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 catalytic wet air oxidation (CWAO) of phenol has been studied in a trickle bed reactor

using  active  carbon  prepared  from  date  stones  as  catalyst  by  ferric  and  zinc  chloride activation (FAC and ZAC). The activated carbons were characterized by measuring their surface area and adsorption capacity besides conventional properties, and then checked for CWAO using a trickle bed reactor operating at different conditions (i.e. pH, gas flow rate, LHSV, temperature and oxygen partial pressure). The results showed that the active carbon (FAC and ZAC), without any active metal supported, gives the highest phenol conversion. The reaction network proposed account

Contemporary architecture has witnessed a new innovative trend in design characterized by the creation of interesting free-flowing structures that reflect expressiveness of form and design, as well as the uniqueness of structure and approaches of construction. These fascinating structures are often perceived as landmarks that blend harmoniously into their surroundings. In the last two decades, parametric design and advanced computational tools, with prefabrication and construction techniques, enabled architects and engineers to explore new materials and methods to create such impressive structures, breaking the obsolete ways of thinking. Several examples of free-form structures lack obviously to explore architectural potentialities,

Pure SnSe thin film and doped with S at different percentage (0,3,5,7)% were deposited from alloy by thermal evaporation technique on glass substrate at room temperature with 400±20nm thickness .The influences of S dopant ratio on characterization of SnSe thin film Nano crystalline was investigated by using Atomic force microscopy(AFM), X-ray diffraction (XRD), energy dispersive spectroscopy (EDS), Hall Effect measurement, UV-Vis absorption spectroscopy to study morphological, structural, electrical and optical properties respectively .The XRD showed that all the films have polycrystalline in nature with orthorhombic structure, with preferred orientation along (111)plane .These films was manufactured of very fine crystalline size in the ra

The esterification of oleic acid with 2-ethylhexanol in presence of sulfuric acid  as homogeneous catalyst was investigated in this work to produce 2-ethylhexyl oleate (biodiesel) by using semi batch reactive distillation. The effect of reaction temperature (100 to 130°C), 2-ethylhexanol:oleic acid molar ratio (1:1 to 1:3) and catalysts concentration (0.2 to 1wt%) were studied. Higher conversion of 97% was achieved with operating conditions of reaction temperature of 130°C, molar ratio of free fatty acid to alcohol of 1:2 and catalyst concentration of 1wt%. A simulation was adopted from basic principles of the reactive distillation using MATLAB to describe the process. Good agreement was achieved.

This paper presents thermal characteristics analysis of a modified Closed Wet Cooling Tower (CWCT) based on heat and mass transfer principles to improve the performance of this tower in Iraq. A prototype of CWCT optimized by added packing was designed, manufactured and tested for cooling capacity of 9 kW. Experiments are conducted to explore the effects of various operational and conformational parameters on the thermal performance. In the test section, spray water temperature and both dry bulb temperature and relative humidity of the air measured at intermediate points of the heat exchanger and packing. Heat exchangers consist of four rows and eight columns for an inline tubes arrangement and six rows and five columns f

By using governing differential equation and the Rayleigh-Ritz method of minimizing the total potential energy of a thermoelastic structural system of isotropic thermoelastic thin plates, thermal buckling equations were established for rectangular plate with different fixing edge conditions and with different aspect ratio. The strain energy stored in a plate element due to bending, mid-plane thermal force and thermal bending was obtained. Three types of thermal distribution have been considered these are: uniform temperature, linear distribution and non-linear thermal distribution across thickness. It is observed that the buckling strength enhanced considerably by additional clamping of edges. Also, the thermal buckling temperatures and

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 general health of palm trees, encompassing the roots, stems, and leaves, significantly impacts palm oil production, therefore, meticulous attention is needed to achieve optimal yield. One of the challenges encountered in sustaining productive crops is the prevalence of pests and diseases afflicting oil palm plants. These diseases can detrimentally influence growth and development, leading to decreased productivity. Oil palm productivity is closely related to the conditions of its leaves, which play a vital role in photosynthesis. This research employed a comprehensive dataset of 1,230 images, consisting of 410 showing leaves, another 410 depicting bagworm infestations, and an additional 410 displaying caterpillar infestations. Furthe

الوصف In this time, most researchers toward about preparation of compounds according to green chemistry. This research describes the preparation of 2-fluoro-5-(substituted benzylideneamino) benzonitrile under reflux and microwave methods. Six azomethine compounds (B1-6) were synthesized by two methods under reflux and assisted microwave with the comparison between the two methods. Reflux method was prepared of azomethine (B1-6) by reaction of 5-amino-2-fluorobenzonitrile with some aldehyde derivatives with (50–100) mL of absolute ethanol and some quantity of GAA and time is limited between (2–5) hours with a yield between (60–70) percent with recrystallization for appropriate solvents. But the microwave-assisted method was synthe