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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
Mon Apr 02 2018
Journal Name
Al-nahrain Journal For Engineering Sciences (njes)
Output Feedback Adaptive Sliding Mode Control Design for a Plate Heat Exchanger
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The heat exchanger is a device used to transfer heat energy between two fluids, hot and cold. In this work, an output feedback adaptive sliding mode controller is designed to control the temperature of the outlet cold water for plate heat exchanger. The measurement of the outlet cold temperature is the only information required. Hence, a sliding mode differentiator was designed to estimate the time derivative of outlet hot water temperature, which it is needed for constructing a sliding variable. The discontinuous gain value of the sliding mode controller is adapted according to a certain adaptation law. Two constraints which imposed on the volumetric flow rate of outlet cold (control input) were considered within the rules of the proposed

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Publication Date
Wed Sep 01 2021
Journal Name
Expert Systems With Applications
A long short-term recurrent spatial-temporal fusion for myoelectric pattern recognition
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Publication Date
Mon Oct 30 2023
Journal Name
Traitement Du Signal
A Comprehensive Review on Machine Learning Approaches for Enhancing Human Speech Recognition
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Publication Date
Wed Apr 28 2021
Journal Name
Journal Of Engineering
A Ultra-broadband Thin Metamaterial Absorber for Ku and K Bands Applications
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In this paper, a design of the broadband thin metamaterial absorber (MMA) is presented. Compared with the previously reported metamaterial absorbers, the proposed structure provides a wide bandwidth with a compatible overall size. The designed absorber consists of a combination of octagon disk and split octagon resonator to provide a wide bandwidth over the Ku and K bands' frequency range. Cheap FR-4 material is chosen to be a substate of the proposed absorber with 1.6 thicknesses and 6.5×6.5 overall unit cell size. CST Studio Suite was used for the simulation of the proposed absorber. The proposed absorber provides a wide absorption bandwidth of 14.4 GHz over a frequency range of 12.8-27.5 GHz with more than %90 absorp

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Publication Date
Sun Mar 28 2021
Journal Name
Iraqi Journal For Electrical And Electronic Engineering
A Light Weight Multi-Objective Task Offloading Optimization for Vehicular Fog Computing
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Most Internet of Vehicles (IoV) applications are delay-sensitive and require resources for data storage and tasks processing, which is very difficult to afford by vehicles. Such tasks are often offloaded to more powerful entities, like cloud and fog servers. Fog computing is decentralized infrastructure located between data source and cloud, supplies several benefits that make it a non-frivolous extension of the cloud. The high volume data which is generated by vehicles’ sensors and also the limited computation capabilities of vehicles have imposed several challenges on VANETs systems. Therefore, VANETs is integrated with fog computing to form a paradigm namely Vehicular Fog Computing (VFC) which provide low-latency services to mo

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Publication Date
Sun Oct 05 2025
Journal Name
Mesopotamian Journal Of Computer Science
DGEN: A Dynamic Generative Encryption Network for Adaptive and Secure Image Processing
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Cyber-attacks keep growing. Because of that, we need stronger ways to protect pictures. This paper talks about DGEN, a Dynamic Generative Encryption Network. It mixes Generative Adversarial Networks with a key system that can change with context. The method may potentially mean it can adjust itself when new threats appear, instead of a fixed lock like AES. It tries to block brute‑force, statistical tricks, or quantum attacks. The design adds randomness, uses learning, and makes keys that depend on each image. That should give very good security, some flexibility, and keep compute cost low. Tests still ran on several public image sets. Results show DGEN beats AES, chaos tricks, and other GAN ideas. Entropy reached 7.99 bits per pix

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Publication Date
Fri Jul 28 2023
Journal Name
Journal Of Optics
Estimated the nanoparticles size of CdS from UV–Vis spectrum absorption by effective mass approximation model (EMA) using capping and complex agent
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Publication Date
Sat Feb 01 2020
Journal Name
Journal Of Economics And Administrative Sciences
Quality of internal audit and its impact on nature, timing and procedures of external audit An investigative study of a sample of external auditors Iraqi Solidary Companies for Auditing.
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           The study aims at investigating the quality of internal auditing and its impact on nature, timing, and procedures of external audit, based on international auditing standards, in particular ISA (610). The standard ISA (610) requires the external auditors to assess independence, the scope of internal audit unit, competence, and due professional care of internal auditors as indicators that reflect the quality of internal audit performance before deciding to rely on internal auditors.

The sample of this study consisted of external auditors in Iraqi Solidary Companies for Auditing. A questionnaire was distributed to them via e-mail

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Publication Date
Tue Sep 30 2014
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Study the Feasibility of Alumina for the Adsorption of Metal Ions from Water
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The present work describes the adsorption of Ba2+ and Mg2+ions from aqueous solutions by activated alumina in single and binary system using batch adsorption. The effect of different parameters such as amount of alumina, concentration of metal ions, pH of solution, contact time and agitation speed on the adsorption process was studied. The optimum adsorbent dosage was found to be 0.5 g and 1.5 g for removal of Ba2+ and Mg2+, respectively. The optimum pH, contact time and agitation speed, were found to be pH 6, 2h and 300 rpm, respectively, for removal of both metal ions. The equilibrium data were analyzed by Langmuir and Freundlich isotherm models and the data fitted well to both isotherm modes as indicated by higher correlation of deter

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Publication Date
Wed Dec 30 2020
Journal Name
Al-kindy College Medical Journal
Iraqi women Attitude towards Immediate Post-partum/ Post-abortion Contraception: a multi-institutional study
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Background: Immediate postpartum contraceptive and post abortion contraception methods are effective safe methods and are becoming a standard practice in many countries, yet it is not widely used in Iraq.

Aims: this study: is designed to assess the attitude and willingness of women to immediate contraception after giving birth or abortion and their satisfaction to previous use.

Methods and Material: Four hundred thirty-four women were surveyed in the labor word immediately after giving birth/ abortion. Their knowledge, attitude and contraception use were assessed according to the response they reported to a given questionnaire.

Results: women were not sure abo

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