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 investigation aims to explore the potential of waterworks sludge (WS), low-cost byproduct of water treatment processes, as a sorbent for removing Congo Red (CR) dyes. This will be achieved by precipitating nano-sized (MgAl-LDH)-layered double hydroxide onto the surface of the sludge. The efficiency of utilizing MgAl-LDH to modify waterworks sludge (MWS) for use in permeable reactive barrier technology was confirmed through analysis with Fourier transform infrared and X-ray diffraction. The isotherm model was employed to elucidate the adsorption mechanisms involved in the process. Furthermore, the COMSOL model was utilized to establish a continuous testing model for the analysis of contaminant transport under diverse conditions. A st

In the present study, the effect of new cross-section fin geometries on overall thermal/fluid performance had been investigated. The cross-section included the base original geometry of (triangular, square, circular, and elliptical pin fins) by adding exterior extra fins along the sides of the origin fins. The present extra fins include rectangular extra fin of 2 mm (height) and 4 mm (width) and triangular extra fin of 2 mm (base) 4 mm (height). The use of entropy generation minimization method (EGM) allows the combined effect of thermal resistance and pressure drop to be assessed through the simultaneous interaction with the heat sink. A general dimensionless expression for the entropy generation rate is obtained by con

Karbala province regarded one part significant zones in Iraq and considered an economic resource of vegetation such as trees of fruits, sieve and other vegetation. This research aimed to utilize Normalized Difference Vegetation index (NDVI) and Subtracted (NDVI) for investigating the current vegetation cover at last four decay. The Normalized Difference Vegetation Index (NDVI) is the most extensively used satellite index of vegetation health and density. The primary goals of this research are gather a gathering of studied area (Karbala province) satellite images in sequence time for a similar region, these image captured by Landsat (TM 1985, TM 1995, ETM+ 2005 and Landsat 8 OLI (Operational Land Imager) 2015. Preprocessing such gap filli

CR-39 is a solid state nuclear track detector (SSNTD) that has been used in many research areas. In spite of the assumption that the CR-39 detectors are insensitive to beta and gamma rays, irradiation with these rays can have significant effects on the detector properties. In this study, beta and gamma rays mass attenuation coefficients μ/ρ (cm2 g-1) for the CR-39 detector have been measured using NaI(Tl) scintillation spectrometer along with a standard geometrical arrangement in the energy region of (0.546-2.274) MeV beta rays and standard gamma sources having energy 0.356, 0.5697, 0.6617 and 1.063 MeV. The total atomic cross-section (σtot), total electronic cross-section (σT E) and the effective atomic number (Zeff) of gamma rays a

Experiments research is done to determine how saturated stiff clayey soil responds to a single impulsive load. Models made of saturated, stiff clay were investigated. To supply the single pulse energy, various falling weights from various heights were tested using the falling weight deflectometer (FWD). Dynamic effects can range from the major failure of a sensitive sensor or system to the apparent destruction of structures. This study examines the response of saturated stiff clay soil to a single impulsive load (vertical displacement at the soil surface below and beside the bearing plates). Such reactions consist of displacements, velocities, and accelerations caused by the impact occurring at the surface depth induced by the impact loads

This study offers numerical simulation results using the ABAQUS/CAE version 2019 finite element computer application to examine the performance, and residual strength of eight recycle aggregate RC one-way slabs. Six strengthened by NSM CFRP plates were presented to study the impact of several parameters on their structural behavior. The experimental results of four selected slabs under monotonic load, plus one slab under repeated load, were validated numerically. Then the numerical analysis was extended to different parameters investigation, such as the impact of added CFRP length on ultimate load capacity and load-deflection response and the impact of concrete compressive strength value on the structural performance of