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 research studies the effect of grain size for the final stage in sintering Al2O3 .The experimental results for α- Al2O3 powder are modeled using ( L2-Regression ) technique in  order to study the effect grain size distribution on densification rate using four kinds for the initial particle size which were ( 1.44 , 2.54 , 0.7-2.54 ,1.15-3.53 ) µm , and for sintering time  (0-241) min. The mathematical simulation for grain size changing shows that the densification rates boots up as the grain size goes lower, this was due to the increase of contact area between the grains.

As a result of the significance of image compression in reducing the volume of data, the requirement for this compression permanently necessary; therefore, will be transferred more quickly using the communication channels and kept in less space in memory. In this study, an efficient compression system is suggested; it depends on using transform coding (Discrete Cosine Transform or bi-orthogonal (tap-9/7) wavelet transform) and LZW compression technique. The suggested scheme was applied to color and gray models then the transform coding is applied to decompose each color and gray sub-band individually. The quantization process is performed followed by LZW coding to compress the images. The suggested system was applied on a set of seven stand

A novel welded demountable shear connector for sustainable steel-concrete composite structures is proposed. The proposed connector consists of a grout-filled steel tube bolted to a compatible partially threaded stud, which is welded on a steel section. This connector allows for an easy deconstruction at the end of the service life of a building, promoting the reuse of both the concrete slabs and the steel sections. This paper presents the experimental evaluation of the structural behavior of the proposed connector using a horizontal pushout test arrangement. The effects of various parameters, including the tube thickness, the presence of grout infill, and the concrete slab compressive strength, were assessed. A nonlinear finite element mode

The present paper analyzes the signal emitting from the Reticle during changing the spot size of laser falling on the disk and shows the optimum frequency and the amount of energy window in different patterns of modulator (Reticle).  All results are obtained by establishing   a special program named “Disk optical modulator version 3" using the language visual basic 6 ahich contains many parameters. All models of optical modulator consist of twenty sectors, ten sectors are opaque and other ten sectors are transmitted for the laser. The number of sectors depends on several factors as chopping frequency, power transparent and modulation transfer function.   It has been demonstrated by simulations, the optimal

Prediction of the structural response of reinforced concrete to the time-dependent, creep and shrinkage, volume changes is complex. Creep is usually determined by measuring the change, with time, in the strain of specimens subjected to a constant stress and stored under appropriate conditions. This paper brings into view the development of creep strain for four self-compacting concrete mixes: A40, AL40, B60 and BL60 (where 40 and 60 represent the compressive strength level at 28 days and L indicates to Portlandlimestone cement). Specimens were put under sustained load and exposed to controlled conditions in a creep chamber (ASTM C512). The test results showed that normal strength Portland-limestone mixes have yielded lower ultimate c

In this work, SnO₂ and (SnO₂)_1-x(ZnO)_x composite thin films with different ZnO atomic ratios (x=0, 5, 10, 15 and 20%) were prepared by pulsed laser deposition technique on clean glass substrates at room temperature without any treatment. The deposited thin films were characterized by x-ray diffraction atomic force microscope  and UV-visible spectrophotometer to study the effect of the ZnO atomic ratio on their structural, morphological and optical properties. It was found that the crystallinety and the crystalline size vary according to ZnO atomic ratio. The surface appeared as longitudinal structures which was convert to spherical shapes with increasing ZnO atomic ratio. The optical trans

      Spray pyrolysis technique was subjected to synthesized (SnO₂)_1-x (TiO₂: CuO) _x Thin films on different substrates like glass and single crystal silicon using. The structure of the deposited films was studied using x-ray diffraction. A more pronounced diffraction peaks of SnO₂ while no peaks of (CuO , TiO₂ ) phase appear in the X-ray profiles by increasing of the content of (TiO₂ , CuO) in the sprayed films. Mixing concentration (TiO₂ , CuO) influences on the size of the crystallites of the SnO₂ films ,the size of crystallites of the spray paralyzed oxide films change in regular manner by increasing of (TiO

Background/objectives: To study the motion equation under all perturbations effect for Low Earth Orbit (LEO) satellite. Predicting a satellite’s orbit is an important part of mission exploration. Methodology: Using 4th order Runge–Kutta’s method this equation was integrated numerically. In this study, the accurate perturbed value of orbital elements was calculated by using sub-steps number m during one revolution, also different step numbers nnn during 400 revolutions. The predication algorithm was applied and orbital elements changing were analyzed. The satellite in LEO influences by drag more than other perturbations regardless nnn through semi-major axis and eccentricity reducing. Findings and novelty/improvement: The results demo