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 ground state proton, neutron, and matter density distributions and corresponding root-mean-square radii (rms) of the unstable neutron-rich
22C exotic nucleus are investigated by two-frequency shell model (TFSM) approach. The single-particle wave functions of harmonic-oscillator (HO)
potential are used with two oscillator parameters bcore and bhalo. According to this model, the core nucleons of 20C are assumed to move in the model
space of spsdpf. Shell model calculations are performed with (0+2)hw truncations using Warburton-Brown psd-shell (WBP) interaction. The outer (halo) two neutrons in 22C are assumed to move in HASP (H. Hasper) model space (2s1/2, 1d3/2, 2p3/2, and 1f7/2 orbits) using the HASP interaction. The halo st

The objective Effect of Internal and External Environment and its Psychological & Practical Reflection on the Political Decision-Making Process

Shear and compressional wave velocities, coupled with other petrophysical data, are vital in determining the dynamic modules magnitude in geomechanical studies and hydrocarbon reservoir characterization. But, due to field practices and high running cost, shear wave velocity may not available in all wells. In this paper, a statistical multivariate regression method is presented to predict the shear wave velocity for Khasib formation - Amara oil fields located in South- East of Iraq using well log compressional wave velocity, neutron porosity and density. The accuracy of the proposed correlation have been compared to other correlations. The results show that, the presented model provides accurate

The research included preparation of new Schiff base (L) by two steps: preparation of precursor [bis(2-formyl-6-methoxyphenyl) succinate] (P) by reacting (3-methoxy salicyl aldehyde) with (succinoyl dichloride) as first step then react the prepared precursor (P) with (ethanethioamide) to have the new Schiff base [bis(2-((ethane thioyl imino) methyl)-6-methoxy phenyl) succinate] (L) as second step. Characterized compounds based on Mass spectra, 1 H, 13CNMR (for ligand (L)), FT-IR and UV spectrum, melting point, molar conduct, %C, %H, and %N, the percentage of the metal in complexes %M, magnetic susceptibility, while study corrosion inhibition (mild steel) in acid solution by weight loss. These measurements proved that by (Oxygen, Nitrogen, a

Industrial development has recently increased, including that of plastic industries. Since plastic has a very long analytical life, it will cause environmental pollution, so studies have resorted to reusing recycled waste plastic (sustainable plastic) to produce environmentally friendly concrete (green concrete). In this research, producing environmentally friendly load-bearing concrete masonry units (blocks) was considered where five concrete mixtures were compressed at the blocks producing machine. The cement content reduced from 400 kg/m³ (B-400) to 300 kg/m³ (B-300) then to 200 kg/m³ (B-200). While (B-380) was produced using 380 kg/m³ cement and 20 kg/m³ nano-sil

This paper tackles in detail the functional shift of parts of speech, such as the shift of a verbal clause to an adjectival clause, along with the types of such a shift. The researcher identified the important features of participles, as well as the concept of participles, adjectives, and their types. Also, the most important changes that affect the participles during such shifts. Further, an exposition is made of the different producers through which a verbal clause is changed into an adjectival one in Russian.

      This type of functional shift in parts of speech is seen as a process of deriving most of the new words in contemporary Russian. Russian is very rich in new words, whether by way of processe

Objective: The objective of this study is to develop instructional materials that teach fundamental basketball skills to female students enrolled in the first year of the College of Physical Education and Sports Sciences for Girls at the University of Baghdad while also encouraging reflective thinking (RT). Research methodology: the researcher chose the experimental methodology with the two equal group's method. Finding the community and choosing the right sample for the study's kind and goals are essential to the accomplishment of any research project. A sample for the primary experiment was picked at random after the researcher confirmed the students' first-year basketball curriculum. This study community consisted of (40) fourth-

      Will address this research interaction and coordination between fiscal and monetary policies and the impact of this interaction and coordination on economic stability and growth، and how the financial implications of monetary policy may stimulate action monetary policy and treatment side effects and the nature of responsiveness and bounce between procedures both two policies and their impact on the balance of overall economic and explained in the folds of searchjustifications coordination and the extent necessary in order to address the imbalances in economic activity through twinning actions of monetary and fiscal، has embodied this coordination and interaction between policies and their impact m

Purpose: This research seeks to provide a point of view based on the creation of sustainable value to the customer of the banks in the context of total quality management and relationship marketing. It aims to develop a model to measure the value of sustainable customer peduncular under total quality management PAL (administrative leadership, involvement of employees, continuous improvement, process improvement, staff training), through the mediation of relationship marketing and objective dimensions (administrative leadership, involvement of employees, continuous improvement, improving processes , staff training), and to explore any of the variables and dimensions more influential in the creation of sustainable value to the cust