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

Abstract

Much attention has been paid for the use of robot arm in various applications. Therefore, the optimal path finding has a significant role to upgrade and guide the arm movement. The essential function of path planning is to create a path that satisfies the aims of motion including, averting obstacles collision, reducing time interval, decreasing the path traveling cost and satisfying the kinematics constraints. In this paper, the free Cartesian space map of 2-DOF arm is constructed to attain the joints variable at each point without collision. The D*algorithm and Euclidean distance are applied to obtain the exact and estimated distances to the goal respectively. The modified Particle Swarm Optimization al

Contamination of surface and groundwater with excessive concentrations of fluoride is of significant health hazard. Adsorption of fluoride onto waste materials of no economic value could be a potential approach for the treatment of fluoride-bearing water. This experimental and modeling study was devoted to investigate for the first the fluoride removal using unmodified waste granular brick (WGB) in a fixed bed running in continuous mode. Characterization of WGB was carried out by FT-IR, SEM, and EDX analysis. The batch mode experiments showed that they were affected by several parameters including contact time, initial pH, and sorbent dosage. The best values of these parameters that provided maximum removal percent (82%) with the in

In this research an Artificial Neural Network (ANN) technique was applied for the prediction of Ryznar Index (RI) of the flowing water from WTPs in Al-Karakh side (left side) in Baghdad city for year 2013. Three models (ANN1, ANN2 and ANN3) have been developed and tested using data from Baghdad Mayoralty (Amanat Baghdad) including drinking water quality for the period 2004 to 2013. The results indicate that it is quite possible to use an artificial neural networks in predicting the stability index (RI) with a good degree of accuracy. Where ANN 2 model could be used to predict RI for the effluents from Al-Karakh, Al-Qadisiya and Al-Karama WTPs as the highest correlation coefficient were obtained 92.4, 82.9 and 79.1% respectively. For

The aim of this essay is to use a single-index model in developing and adjusting Fama-MacBeth.  Penalized smoothing spline regression technique (SIMPLS) foresaw this adjustment.  Two generalized cross-validation techniques, Generalized Cross Validation Grid (GGCV) and Generalized Cross Validation Fast (FGCV), anticipated the regular value of smoothing covered under this technique. Due to the two-steps nature of the Fama-MacBeth model, this estimation generated four estimates: SIMPLS(FGCV) - SIMPLS(FGCV), SIMPLS(FGCV) - SIM PLS(GGCV), SIMPLS(GGCV) - SIMPLS(FGCV), SIM PLS(GGCV) - SIM PLS(GGCV). Three-factor Fama-French model—market risk premium, size factor, value factor, and their implication for excess stock returns and portfolio return

The utilization of sugarcane molasses (SCM), a byproduct of sugar refining, offers a promising bio-based alternative to conventional chemical admixtures in cementitious systems. This study investigates the effects of SCM at five dosage levels, 0.25%, 0.50%, 0.75%, 1.00%, and 1.25% by weight of cement, on cement mortar performance across fresh, mechanical, thermal, durability, and density criteria. A comprehensive experimental methodology was employed, including flow table testing, compressive strength (7, 14, and 28 days) and flexural strength measurements, embedded thermal sensors for real-time hydration monitoring, water absorption and chloride ion penetration tests, as well as 28-day density determination. Results revealed clear

In this paper, a modified derivation has been introduced to analyze the construction of C-space. The profit from using C-space is to make the process of path planning more safety and easer. After getting the C-space construction and map for two-link planar robot arm, which include all the possible situations of collision between robot parts and obstacle(s), the A* algorithm, which is usually used to find a heuristic path on Cartesian W-space, has been used to find a heuristic path on C-space map. Several modifications are needed to apply the methodology for a manipulator with degrees of freedom more than two. The results of C-space map, which are derived by the modified analysis, prove the accuracy of the overall C-space mapping and cons