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 study aims at identifying the extent of SMS usage and understanding the role it plays in satisfying users' needs and motivations. In order to achieve this aim, an analytical descriptive method was adopted by conducting a field survey among students at Petra University.

The study resulted in many conclusions, the most important of which is that using SMS meets the students' cognitive, social and communicational needs and desires, the highest being communicating with friends at 75%, followed by exchanging songs and videos at 52%, as well as exchanging photos at 45%. In regards to their motivation for using text messaging, forgetting daily problems scored highest at 81.4% and spending free time followed at 77.4%. This proves th

The crystal compounds Tl2-xAg2-ySryBayCa2Cu3O10+& are successfully prepared in different concentrations (x, y=0.1, 0.2, 0.3, 0.4, 0.5) by solid state reaction process. The samples were then subjected to Nano technique under hydrolic pressure 8 ton/cm2. samples have been annealed in (850 C0) for 72 hours. The results show a best value at x, y=0.3 ratio of Ag, Ba. Electrical resistivity at x, y= 0.3 of Ag, Ba are obtained when the best value of Tc= 141 K. Samples morphology were also observed by AFM (in three dimensions), the best value of Nano is 91.74 nm at x, y= 0.3. Morphological structures of the surface were also observed by (SEM) and (EDX) show that there are dark regions and light which indicate the presence of heavy elements a

Shear and compressional wave velocities, coupled with other petrophysical data, are vital in determining the dynamic modules magnitude in geomechanical studies and hydrocarbon reservoir characterization. But, due to field practices and high running cost, shear wave velocity may not available in all wells. In this paper, a statistical multivariate regression method is presented to predict the shear wave velocity for Khasib formation - Amara oil fields located in South- East of Iraq using well log compressional wave velocity, neutron porosity and density. The accuracy of the proposed correlation have been compared to other correlations. The results show that, the presented model provides accurate

    In the drilling and production operations, the effectiveness of cementing jobs is crucial for efficient progress. The compressive strength of oil well cement is a key characteristic that reflects its ability to withstand forceful conditions over time. This study evaluates and improves the compressive strength and thickening time of Iraqi oil well cement class G from Babylon cement factory using two types of additives (Nano Alumina and Synthetic Fiber) to comply with the American Petroleum Institute (API) specifications. The additives were used in different proportions, and a set of samples was prepared under different conditions. Compressive strength and thickening time measurements were taken under different conditions. The amoun

n this paper, we formulate three mathematical models using spline functions, such as linear, quadratic and cubic functions to approximate the mathematical model for incoming water to some dams. We will implement this model on dams of both rivers; dams on the Tigris are Mosul and Amara while dams on the Euphrates are Hadetha and Al-Hindya.

In this study, Zizphus spina-christi leaf powder was applied for the adsorption of methyl orange. The effect of different operating parameters on the Batch Process adsorption was investigated such as solution pH (2-12), effect of contact time (0-60 min.), initial dye concentration (2-20 mg/L), effect of adsorbent dosage (0-4.5 g) and effect of temperature (20-50ᵒC). The results show a maximum removal rate and adsorption capacity (%R= 23.146, q_e = 2.778 mg/g) at pH = 2 and equilibrium was reached at 40 min. The pseudo- second-order kinetics were found to be best fit for the removal process (R² = 0.997). Different isotherm models (Langmuir, Freundlich, Dubini-Radushkevich,Temkin)  were applied in this stud

O estudo destaca a necessidade crítica de se focar nas capacidades físicas, motoras e técnicas das jogadoras de esgrima, desenvolvendo e testando metodologias de treino modernas, baseadas na ciência, adaptadas às exigências específicas do desporto. O objetivo do estudo foi avaliar a eficácia do treino tridimensional visando melhorar as capacidades motoras e o desempenho técnico dos participantes. Recorrendo a um desenho experimental, o estudo envolveu a formação de grupos experimentais e de controlo. A amostra incluiu 16 esgrimistas da Faculdade Feminina de Educação Física e Ciências do Desporto. Após a exclusão de dois jogadores durante a fase exploratória, os restantes 14 foram divididos igualmente em grupos experimental