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

In this paper, we propose an approach to estimate the induced potential, which is generated by swift heavy ions traversing a ZnO thin film, via an energy loss function (ELF). This induced potential is related to the projectile charge density, ρq(k) and is described by the extended Drude dielectric function. At zero momentum transfer, the resulting ELF exhibits good agreement with the previously reported results. The ELF, obtained by the extended Drude model, displays a realistic behavior over the Bethe ridge. It is observed that the induced potential relies on the heavy ion velocity and charge state q. Further, the numerical results show that the induced potential for neutral H, as projectile, dominates when the heavy ion velocity is less

The aim of the research is a techno-economic analysis of the use of concentrated solar energy technologies in the Iraqi city, considering the concentrated solar energy technology is a renewable energy technology that derives its resources from the sun and is replenished at a rate that exceeds its use. It is also inexhaustible and environmentally friendly energy from its environmental footprint, unlike traditional fossil energy which produces greenhouse gases and a major cause of global warming.

This research measures the costs of concentrated solar energy technology to Reduce the effects caused by other energies and work to fill part of the shortfall in the total electricity production, even at a specific percentage, in preparati

Doppler broadening of the 511 keV positron annihilation ??? ? was used to estimate the concentration of defects ?? different deformation levels of pure alnminum samples. These samples were compressed at room temperature to 15, 22, 28, 38,40, and 75 % thickness reduction. The two-state ^sitron-trapping model has been employed. 'I he s and w lineshape parameters were measured using high-resolution gamma spectrometer with high pure germanium detector of 2.1 keV resolution at 1.33 MeV of 60Co. The change of defects concentration (Co) with the deformation level (e) is found to obey an empirical formula of the form Cd - A £ B where A and ? are positive constants that depend mainly on the deformation procedure and the temperature at which the def

Background: Powerlifters and bodybuilders use anabolic androgenic steroids (AAS) especially – as many as 55 percent of elite powerlifters admitted using these agents. In contrast to numerous documented toxic and hormonal effects of AAS their impact on the structure and function of the left ventricular (LV) was not yet fully understood.

This paper presents the results of experimental investigation carried out on concrete model piles to study the behaviour of defective piles. This was achieved by employing non-destructive tests using ultrasonic waves. It was found that the reduction in pile stiffness factor is found to be about (26%) when the defect ratio increased from (5%) to (15%). The modulus of elasticity reduction factor as well as the dynamic modulus of elasticity reduction factor increase with the defect ratio

A rapid, simple and sensitive spectrophotometric method for the determination of trace amounts of chromium is studied. The method is based on the interaction of chromium with indigo carmine dye in acidic medium and the presence of oxalates as a catalyst for interaction, and after studying the absorption spectrum of the solution resulting observed decrease in the intensity of the absorption. As happened (Bleaching) for color dye, this palace and directly proportional to the chromium (VI) amount was measured intensity of the absorption versus solution was figurehead at a wavelength of 610 nm. A plot of absorbance with chromium (VI) concentration gives a straight line indicating that Beer’s law has been obeyed over the range of 0.5