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 focuses on improving the safety of embankment dams by considering the effects of vibration due to powerhouse operation on the dam body. The study contains two main parts. In the first part, ANSYS-CFX is used to create the three-dimensional (3D) Finite Volume (FV) model of one vertical Francis turbine unit. The 3D model is run by considering various reservoir conditions and the dimensions of units. The Re-Normalization Group (RNG) k-ε turbulence model is employed, and the physical properties of water and the flow characteristics are defined in the turbine model. In the second phases, a 3D finite element (FE) numerical model for a rock-fill dam is created by using ANSYS®, considering the dam connection with its powerhouse

The present study investigates the effect of the de-sanding (recycling system) on the bearing capacity of the bored piles. Full-scale models were conducted on two groups of piles, the first group was implemented without using this system, and the second group was implemented using the recycling system. All piles were tested by static load test, considering the time factor for which the piles were implemented. The test results indicated a significant and clear difference in the bearing capacity of the piles when using this system. The use of the recycling system led to a significant increase in the bearing capacity of the piles by 50% or more. Thus it was possible to reduce the pile length by (15 % or more) thus, and implementation costs

Stereolithography (SLA) has become an essential photocuring 3D printing process for producing parts of complex shapes from photosensitive resin exposed to UV light. The selection of the best printing parameters for good accuracy and surface quality can be further complicated by the geometric complexity of the models. This work introduces multiobjective optimization of SLA printing of 3D dental bridges based on simple CAD objects. The effect of the best combination of a low-cost resin 3D printer’s machine parameter settings, namely normal exposure time, bottom exposure time and bottom layers for less dimensional deviation and surface roughness, was studied. A multiobjective optimization method was utilized, combining the Taguchi me

Laboratory model tests were performed to investigate the behavior of shallow and inclined skirted foundations placed on sandy soil with R.D%=30 and the extent of the impact of the positive and negative eccentric-inclined loading effect on them. To achieve the experimental tests, it was used a box of (600×600) mm cross-sectional and 600mm in height and a square footing of (50*50) mm and 10 mm in thickness attached to the skirt with Ds=0.5B and various an angle of (10°, 20°, 30°). The results showed that using skirts leads to a significant improvement in load-carrying capacity and decreased settlement. In addition, when the skirt angle increased, the ultimate load improved. Load-carrying capacity decreased with increasing eccentri

Release of industrial effluents comprising dyes in water bodies is one of the foremost causes of water pollution. Therefore, the proper and proficient treatment of these dyes contaminated left-over material before their release is crucial. Herein, an eco-friendly biological macromolecule Gum-Acacia (GA) integrated Fe3O4 nanoparticles composite hydrogel was manufactured via co-precipitation technique for effective adsorption of Congo red (CR) dye existing in water bodies. The as-prepared magnetic GA/Fe3O4 composite hydrogel was characterized by FTIR, XRD, EDX, VSM, SEM, and BET techniques. These studies discovered the fruitful fabrication of biodegradable magnetic GA/Fe3O4 composite hydrogel possessing porous structure with large surface are

Shear and compressional wave velocities, coupled with other petrophysical data, are vital in determining the dynamic modules magnitude in geomechanical studies and hydrocarbon reservoir characterization. But, due to field practices and high running cost, shear wave velocity may not available in all wells. In this paper, a statistical multivariate regression method is presented to predict the shear wave velocity for Khasib formation - Amara oil fields located in South- East of Iraq using well log compressional wave velocity, neutron porosity and density. The accuracy of the proposed correlation have been compared to other correlations. The results show that, the presented model provides accurate