Cholinesterases are among the most efficient enzymes known. They are divided into two groups: acetylcholinesterase (AChE) involved in the hydrolysis of the neurotransimitter acetylcholine, and butyrylcholinesterase (BChE) of unknown function. Several crystal structures of the former have shown that the active site is located at the bottom of a deep and narrow gorge. Human BChE has attracted attention because it can hydrolyze toxic esters and nerve agents. Here we analyze the complexes of cholinesterase with soman by describing the 3D geometry of the complex, the active site, the changes happened through the inhibition and provide a description for the mechanism of inhibition. Soman undergoes degradation in the active site of the AChE and BChE. We calculate the energy of the products of the degradation reaction and suggest the reaction path. The product of the former reaction bind to serine residue in the active site and forming a stable bond and ends the catalytic function of the enzyme. This study has a useful role in the search of inhibitors to help in the treatment of Alzahimer's disease.
In this article, a numerical method integrated with statistical data simulation technique is introduced to solve a nonlinear system of ordinary differential equations with multiple random variable coefficients. The utilization of Monte Carlo simulation with central divided difference formula of finite difference (FD) method is repeated n times to simulate values of the variable coefficients as random sampling instead being limited as real values with respect to time. The mean of the n final solutions via this integrated technique, named in short as mean Monte Carlo finite difference (MMCFD) method, represents the final solution of the system. This method is proposed for the first time to calculate the numerical solution obtained fo
... Show MoreMany additives are used to improve the performance of cables in terms of increasing their flame retardancy, thermal stability, thermal conductivity, and other characteristics. Unfortunately, most of these additives contain heavy metals. Therefore, the main objective of this study is to introduce a material representing a new generation of environmentally friendly heavy metal-free stabilizers for cable grade poly(vinyl chloride) that can compete with traditional materials in terms of performance and distinctive properties. This unique additive is Oxydtron, a synthetic silicate or simply nanocement. The tests performed are rheological properties represented by a capillary rheometry analysis, limiting o
Copper oxide (CuO) nanoparticles were synthesized through the thermal decomposition of a copper(II) Schiff-base complex. The complex was formed by reacting cupric acetate with a Schiff base in a 2:1 metal-to-ligand ratio. The Schiff base itself was synthesized via the condensation of benzidine and 2-hydroxybenzaldehyde in the presence of glacial acetic acid. This newly synthesized symmetric Schiff base served as the ligand for the Cu(II) metal ion complex. The ligand and its complex were characterized using several spectroscopic methods, including FTIR, UV-vis, 1H-NMR, 13C-NMR, CHNS, and AAS, along with TGA, molar conductivity and magnetic susceptibility measurements. The CuO nanoparticles were produced by thermally decomposing the
... Show MoreThis research has come out with that, function-based responsibility accounting system has harmful side – effects preventing it of achieving its controlling objective, that is, goal congruence, which are due to its un integrated measures, its focus on measuring measurable behaviors while neglecting behaviors that are hardly measured, and its dependence on standard operating procedures.
In addition, the system hypotheses and measures are designed to fit previous business environment, not the current environment.
The research has also concluded that the suggestive model, that is, activity-based responsibility accounting is designed to get ride of harmful side – effects of functi
... Show MoreTransient three-dimensional natural convection heat transfer due to the influences of heating from one side of an enclosure filled with a saturated porous media, whereas the opposite side is maintained at a constant cold temperature, and the other four sides are adiabatic, were investigated in the present work experimentally. Silica sand was used as a porous media saturated with distilled water filled in a cubic enclosure heated from the side,using six electrical controlled heaters, at constant temperatures of (60, 70, 80, 90, and 100oC). The inverse side cooled at a constant temperature of (24oC) using an aluminum heat exchanger, consisted of 15 channels feeded with constant temperature water. Eighty thermocouples were used to control t
... Show MoreMetasurface polarizers are essential optical components in modern integrated optics and play a vital role in many optical applications including Quantum Key Distribution systems in quantum cryptography. However, inverse design of metasurface polarizers with high efficiency depends on the proper prediction of structural dimensions based on required optical response. Deep learning neural networks can efficiently help in the inverse design process, minimizing both time and simulation resources requirements, while better results can be achieved compared to traditional optimization methods. Hereby, utilizing the COMSOL Multiphysics Surrogate model and deep neural networks to design a metasurface grating structure with high extinction rat
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