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 study presents the effect of laser energy on burning loss of magnesium from the holes' drilled in aluminum alloy 5052. High energy free running pulsed Nd:Glass laser of 300 µs pulse duration has been used to perform the experiments. The laser energy was varied from 1.0 to 8.0 Joules, The drilling processes have been carried out under atmospheric pressure and vacuum inside a specially designed chamber. Microhardness of the blind drilled holes has been investigated .The results indicated that the magnesium loss could be manipulated by adjusting the focusing conditions of the laser beam. Almost, the obtained holes were free of cracks with low taper and low sputter deposition. .The holes performed under atmospheric conditions have high

In this paper, an efficient image segmentation scheme is proposed of boundary based & geometric region features as an alternative way of utilizing statistical base only. The test results vary according to partitioning control parameters values and image details or characteristics, with preserving the segmented image edges.

Density functional theory (DFT) with B3LYP level and 6-311G[Formula: see text] basis sets for light atoms like N and O and SDD basis sets for heavy atoms like Sn is used to examine the interaction of tin dioxide nanocrystals with nitrogen dioxide as a function of temperature from 273[Formula: see text]K to 373[Formula: see text]K through a Gaussian 09W software program. Gibbs free energy, enthalpy, and entropy of activation and reaction are calculated. The situation of transition of SnO₂ clusters toward nitrogen dioxide is investigated. According to the findings, the activation energy of SnO₂ clusters with nitrogen dioxide increases as the temperature rises (in negative value). Gauss view 0

The efficiency evaluation of the railway lines performance is done through a set of indicators and criteria, the most important are transport density, the productivity of enrollee, passenger vehicle production, the productivity of freight wagon, and the productivity of locomotives. This study includes an attempt to calculate the most important of these indicators which transport density index from productivity during the four indicators, using artificial neural network technology. Two neural networks software are used in this study, (Simulnet) and (Neuframe), the results of second program has been adopted. Training results and test to the neural network data used in the study, which are obtained from the international in

The removal of direct blue 71 dye from a prepared wastewater was studied employing batch electrocoagulation (EC) cell. The electrodes of aluminum were used. The influence of process variables which include initial pH (2.0-12.0), wastewater conductivity (0.8 -12.57) mS/cm , initial dye concentration (30 -210) mg/L, electrolysis time  (3-12) min, current density (10-50) mA/cm2   were studied in order to maximize the color removal from wastewater. Experimental results showed that the color removal yield increases with increasing pH until pH 6.0 after that it decreased with increasing pH. The color removal increased with increasing current density, wastewater conductivity, electrolysis time, and decreased with increasing the concen

In this paper, a method for hiding cipher text in an image file is introduced . The
proposed method is to hide the cipher text message in the frequency domain of the image.
This method contained two phases: the first is embedding phase and the second is extraction
phase. In the embedding phase the image is transformed from time domain to frequency
domain using discrete wavelet decomposition technique (Haar). The text message encrypted
using RSA algorithm; then Least Significant Bit (LSB) algorithm used to hide secret message
in high frequency. The proposed method is tested in different images and showed success in
hiding information according to the Peak Signal to Noise Ratio (PSNR) measure of the the
original ima