Density Functional Theory (DFT) with B3LYP hybrid exchange-correlation functional and 3-21G basis set and semi-empirical methods (PM3) were used to calculate the energies (total energy, binding energy (Eb), molecular orbital energy (EHOMO-ELUMO), heat of formation (?Hf)) and vibrational spectra for some Tellurium (IV) compounds containing cycloctadienyl group which can use as ligands with some transition metals or essential metals of periodic table at optimized geometrical structures.
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
... Show MoreThe aim of this study was to know the inhibition activity of squeezed grape waste extract on Bacillus stearpthermophilus by using three different tempretures degree 40, 60 and 80c, in order to reduce the time exposure of food for preservation. This study include two branchs: First: isolation and identification of Bacillus stearothermophilus from soil, 5 sample were collected from the soil of the college agriculture/Baghdad university. Samples were cultured on nutrient agar, microscopic and culturing tests were conducted and many biochemical tests were done. The isolates were cultivated at 55 c and 65 c for differentiate it from Bacillus coagulans which is can't grow at 65 co. The c
... Show MorePurpose: As a result of the sudden and ill-considered trade openness of Iraq after 2003 to the countries of the world in general and the neighboring countries in particular, and in the absence of the necessary support for the national productive forces and the lack of effective standardization and quality control devices, this led to the exposure of most local products, especially agricultural ones, to decline and inability On the competition and thus dumping the Iraqi market, especially the agricultural products, with imported products, this study came to find out the effect that dumping has on the local production of chicken meat and the impact of that impact on the size of the food gap, and whether the results of the practica
... Show MoreIn this work, The effect of annealing treatment at different temperatures (373, 423 and 473) K and chemical treatment with talwen at different immersion time (40, 60 and 80) min on structural and optical properties of the bulk heterojunction (BHJ) blend copper phthalocyanine tetrasulfonic acid tetrasodium salt/poly dioxyethylenethienylene doped with polystyrenesulphonic acid (CuPcTs/PEDOT:PSS) thin films were investigated. The films were fabricated using spin coating technique. X-ray diffraction (XRD) measurements displayed only one peak at 2θ =4.5o corresponding to (001) direction which has dhkl larger than for standard CuPcTs. The dhkl increase then decrease with increasing annealing temperature and
the time of chemical treatment w
The study aimed to determine the impact of energy for the north and south magnetic poles on the the growth of bacteria isolated from cases of tooth decay, 68 swabs were collected from surfaces of faulty tooth, the detected of Staphylococcus aureus
... Show MoreThe main objectives of this study are to study the enhancement of the load-carrying capacity of Asymmetrical castellated beams with encasement the beams by Reactive Powder Concrete (RPC) and lacing reinforcement, the effect of the gap between top and bottom parts of Asymmetrical castellated steel beam at web post, and serviceability of the confined Asymmetrical castellated steel. This study presents two concentrated loads test results for four specimens Asymmetrical castellated beams section encasement by Reactive powder concrete (RPC) with laced reinforcement. The encasement of the Asymmetrical castellated steel beam consists of, flanges unstiffened element height was filled with RPC for each side and laced reinforced which are use
... Show MoreThe study tagged ( the intellectual implications of the realistic Fine works of art) is a scientific effort to detect modest intellectual and artistic dimensions of the artwork realistic plastic , through some selected artistic productions of the painted work of art of the Iranian artist Ayman al - Maliki , with the result that the researcher collects materials to serve the scientific research topic which comes in three chapters.
First chapter included the general framework of the research (the promise of the research problem and its significance, objectives and limits and some of the terms contained therein).
Second chapter of this research was specified to the theoretical framework which included some of the topics that are dire
Background: Bone defect healing is a multidimensional procedure with an overlapping timeline that involves the regeneration of bone tissue. Due to bone's ability to regenerate, the vast majority of bone abnormalities can be restored intuitively under the right physiological conditions. The goal of this study is to examine the immunohistochemistry of bone sialoprotein in order to determine the effect of local application of bone sialoprotein on the healing of a rat tibia generated bone defect. Materials and Methods: In this experiment, 48 albino male rats weighing 300-400 grams and aged 6-8 months will be employed under controlled temperature, drinking, and food consumption settings. The animals will be subjected to a surgical procedure o
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