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

BN Rashid, Social Sciences, 2022

Objectives: To assess the qualifications and performance of newly graduated pharmacists and explore factors that affect their performance in public hospitals. Methods: This qualitative study included face-to-face, semi-structured interviews with hospital practitioner pharmacists. It was conducted between March and May 2023 in Kerbala province, Iraq. The participating pharmacists were selected purposefully because they had three or more years of work experience at governmental hospitals. The audio-recording interviews were transcribed. Thematic analyses were used to generate themes and subthemes from the interviews. Results: Twenty-seven hospital pharmacists participated in this study. The study found that there are several factors t

 An edge dominating set    of a graph  is said to be an odd (even) sum degree edge dominating set (osded (esded) - set) of G if the sum of the degree of all edges in X is an odd (even) number. The odd (even) sum degree edge domination number  is the minimum cardinality taken over all odd (even) sum degree edge dominating sets of G and is defined as zero if no such odd (even) sum degree edge dominating set exists in G. In this paper, the odd (even) sum degree domination concept is extended on the co-dominating set E-T of a graph G, where T is an edge dominating set of G.  The corresponding parameters co-odd (even) sum degree edge dominating set, co-odd (even) sum degree edge domination number and co-odd (even) sum degree edge domin

Normal thyroid function is essential for neonatal growth and brain development. In a newborn infant with severe disease, endocrine regulation of hormones can be affected by abnormal metabolism. The assessment of thyroid parameters results in the recognition of a dysfunction and its association with disease severity

The majority of Iraqi translator-student have problems at two main levels: the conceptual level and the productive level. From different perspectives, such problems are either related to ‘language’ or to ‘cognition’. This binary view is an indication to the implicit and interchangeable relationship between language and cognition. The relationship between cognition language and translator starts with the first language and its effect on the Iraqi translators. Identifying the effect is the aim of the present study. It is hypothesized that Iraqi students are negatively influenced by the problems and weaknesses of first language schema. This reflects the major claim and later concludes that first language instruction in the Iraq

Multilayer reservoirs are currently modeled as a single zone system by averaging the reservoir parameters associated with each reservoir zone. However, this type of modeling is rarely accurate because a single zone system does not account for the fact that each zone's pressure decreases independently. Pressure drop for each zone has an effect on the total output and would result in inter-flow and the premature depletion of one of the zones. Understanding reservoir performance requires a precise estimation of each layer's permeability and skin factor. The Multilayer Transient Analysis is a well-testing technique designed to determine formation properties in more than one layer, and its effectiveness over the past two decades has been