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

Nuclear structure of 20,22Ne isotopes has been studied via the shell model with Skyrme-Hartree-Fock calculations. In particular, the transitions to the low-lying positive and negative parity excited states have been investigated within three shell model spaces; sd for positive parity states, spsdpf large-basis (no-core), and zbme model spaces for negative parity states. Excitation energies, reduced transition probabilities, and elastic and inelastic form factors were estimated and compared to the available experimental data. Skyrme interaction was used to generate a one-body potential in the Hartree-Fock calculations for each selected excited states, which is then used to calculate the single-particle matrix elements. Skyrme interac

Little is known about hesitancy to receive the COVID‐19 vaccines. The objectives of this study were (1) to assess the perceptions of healthcare workers (HCWs) and the general population regarding the COVID‐19 vaccines, (2) to evaluate factors influencing the acceptance of vaccination using the health belief model (HBM), and (3) to qualitatively explore the suggested intervention strategies to promote the vaccination.

This work is to examine the employment of curved fins to boost heat recovery in a double-pipe containment system filled with phase change material (PCM). The study utilizes CFD modeling, validated against experimental benchmarks, to evaluate how various geometric parameters of curved fins affect system performance. Findings demonstrate that adjusting the fin angular curvature from 60◦ to 180◦ yielded a 22.1 % decrease in the time required for solidification while simultaneously improving heat recovery efficiency by 32.0 %. When the fin base spacing was increased from 5 mm to 15 mm, the system showed a 14.5 % solidification time saving and a 20.9 % heat recovery improvement. Furthermore, modifying the joining angle between upper fins fro

Abstract

                  The study aimed to prepare a practical guide for procedures for auditing the strategies of municipal institutions in achieving sustainable development by adopting the idea of ​​the audit matrix through which a classified report is prepared according to the dimensions of sustainable development, by preparing a specialized audit program for the purpose of auditing strategies for achieving sustainable development and emptying the results of the application of each of the paragraphs The program in the audit matrix that was prepared for the purpose of determining the impact of each observation and linkin

A biconical antenna has been developed for ultra-wideband sensing. A wide impedance bandwidth of around 115% at bandwidth 3.73-14 GHz is achieved which shows that the proposed antenna exhibits a fairly sensitive sensor for microwave medical imaging applications. The sensor and instrumentation is used together with an improved version of delay and sum image reconstruction algorithm on both fatty and glandular breast phantoms. The relatively new imaging set-up provides robust reconstruction of complex permittivity profiles especially in glandular phantoms, producing results that are well matched to the geometries and composition of the tissues. Respectively, the signal-to-clutter and the signal-to-mean ratios of the improved method are consis

Standards of audit have been defined issued them by professional organizations the audit risk is: Failure of the auditor inadvertently to amend his opinion on the financial statements in suitable method, although these statements are Interpolated Essentially. As result the deep impacts caused by electronic operating systems in the accounting data in the audit process which audit risk has gained attention of many professional sides, especially the audit process and quality is relating with level of discovery the auditor for the mistakes of origin (misrepresentations) all their types and give the necessary confidence for the auditor to express his technical opinion in fidelity and certified financial statements which prepared electronicall

Abstract:

              The phenomenon of financial failure is one of the phenomena that requires special attention and in-depth study due to its significant impact on various parties, whether they are internal or external and those who benefit from financial performance reports. With the increase in cases of bankruptcy and default facing companies and banks, interest has increased in understanding the reasons that led to this financial failure. This growing interest should be a reason to develop models and analytical methods that help in the early detection of this increasing phenomenon in recent year   . The research examines the use of

The paper is devoted to solve nth order linear delay integro-differential equations of convolution type (DIDE's-CT) using collocation method with the aid of B-spline functions. A new algorithm with the aid of Matlab language is derived to treat numerically three types (retarded, neutral and mixed) of nth order linear DIDE's-CT using B-spline functions and Weddle rule for calculating the required integrals for these equations. Comparison between approximated and exact results has been given in test examples with suitable graphing for every example for solving three types of linear DIDE's-CT of different orders for conciliated the accuracy of the results of the proposed method.