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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
Sat Jun 30 2018
Journal Name
Journal Inspector General
Some examples of police errors - a comparative study of the scope of civil liability between American and Iraqi laws
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Police play an important role in any society. Where they maintain public order by stopping and deterring crime and bringing criminals to justice. In order to achieve these objectives, they have certain means of law (search, arrest, use of force that may be lethal in some cases). However, such means may be misused in a way that harms members of society such as (Exceeding the Scope of a search warrant, violation of privacy of individuals, False Imprisonment, Excessive use of force, Sudden Deaths in custody, Sexual Assault and Harassment, Failure to respond for Domestic violence calls), which raises the civil liability of police officers and their agencies for such damage. Police officers may even abuse their characteristics even outside offic

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Publication Date
Thu Jun 15 2017
Journal Name
Journal Of Baghdad College Of Dentistry
Evaluation of the effect of preheating on micro leakage of Class II composites Restoration (A comparative in vitro study)
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Background: The aim of this in vitro study was to evaluate and compare the effect of preheating microleakage among three different filler size composites which include Filtektm Z250 micro hybrid, Z250xt Nano hybrid and nanocomposite Z350xt.  in Class II cavity preparation .

Materials and methods: sixty maxillary first premolars were prepared with class II cavities. Samples were divided into three groups according to material used    group A (FiltekZ250 micro hybrid). Group B(Z250xt Nano hybrid). Group C (nanocomposite Z350xt)and each group divided into two subgroups of ten teeth according to temperature of  composite:

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Publication Date
Mon Oct 04 2021
Journal Name
Journal Of Petroleum Exploration And Production Technology
Perforation location optimization through 1-D mechanical earth model for high-pressure deep formations
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Optimum perforation location selection is an important study to improve well production and hence in the reservoir development process, especially for unconventional high-pressure formations such as the formations under study. Reservoir geomechanics is one of the key factors to find optimal perforation location. This study aims to detect optimum perforation location by investigating the changes in geomechanical properties and wellbore stress for high-pressure formations and studying the difference in different stress type behaviors between normal and abnormal formations. The calculations are achieved by building one-dimensional mechanical earth model using the data of four deep abnormal wells located in Southern Iraqi oil fields. The magni

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Publication Date
Thu Aug 31 2017
Journal Name
Journal Of Engineering
Reactive Adsorption Desulfurization by Nanocrystalline ZnO/Zeolite A Molecular Sieves
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      Nanocrystalline ZnO/Zeolite type A composite was prepared by simple method of operation by . the precipitation of zinc oxide and loading on zeolite 5A in one step. Characterization was made by X-ray diffraction (XRD), X-ray fluorescence(XRF), N2  adsorption- desorption for BET surface area, and Atomic force microscopy (AFM). Results showed that zinc oxide was loaded on zeolite as noticed by the characteristic peaks and was of nano scale having an average diameter of 88.57nm. The percentage loading of ZnO on zeolite A was 28.37% and the surface area was 222m2/g. The activity of the prepared catalyst was examined in the desulfurization of double hydrogenated diesel fuel. The process was investigated in a

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Publication Date
Wed May 01 2024
Journal Name
Diamond And Related Materials
A comparative study on the effects of multi-walled carbon nanotubes and graphene nanoplates incorporated for improved thermal conductivity and dielectric properties of polyvinyl chloride
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Publication Date
Sat Nov 01 2014
Journal Name
International Journal Of Basic And Applied Sciences
A reliable iterative method for solving the epidemic model and the prey and predator problems
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In the present article, we implement the new iterative method proposed by Daftardar-Gejji and Jafari (NIM) [V. Daftardar-Gejji, H. Jafari, An iterative method for solving nonlinear functional equations, J. Math. Anal. Appl. 316 (2006) 753-763] to solve two problems; the first one is the problem of spread of a non-fatal disease in a population which is assumed to have constant size over the period of the epidemic, and the other one is the problem of the prey and predator. The results demonstrate that the method has many merits such as being derivative-free, overcome the difficulty arising in calculating Adomian polynomials to handle the nonlinear terms in Adomian Decomposition Method (ADM), does not require to calculate Lagrange multiplier a

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Publication Date
Thu Dec 16 2021
Journal Name
Open Access Macedonian Journal Of Medical Sciences
A Comparative Study of Pediatric Fracture Shaft Femur Fixating by Plate and Screws Using Lateral Approach Between Subvastus Lateralis and Transvastus Lateralis Outcome
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BACKGROUND: Femoral shaft fracture is a common fracture in pediatric age group reaching 62% of all fracture shaft femur in children in spite of rapid union rate and successful conservative treatment but some cases need surgical intervention and one of the methods using plate and screw by the lateral approach. AIM: This study aims to compare functional outcome fixation of mid-shaft femur fracture in children by plate and screws between (subvastus lateralis and transvastus lateralis) regarding infection, union, and limitation of knee movement. PATIENT AND METHOD: The study was done on 30 children who had diaphyseal fracture femur in Al-Kindy Teaching Hospital in period (April 2018–April 2020) with 6 months follow-up, and the pa

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Publication Date
Fri Apr 28 2023
Journal Name
Mathematical Modelling Of Engineering Problems
Using Crushed Glass with Sand as a Single and Dual Filter Media for Removal of Turbidity from Drinking Water
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Publication Date
Fri Jan 01 2021
Journal Name
Materials Today: Proceedings
Synthesis of gamma biguanides butyric acid analogues as HDAC inhibitors and studying their cytotoxic activity
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Publication Date
Sun Dec 01 2013
Journal Name
Journal Of Economics And Administrative Sciences
CALCULATION BIASES FOR COEFFICIENTS AND SCALE PARAMETER FOR LINEAR (TYPE 1) EXTREME VALUE REGRESSION MODEL FOR LARGEST VALUES
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Abstract

Characterized by the Ordinary Least Squares (OLS) on Maximum Likelihood for the greatest possible way that the exact moments are known , which means that it can be found, while the other method they are unknown, but approximations to their biases correct to 0(n-1) can be obtained by standard methods. In our research expressions for approximations to the biases of the ML estimators (the regression coefficients and scale parameter) for linear (type 1) Extreme Value Regression Model for Largest Values are presented by using the advanced approach depends on finding the first derivative, second and third.

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