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

In this study, the flexural performance of a new composite beam–slab system filled with concrete material was investigated, where this system was mainly prepared from lightweight cold-formed steel sections of a beam and a deck slab for carrying heavy floor loads as another concept of a conventional composite system with a lower cost impact. For this purpose, seven samples of a profile steel sheet–dry board deck slab (PSSDB/PDS) carried by a steel cold-formed C-purlins beam (CB) were prepared and named “composite CBPDS specimen”, which were tested under a static bending load. Specifically, the effects of the profile steel sheet (PSS) direction (parallel or perpendicular to the span of the specimen) using different C-purlins c

Encasing glass fiber reinforced polymer (GFRP) beam with reinforced concrete (RC) improves stability, prevents buckling of the web, and enhances the fire resistance efficiency. This paper provides experimental and numerical investigations on the flexural performance of RC specimens composite with encased pultruded GFRP I-sections. The effect of using shear studs to improve the composite interaction between the GFRP beam and concrete was explored. Three specimens were tested under three-point loading. The deformations, strains in the GFRP beams, and slippages between the GFRP beams and concrete were recorded. The embedded GFRP beam enhanced the peak loads by 65% and 51% for the composite specimens with and without shear connectors,

 The relative strength index (RSI) is one of the best known technical analysis indicators; it provides the speculators by prior signals about the future stock’s prices, and because the speculations in shares of companies which listed in the Iraq Stock Exchange have a high degree of risk, like risk of shares prices felling, so the speculators became committed to use some methods to reduce these risks, and one of these methods is the technical analysis by using the relative strength index (RSI) which enable the speculators of choosing the right time for buy and sell the stocks and the right time to enter or leave the market by using the historical rice data. And from here the problem of the research formulated as “Is the using of

Bioethanol produced from lignocellulose feedstock is a renewable substitute to declining fossil fuels. Pretreatment using ultrasound assisted alkaline was investigated to enhance the enzyme digestibility of waste paper. The pretreatment was conducted over a wide range of conditions including waste paper concentrations of 1-5%, reaction time of 10-30 min and temperatures of 30-70°C. The optimum conditions were 4 % substrate loading with 25 min treatment time at 60°C where maximum reducing sugar obtained was 1.89 g/L. Hydrolysis process was conducted with a crude cellulolytic enzymes produced by Cellulomonas uda (PTCC 1259).The maximum amount of sugar released and hydrolysis efficiency were 20.92 g/L and 78.4 %, respectively. Sugars

The calculation of the oil density is more complex due to a wide range of pressuresand temperatures, which are always determined by specific conditions, pressure andtemperature. Therefore, the calculations that depend on oil components are moreaccurate and easier in finding such kind of requirements. The analyses of twenty liveoil samples are utilized. The three parameters Peng Robinson equation of state istuned to get match between measured and calculated oil viscosity. The Lohrenz-Bray-Clark (LBC) viscosity calculation technique is adopted to calculate the viscosity of oilfrom the given composition, pressure and temperature for 20 samples. The tunedequation of state is used to generate oil viscosity values for a range of temperatu

Several correlations have been proposed for bubble point pressure, however, the correlations could not predict bubble point pressure accurately over the wide range of operating conditions. This study presents Artificial Neural Network (ANN) model for predicting the bubble point pressure especially for oil fields in Iraq. The most affecting parameters were used as the input layer to the network. Those were reservoir temperature, oil gravity, solution gas-oil ratio and gas relative density. The model was developed using 104 real data points collected from Iraqi reservoirs. The data was divided into two groups: the first was used to train the ANN model, and the second was used to test the model to evaluate their accuracy and trend stability