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 enzy

ABSTRACT

This research included the preparation and characterization of new demulsifies from natural and synthetic polymers of chitosan and polyvinyl alcohol that are environmentally friendly and at the same time have high efficacy comparable to emulsifiers. imported foreign. The prepared compounds were examined using infrared spectroscopy and nuclear magnetic resonance spectroscopy, and all the spectral signals of the polymers were in good agreement with the chemical composition of the polymers. And the melting and decomposition that occur on polymers at high temperatures. The effect of the length and type of side chain in the compositions of polymers on the process of water separation of oil emulsions w

A new Species of the Cerambycinae belonging to the genus Hesperophanes was found new to the fauna of Iraq and Science. H. testaceus was studied in details and the male genitalia were illustrated. Type's paratypes and the locality of this newly described Species were mentioned.

Background: Radiopacity is one of the prerequisites for dental materials, especially for composite restorations. It's essential for easy detection of secondary dental caries as well as observation of the radiographic interface between the materials and tooth structure. The aim of this study to assess the difference in radiopacity of different resin composites using a digital x-ray system. Materials and methods: Ten specimens (6mm diameter and 1mm thickness) of three types of composite resins (Evetric, Estelite Sigma Quick,and G-aenial) were fabricated using Teflon mold. The radiopacity was assessed using dental radiography equipment in combination with a phosphor plate digital system and a grey scale value aluminum step wedge with thickness

Malicious software (malware) performs a malicious function that compromising a computer system’s security. Many methods have been developed to improve the security of the computer system resources, among them the use of firewall, encryption, and Intrusion Detection System (IDS). IDS can detect newly unrecognized attack attempt and raising an early alarm to inform the system about this suspicious intrusion attempt. This paper proposed a hybrid IDS for detection intrusion, especially malware, with considering network packet and host features. The hybrid IDS designed using Data Mining (DM) classification methods that for its ability to detect new, previously unseen intrusions accurately and automatically. It uses both anomaly and misuse dete

The present work utilizes polyacrylic acid beads (PAA) to remove Alizarin yellow R (AYR)] and Alizarin Red S (ARS) from its solution. The isotherms of adsorption were investigated and the factors that impact them, such as temperature, ionic strength effect, shaking effect, and wet PAA. The isotherms of adsorption of (ARS) were found obeys the Freundlich equation. The isotherms of adsorption of (AYR) were found obeys the Langmuir equation. At various temperatures, the adsorption process on (PAA) was investigated. According to our data, there is a positive correlation between the (ARS and AYR) adsorption on the PAA and temperature (Endothermic process). The computation of the thermodynamic functions (ΔH, ΔG, and ΔS) is based on the foregoi

A simple and novel membraneless paper-based microfluidic fuel cell was presented in this study. The occurrence of laminar flow was employed to ensure no mixing of the fuel and oxidant fluids along the bath of reaction. The acidic wastewater was used as a fuel. It was an air-breathing cell, so air and tab water were used as oxidants. Both the fuel and tab water flowed continuously under gravity. Whatman filter paper was used for preparation of the fuel cell channel and two carbon fibre electrodes were used and firmed on the edges of the cell. The performance of the cell was examined over three consecutive days. The results indicated that the present cell has the potential to generate electric power, but an extensive study is required to harv

Developments are carried out to enhance the performance of vertical axis wind turbines (VAWT). This paper studies the performance of the ducted wind turbine with convergent duct (DAWT). Basically, the duct technique is utilized to provide the desired wind velocity facing the turbine. Methodology was developed to estimate the decisive performance parameter and to present the effect of the convergent duct with different inlet angles. The ducted wind turbine was analyzed and simulated using MATLAB software and numerically using ANSYS-Fluent 17.2. Result of both approaches were presented and showed good closeness for the two cases of covering angles 12  and 20 respectively. Results also showed that the convergent duct with an inlet angl