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

The objective of this study was to develop neural network algorithm, (Multilayer Perceptron), based correlations for the prediction overall volumetric mass-transfer coefficient (k_La), in slurry bubble column for gas-liquid-solid systems. The Multilayer Perceptron is a novel technique based on the feature generation approach using back propagation neural network. Measurements of overall volumetric mass transfer coefficient were made with the air - Water, air - Glycerin and air - Alcohol systems as the liquid phase in bubble column of 0.15 m diameter. For operation with gas velocity in the range 0-20 cm/sec, the overall volumetric mass transfer coefficient was found to decrease w

This paper is focused on orthogonal function approximation technique FAT-based adaptive backstepping control of a geared DC motor coupled with a rotational mechanical component. It is assumed that all parameters of the actuator are unknown including the torque-current constant (i.e., unknown input coefficient) and hence a control system with three motor control modes is proposed: 1) motor torque control mode, 2) motor current control mode, and 3) motor voltage control mode. The proposed control algorithm is a powerful tool to control a dynamic system with an unknown input coefficient. Each uncertain parameter/term is represented by a linear combination of weighting and orthogonal basis function vectors. Chebyshev polynomial is used

ABSTRACT: Oxadiazole ring is a heterocyclic molecule with an oxygen and two nitrogen atoms spread throughout its five-membered structure. There are four different isomers that have been discovered, Because of their wide applications in a range of sectors, including medications . Some of these biological activity are; anticonvulsant capacity, anticancer as well, antibacterial, antiviral, antifungal,  antimalarial, antitubercular, anti-asthmatic, antidepressant, antidiabetic, antioxidant, antiparkinsonian, analgesic and  anti-inflammatory, are just some of the therapeutic uses that have drawn attention to drug candidates containing an oxadiazole moiety. This review, we will examine the various methods of oxadiazole synthesis. The mo

: zonal are included in phraseological units, form metaphorical names for a person, give him various emotional and evaluative characteristics. This article examines the topic of zoomorphic metaphors that characterize a person in the Russian and Arabic languages in the aspect of their comparative analysis, since the comparative analysis of the metaphorical meanings of animalisms is an important method for studying cultural linguistics, since zoomorphic metaphors are a reflection of culture in a language.

This research deals with the attitude of oil press towards oil industry in the world and the extent of their concerns with the stages of oil industry relating to the abundance of oil and natural gas, as it is an international strategic and complementary industry. The researcher uses the survey method for content analysis of the initial article and the press news for two: years (2011-2012). The results if the study are as follows
1- Oil press is concerned with developing and the stages of the Arabic oil industry in the interest of OAPEC in the first place.
2- It is concerned with exploring, extracting, and marketing oil in the first place, then with refining operations in refineries and petrochemical plants in the second place, an

Intended for getting good estimates with more accurate results, we must choose the appropriate method of estimation. Most of the equations in classical methods are linear equations and finding analytical solutions to such equations is very difficult. Some estimators are inefficient because of problems in solving these equations. In this paper, we will estimate the survival function of censored data by using one of the most important artificial intelligence algorithms that is called the genetic algorithm to get optimal estimates for parameters Weibull distribution with two parameters. This leads to optimal estimates of the survival function. The genetic algorithm is employed in the method of moment, the least squares method and the weighted

The aim of this work is to evaluate the one- electron expectation value from the radial electronic density function D(r1) for different wave function for the 2S state of Be atom . The wave function used were published in 1960,1974and 1993, respectavily. Using Hartree-Fock wave function as a Slater determinant has used the partitioning technique for the analysis open shell system of Be (1s22s2) state, the analyze Be atom for six-pairs electronic wave function , tow of these are for intra-shells (K,L) and the rest for inter-shells(KL) . The results are obtained numerically by using computer programs (Mathcad).