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

Almost all thermal systems utilize some type of heat exchanger. In a lot of cases, evaporators are important for systems like organic Rankine cycle systems. Evaporators give a share in a large portion of the capital cost, and their cost is significantly attached to their size or transfer area. Open-cell metal foams with high porosity are taken into consideration to enhance thermal performance without increase the size of heat exchangers. Numerous researchers have tried to find a representation of the temperature distribution closer to reality due to the different properties between the liquid and solid phases. Evaporation heat transfer in an annular pipe of double pipe heat exchanger (DPHEX) filled with cooper foam is investigated numerical

The analysis, behavior of two-phase flow incompressible fluid in T-juction is done by using "A Computational Fluid Dynamic (CFD) model" that application division of different in industries. The level set method was based in “Finite Element method”. In our search the behavior of two phase flow (oil and water) was studed. The two-phase flow is taken to simulate by using comsol software 4.3. The multivariable was studying such as velocity distribution, share rate, pressure and the fraction of volume at various times.  The velocity was employed at the inlet (0.2633, 0.1316, 0.0547 and 0.0283 m/s) for water and (0.1316 m/s) for oil, over and above the pressure set at outlet as a boundary condition. It was observed through the program

This work include synthesized and characterization the compound [I] by reaction 1,4-phenylenediamine with chloro acetic acid then this compound reaction with methanol in present sulfuric acid to synthesized ester compound [II] after that reaction with hydrazine hydrate to synthesized acide hydrazide [III] and the later compound reaction with substituted acetophenone[IV]n to synthesized substituted acetophenone hydrazones[V-XI]. In addition synthesized4-formylpyrazole derivatives [XIIXVIII] via cyclisation substituted acetophenone hydrazones [V-XI] with Vilsmeier-Haack reagent DMF/POCl3. The compounds characterized by melting points, FTIR, 1HNMR and mass spectroscopy. The mesomorphic behavior studied by using polarized optical microscopy and

Introduction: Attention is a fundamental cognitive function in sports, particularly in volleyball, where players must process multiple stimuli and make rapid decisions. Effective attentional control can enhance an athlete’s ability to react to dynamic game situations. The nomination of ideas strategy. Objective: This study aims to examine the effectiveness of the nomination of ideas strategy in enhancing divided and selective attention and its subsequent impact on volleyball skill performance. Methodology: A controlled experimental design was employed, involving volleyball players divided into an experimental group and a control group. The experimental group integrated the nomination of ideas strategy into their training sessions,

In This research a Spectroscopic complement and Thermodynamic properties for molecule PO2 were studied . That included a calculation of potential energy . From the curve of total energy for molecule at equilibrium distance , for bond (P-O), the degenerated of bond energy was (4.332eV) instate of the vibration modes of ( PO2 ) molecule and frequency that was found active in IR spectra because variable inpolarization and dipole moment for molecule. Also we calculate some thermodynamic parameters of ( PO2 ) such as heat of formation , enthalpy , heat Of capacity , entropy and gibb's free energy Were ( -54.16 kcal/mol , 2366.45 kcal/mol , 10.06 kcal /k/mol , 59.52 k