Preferred Language
Articles
/
bijps-1604
A Comparative Study for the Accuracy of Three Molecular Docking Programs Using HIV-1 Protease Inhibitors as a Model
...Show More Authors

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.

 

Scopus Crossref
View Publication Preview PDF
Quick Preview PDF
Publication Date
Sun Sep 22 2024
Journal Name
Journal Of Petroleum Research And Studies
Optimizing Gas Lift for Improved Oil Recovery in a Middle East Field: A Genetic Algorithm Approach
...Show More Authors

This paper presents a study of the application of gas lift (GL) to improve oil production in a Middle East field. The field has been experiencing a rapid decline in production due to a drop in reservoir pressure. GL is a widely used artificial lift technique that can be used to increase oil production by reducing the hydrostatic pressure in the wellbore. The study used a full field model to simulate the effects of GL on production. The model was run under different production scenarios, including different water cut and reservoir pressure values. The results showed that GL can significantly increase oil production under all scenarios. The study also found that most wells in the field will soon be closed due to high water cuts. Howev

... Show More
View Publication
Crossref
Publication Date
Sat Jul 01 2023
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
A proposed audit program for a comprehensive electronic banking system based on business risks : applied research
...Show More Authors

The research seeks to identify the comprehensive electronic banking system and the role of the auditor in light of the customer's application of electronic systems that depend on the Internet in providing its services, as a proposed audit program has been prepared in accordance with international auditing controls and standards based on the study of the customer's environment and the analysis of external and internal risks in the light of financial and non-financial indicators, the research reached a set of conclusions, most notably, increasing the dependence of banks on the comprehensive banking system for its ability to provide new and diverse banking services, The researcher suggested several recommendations, the most important of whi

... Show More
View Publication Preview PDF
Publication Date
Thu Mar 01 2012
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
The role of Cost awareness of activation of strategic cost management techniques of industrial units: A prospective study at the General Company for the manufacture of medicines and medical supplies in the province of Mosul
...Show More Authors

The last ten years observed a shift enormous scientific in the method and way that it deals professional with the cost accounting and reflected the result those shift enormous scientific of increase the competitive environmental that accompanied the emergence of a modern manufacturing environmental on surface the long roductive life and emergence advanced information technology that give a central focus of his important on client with growing global markets growth on a large scale.

        The research aim to define the concept of cost awareness, the concept and methods of  strategic cost management and the role of cost awareness for managers of industrial units in strategic of cost managem

... Show More
View Publication Preview PDF
Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
Comparison of HF and HCl Chemical Laser Parameters by using Mathematical Model
...Show More Authors

A simplified theoretical comparison of the hydrogen chloride (HCl) and hydrogen fluoride (HF) chemical lasers is presented by using computer program. The program is able to predict quantitative variations of the laser characteristics as a function of rotational and vibrational quantum number. Lasing is assumed to occur in a Fabry-Perot cavity on vibration-rotation transitions between two vibrational levels of hypothetical diatomic molecule. This study include a comprehensive parametric analysis that indicates that the large rotational constant of HF laser in comparison with HCl laser makes it relatively easy to satisfy the partial inversion criterion. The results of this computer program proved their credibility when compared with th

... Show More
View Publication Preview PDF
Publication Date
Wed Sep 11 2019
Journal Name
Aip Conference Proceedings
Estimation of shock wave position in plasma plume using Sedov-Taylor model
...Show More Authors

In this work, radius of shock wave of plasma plume (R) and speed of plasma (U) have been calculated theoretically using Matlab program.

Publication Date
Wed Feb 10 2016
Journal Name
ألمؤتمر الدولي العلمي الخامس للاحصائيين العرب/ القاهرة
Proposition of Modified Genetic Algorithm to Estimate Additive Model by using Simulation
...Show More Authors

Often phenomena suffer from disturbances in their data as well as the difficulty of formulation, especially with a lack of clarity in the response, or the large number of essential differences plaguing the experimental units that have been taking this data from them. Thus emerged the need to include an estimation method implicit rating of these experimental units using the method of discrimination or create blocks for each item of these experimental units in the hope of controlling their responses and make it more homogeneous. Because of the development in the field of computers and taking the principle of the integration of sciences it has been found that modern algorithms used in the field of Computer Science genetic algorithm or ant colo

... Show More
Preview PDF
Publication Date
Mon Mar 28 2022
Journal Name
Journal Of Physical Education
The Effect of Using a Teaching Aid on Learning Backswing to Handstand on Rings in Youth Artistic Gymnastics
...Show More Authors

               The research aimed at designing a teaching aid for learning backswing into handstand as well as identifying its effect on learning skill performance. The researchers hypothesized statistical differences between pre and post-tests in favor of the research group. They used the experimental method on six (13 – 16) year–old Baghdad club gymnasts. The researchers used the one group design in which all players perform pretests followed by special tests on the teaching aid than are tested posttests. The researchers conclude that the teaching aid positively affected learning the skill as well as the teaching aid was very good and endured the performance of all gymnasts. The researcher recommended making simi

... Show More
Crossref
Publication Date
Fri May 01 2015
Journal Name
Ieee Transactions On Microwave Theory And Techniques
On the Design of Gyroelectric Resonators and Circulators Using a Magnetically Biased 2-D Electron Gas (2-DEG)
...Show More Authors

View Publication
Scopus (3)
Crossref (3)
Scopus Clarivate Crossref
Publication Date
Sun Jan 01 2017
Journal Name
International Journal Of Advanced Computer Science And Applications
A Proposed Framework to Investigate the User Acceptance of Personal Health Records in Malaysia using UTAUT2 and PMT
...Show More Authors

View Publication Preview PDF
Crossref (8)
Crossref
Publication Date
Mon Feb 04 2019
Journal Name
Journal Of The College Of Education For Women
The Role of Sudanese Depression in Snowfall on Baghdad City (dated 11/1/2008): The Role of Sudanese Depression in Snowfall on Baghdad City (dated 11/1/2008)
...Show More Authors

Abstract
On 11/1/2008 amounts of snows fell on various sections of Iraq, one of
which is Baghdad. The analysis process of climatic maps proved that the
advance trough of Sudanese depression towards the city is the reason behind
the formation of this weather state supported by could trough in the (500) mb
pressure level. .
The research concluded that the phenomenon of global warming
witnessed by the world recently had a main role in the occurrence of this
phenomenon due to the raise in earth temperature as a result of evaporation
rate increase leading to an increase in water vapor and cloud formation with
high tops and low bases which form sows with high rates accumulating at high
and moderate latitudes le

... Show More
View Publication Preview PDF