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 problem of Bi-level programming is to reduce or maximize the function of the target by having another target function within the constraints. This problem has received a great deal of attention in the programming community due to the proliferation of applications and the use of evolutionary algorithms in addressing this kind of problem. Two non-linear bi-level programming methods are used in this paper. The goal is to achieve the optimal solution through the simulation method using the Monte Carlo method using different small and large sample sizes. The research reached the Branch Bound algorithm was preferred in solving the problem of non-linear two-level programming this is because the results were better.

It is important that real time stability in smart grids is ensured as the integration of renewables and the complexity of the systems grows. In this paper, we provide a solid architecture, which combines a Residual CNNLSTM deep neural network predictor, FPGA-accelerated Model Predictive Control (MPC), and SHAP-based explainability. The proposed method predicted with 99.8% accuracy using the Electrical grid Stability Simulated Dataset (UCI) and minimized the instability rates surpassing 85 percent in all operating conditions. Meeting real-time operating needs, FPGA deployment on a Xilinx Zynq UltraScale+ provided 3.1 ms latency and 5 times reduced energy consumption against CPU processing. By emphasizing bus voltage and frequency as major in

Ten isolates were collected from different clinical sources from laboratory in medicine century . These isolates were belonging to the genus Salmonella depending on morphological and biochemical tests . The antibiotic scussptibility tests against 10 antibiotics were examined , and it was found that the 60% isolates have multiple resistant to antibiotic ,(70%) of isolates were resistant to ampicillin,(50%) were resistant to augmentin ,(40%) were resistant to ceftriaxone ,(20%) were resistant to cefotaxime and (10%) were resistant to ciprofloxacin and tetracycline while all isolates showed sensitivity to piperacillin, imipenem, amikacin and erythromycin .The ability of Salmonela isolates to produce ?-lactamase enzymes were tested usin

The presented study investigated the scheduling regarding  jobs on a single machine. Each  job will be processed with no interruptions and becomes available for the processing at time 0. The aim is finding a processing order with regard to jobs, minimizing total completion time , total late work , and maximal tardiness  which is an NP-hard problem. In the theoretical part of the present work, the mathematical formula for the examined problem will be presented, and a sub-problem of the original problem of minimizing the multi-objective functions  is introduced. Also, then the importance regarding the dominance rule (DR) that could be applied to the problem to improve good solutions will be shown. While in the practical part, two

Recent research has examined the improvement of physical and dielectric properties of BaTiO₃ ceramic material by small addition of excess TiO₂ or BaCO₃. The prepared samples sintered at different temperatures and varying soaking time. The results show that increasing the sintering temperature within 1350°C and soaking time of 10 hrs give better electrical and physical properties, which indicate the reaction is complete at higher temperature and period.

In this paper we proposes the philosophy of the Darwinian selection as synthesis method called Genetic algorithm ( GA ), and include new merit function with simple form then its uses in other works for designing one of the kinds of multilayer optical filters called high reflection mirror. Here we intend to investigate solutions for many practical problems. This work appears designed high reflection mirror that have good performance with reduction the number of layers, which can enable one to controlling the errors effect of the thickness layers on the final product, where in this work we can yield such a solution in a very shorter time by controlling the length of the chromosome and optimal genetic operators . Res

Background: Accurate measurement of a patient’s height and weight is an essential part of diagnosis and therapy, but there is some controversy as to how to calculate the height and weight of patients with disabilities. Objective: This study aims to use anthropometric measurements (arm span, length of leg, chest circumference, and waist circumference) to find a model (alternatives) that can allow the calculation of the height and the body weight of patients with disabilities. Additionally, a model for the prediction of weight and height measurements of patients with disabilities was established. Method: Four hander patients aged 20-80 years were enrolled in this study and divided into two groups, 210 (52.5%) male and 190 (47.5%) fe