lot of pauses and silences in all the plays he wrote instead of words. Samuel Beckett preceded Pinter in doing so in his plays and one way to express the bewilderment of modern man during the 20th century is through the use of no language in the dramatic works. Language is no more important to modern man; instead, he uses silence to express his feelings. Silence is more powerful than the words themselves. That’s why long and short pauses can be seen throughout all Pinter’s plays.

In this play, th

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Publication Date
Wed Jul 01 2020
Journal Name
Iop Conference Series: Materials Science And Engineering
Automation in architecture and its effect on the regeneration of traditional buildings: Al-Shawi House as a case study
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Abstract<p>The increased applications of technology in the field of architecture, especially digital technology and aspects of automation, have made a major impact on various aspects of local architecture, especially the traditional ones. As these technologies have succeeded in integrating many technological applications in many traditional and heritage buildings and taking them to more complex uses. And included in it characteristics that were not contained, therefore the research problem was concentrated in the absence of a holistic view of the role of the aspects of automation as a technological and design effect and its mutual effects on traditional buildings (especially the traditional Bagh</p> ... Show More
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Publication Date
Thu Sep 01 2022
Journal Name
Iraqi Journal Of Computers, Communications, Control And Systems Engineering
A Framework for Predicting Airfare Prices Using Machine Learning
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Many academics have concentrated on applying machine learning to retrieve information from databases to enable researchers to perform better. A difficult issue in prediction models is the selection of practical strategies that yield satisfactory forecast accuracy. Traditional software testing techniques have been extended to testing machine learning systems; however, they are insufficient for the latter because of the diversity of problems that machine learning systems create. Hence, the proposed methodologies were used to predict flight prices. A variety of artificial intelligence algorithms are used to attain the required, such as Bayesian modeling techniques such as Stochastic Gradient Descent (SGD), Adaptive boosting (ADA), Decision Tre

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