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

This paper presents a computer simulation model of a thermally activated roof (TAR) to cool a room using cool water from a wet cooling tower. Modeling was achieved using a simplified 1-D resistance-capacitance thermal network (RC model) for an infinite slab. Heat transfer from the cooling pipe network was treated as 2-D heat flow. Only a limited number of nodes were required to obtain reliable results. The use of 6^th order RC-thermal model produced a set of ordinary differential equations that were solved using MATLAB - R2012a. The computer program was written to cover all possible initial conditions, material properties, TAR system geometry and hourly solar radiation. The cool water supply was considered time

KE Sharquie, AA Noaimi, ZN Al-Khafaji…, Journal of Cosmetics, Dermatological Sciences and Applications, 2016 - Cited by 2

In the present work, Response Surface Methodology (RSM) was utilized to optimize process variables and find the best circumstances for indirect electrochemical oxidation of mimicked wastewater to remove phenol contaminants using prepared ternary composite electrode. The electrodeposition process is used for the synthesis of a ternary composite electrode of Mn, Co, and Ni oxides. The selected concentrations of metal salts of these elements were 0.05, 0.1, and 1.5 M, with constant molar ratio, current density, and electrolysis time of 1:1:1, 25 mA/cm2, and 2 h. Interestedly, the gathered Mn-Co-Ni oxides were deposited at both the anode and cathode. X-ray diffraction (XRD) and scanning electron microscopy (SEM) facilitated the qualitative char

Endoglucanase produced from Aspergillus flavus was purified by several steps including precipitation with 25 % ammonium sulphate followed by Ion –exchange chromatography, the obtained specific activity was 377.35 U/ mg protein, with a yield of 51.32 % .This step was followed by gel filtration chromatography (Sepharose -6B), when a value of specific activity was 400 U/ mg protein, with a yield of 48 %. Certain properties of this purified enzyme were investigated, the optimum pH of activity was 7 and the pH of its stability was 4.5, while the temperature stability was 40 °C for 60 min. The enzyme retained 100% of its original activity after incubation at 40 °C for 60 min; the optimum temperature for enzyme activity was 40 °C.