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

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

Composite materials are widely used in the engineered assets as aerospace structures, marine and air navigation owing to their high strength/weight ratios. Detection and identification of damage in the composite structures are considered as an important part of monitoring and repairing of structural systems during the service to avoid instantaneous failure. Effective cost and reliability are essential during the process of detecting. The Lamb wave method is an effective and sensitive technique to tiny damage and can be applied for structural health monitoring using low energy sensors; it can provide good information about the condition of the structure during its operation by analyzing the propagation of the wave in the

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

In this paper, split-plate airlift electrochemical reactor as an apparatus with new configuration for wastewater treatment was provided. Two aluminum plates were fixed inside the reactor and present two functions; first it works as split plates for internal loop generation of the airlift system (the zone between the two plates acts as riser while the other two zones act as downcomer) and second it works as two electrodes for electrocoagulation process. Simulated wastewater contaminated with zinc ions was used to test the performance of this apparatus for zinc removal by studying the effect of different experimental variables such as initial concentration of zinc (50-800 ppm), electrical current density (2.67-21.4 mA/cm²), init

Background In recent years, there has been a notable increase in the level of attention devoted to exploring capabilities of nanoparticles, specifically gold nanoparticles AuNPs, within context of modern times. AuNPs possess distinct biophysical properties, as a novel avenue as an antibacterial agent targeting Streptococcus Mutans and Candida Albicans. The aim of this study to create a nano-platform that has the potential to be environmentally sustainable, in addition to exhibiting exceptional antimicrobial properties against Streptococcus Mutans as well as Candida Albicans. Methods this study involved utilization of Pelargonium Graveolens leaves extract as a cost effective and environmentally sustainable app