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

The existing study aimed to assess four soil moisture sensors’ capacitive (WH51 and SKU: S EN0193) and resistive (Yl69 and IC Station) abilities, which are affordable and medium-priced for their accuracy in six common soil types in the central region of Iraq. The readings’ calibration for the soil moisture sensor devices continued through two gravimetric methods. The first depended on the protocols’ database, while the second was the traditional calibration method. The second method recorded the lowest analysis error compared with the first. The moderate-cost sensor WH51 showed the lowest standard error (SE), MAD , and RMSE and the highest R² in both methods. The performance accuracy of WH51 was close to readings shown by the manufac

This paper presents a research for magnetohydrodynamic (MHD) flow of an incompressible generalized Burgers’ fluid including by an accelerating plate and flowing under the action of pressure gradient. Where the no – slip assumption between the wall and the fluid is no longer valid. The fractional calculus approach is introduced to establish the constitutive relationship of the generalized Burgers’ fluid. By using the discrete Laplace transform of the sequential fractional derivatives, a closed form solutions for the velocity and shear stress are obtained in terms of Fox H- function for the following two problems: (i) flow due to a constant pressure gradient, and (ii) flow due to due to a sinusoidal pressure gradient. The solutions for

In this paper, the series solution for unsteady flow for an incompressible viscous electrically conducting fluid of second grad over a stretching sheet subject to a transverse magnetic field is presented by using homotopy analysis method (HAM). Also we examines the effects of viscoelastic parameter, magnetic parameter and time which they control the equation of motion.

The aim of this paper is the study of the influence of magnetic field on unsteady
flow of the second-grade fluid with constant viscosity. The equations which
controlled this type of fluid flow are complicated, so finding an analytical solution is
not easy, because it is a system of partial differential equations.We obtained an
expression for the velocity by using homotopy analysis method HAM.
It is found that the equations motion are controlled by many dimensionless
parameter, namely magnetic field parameter M and material constant α,
dimensionless film thickness β and unsteadiness parameter S.We have been studied
the influence of all the physical parameters, that mentioned above on the velocity
field, also a

This article deals with the influence of porous media on helical flows of generalizedOldroyd-B between two infinite coaxial circular cylinders.The fractional derivative is modeled for this problem and studied by using finite Hankel and Laplace transforms.The velocity fields are found by using the fundamentals of the series form in terms of Mittag-Lefflerequation.The research focused on permeability parameters , fractional parameters(

     Staphylococcus haemolyticus is one of the most frequently isolated coagulase-negative staphylococci. The ability to form biofilm is considered as one of the most important virulence factors of coagulase negative staphylococci. There is only limited knowledge of the nature of S. haemolyticus biofilms. This study was aimed at evaluating the ability of S. haemolyticus strains to produce biofilm in the presence of copper oxide nanoparticles (CuONPs). The biological synthesis of nanoparticles is an environmentally friendly approach for large-scale production of nanoparticles. Copper oxide nanoparticles were produced in the current study from the S. haemolyticus viable cell filtrate. UV-visible (UV-Vis) spectroscopy, X-ray diffra

The analytic solution for the unsteady flow of generalized Oldroyd- B fluid on oscillating rectangular duct is studied. In the absence of the frequency of oscillations, we obtain the problem for the flow of generalized Oldroyd- B fluid in a duct of rectangular cross- section moving parallel to its length. The problem is solved by applying the double finite Fourier sine and discrete Laplace transforms. The solutions for the generalized Maxwell fluids and the ordinary Maxwell fluid appear as limiting cases of the solutions obtained here. Finally, the effect of material parameters on the velocity profile spotlighted by means of the graphical illustrations

"This paper presents a study of inclined magnetic field on the unsteady rotating flow of a generalized Maxwell fluid with fractional derivative between two inclined infinite circular cylinders through a porous medium. The analytic solutions for velocity field and shear stress are derived by using the Laplace transform and finite Hankel transform in terms of the generalized G functions. The effect of the physical parameters of the problem on the velocity field is discussed and illustrated graphically.