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

That less duration takes larva mature into a virgin under field conditions is one day during Alguetrh from April to October and last longer to more than a day during Alguetrh from November to February and up to nine days in January when low minimum temperature to zero degreespercentage that these larvae can not be a high percentage in the field ranging from 90-100% reduced Hessian Alnsphaly 85% during the months of July and Cape

Three plant species were picked randomly and their alcoholic extracts have been screened to know their effects on the phagocytic capability and intracellular killing of yeast by human peripheral macrophages. Macrophage cultures were incubated with different concentration of each plant extract: for 15 min., 30 min .and 45 min. The phagocytes activity in Iresine herbstii extract was significantly (p?0.05) increased with increasing dose and time of incubation. In Mentha piperita extract, increasing in dose and time of incubation leads to elevate phagocytic capbility, especially in the dose of 20% and 25% of plant extract, perhaps because the antimicrobial and antiviral activities of this plant, as well as strong antioxidant and antitumor act

Churning of employees from organizations is a serious problem. Turnover or churn of employees within an organization needs to be solved since it has negative impact on the organization. Manual detection of employee churn is quite difficult, so machine learning (ML) algorithms have been frequently used for employee churn detection as well as employee categorization according to turnover. Using Machine learning, only one study looks into the categorization of employees up to date.  A novel multi-criterion decision-making approach (MCDM) coupled with DE-PARETO principle has been proposed to categorize employees. This is referred to as SNEC scheme. An AHP-TOPSIS DE-PARETO PRINCIPLE model (AHPTOPDE) has been designed that uses 2-stage MCDM s

The ability of the human brain to communicate with its environment has become a reality through the use of a Brain-Computer Interface (BCI)-based mechanism. Electroencephalography (EEG) has gained popularity as a non-invasive way of brain connection. Traditionally, the devices were used in clinical settings to detect various brain diseases. However, as technology advances, companies such as Emotiv and NeuroSky are developing low-cost, easily portable EEG-based consumer-grade devices that can be used in various application domains such as gaming, education. This article discusses the parts in which the EEG has been applied and how it has proven beneficial for those with severe motor disorders, rehabilitation, and as a form of communi

Some physical and chemical characteristics of Jurf Al- Sakar drinking water plant in Babylon governorate have been studied. Seven locations for this plant were selected. These were the drinking water treatment plant source on Euphrates River before entering the plant, precipitation, filtration and collection tanks, and also after leaving the plant at distances of one meter, 4 and 8 km. The samples were collected bimonthly from October, 2002 to August, 2003. Some results match with the national and international standard characters while the other characters (Turbidity, total hardness, calcium, nitrate, phosphate and the biological oxygen demand values) were not match. The present study showed that drinking water treatment plant is undrinka

This article includes designed and synthesized for bent-shaped liquid crystal molecules starting from 5,5-diethylpyrimidine-2,4,6(1H,3H,5H)-trione and two moles of chloroacetylchloride in N, N-dimethyl formamide (DMF) and triethylamine (TEA) to product compound [I] ,then reacted the later compound with two moles of 4-hydroxybenzonitrile to yield nitrile compound [II]. Likewise, reaction 5,5-diethylpyrimidine-2,4,6(1H,3H,5H)-trione and two moles of ethylchloroacetate with fused sodium acetate in ethanol to create an ester compound [III], and then the later compound was reacted with two moles of hydrazine hydrate in ethanol to obtained hydrazide acid compound [IV]. After that, the compound [IV] reacted with two moles of ethyl acetoacetate in

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.

Purpose: The research aims to build an integrated knowledge framework for the basic research topic. The spirituality of the workplace is through access to the most important scientific proposals on these topics. In management thought framing, the knowledge within them in a serious attempt is to provide the appropriate answers about the intellectual dilemma of research by diagnosing the nature of the relationship with the influential elements and its historical development . Methodology: The study is relied on the analytical survey method. The research sample targeted (88) managers in the center of the Iraqi Ministry of Health exclusively from the researched senior leaders (general manager, assistant general manager, and head of department),