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

Increasing demands on producing environmentally friendly products are becoming a driving force for designing highly active catalysts. Thus, surfaces that efficiently catalyse the nitrogen reduction reactions are greatly sought in moderating air-pollutant emissions. This contribution aims to computationally investigate the hydrodenitrogenation (HDN) networks of pyridine over the γ-Mo2N(111) surface using a density functional theory (DFT) approach. Various adsorption configurations have been considered for the molecularly adsorbed pyridine. Findings indicate that pyridine can be adsorbed via side-on and end-on modes in six geometries in which one adsorption site is revealed to have the lowest adsorption energy (–45.3 kcal/mol). Over a nitr

Adsorption of Acetone and 2-Butanone on Iraqi siliceouns rocks powder have been investigated. UV technique has been used to determine the adsorption isotherms. The results showed that the adsorption isotherms obeyed Freundlich adsorption equation. The results showed that the adsorption increases with increasing acidity of solutions. The adsorption was exothermic process, increasing temperature leads to decreasing adsorption. H,  S, G were calculated

Buildings such as malls, offices, airports and hospitals nowadays have become very complicated which increases the need for a solution that helps people to find their locations in these buildings. GPS or cell signals are commonly used for positioning in an outdoor environment and are not accurate in indoor environment. Smartphones are becoming a common presence in our daily life, also the existing infrastructure, the Wi-Fi access points, which is commonly available in most buildings, has motivated this work to build hybrid mechanism that combines the APs fingerprint together with smartphone barometer sensor readings, to accurately determine the user position inside building floor relative to well-known lan

The research aims at shedding light on the impact of the organizational commitment on the performance of the Iraqi insurance company as a service company that provides many services to customers both internal (individuals working) or external, Whenever the company was able to adopt new concepts to increase the understanding and knowledge of how their attention to individuals working and to provide an appropriate working environment, and to clarify the objectives and strategies for them, and create a sense of their importance, as reflected on job performance in attracting new customers, and build long-term relationships with them . In order to achieve this, the research relied on the questionnaire as a main tool for collecting data and in

Took apple branches Genuine and Architecture tissue cultured in vitro 3 cm long and planted in the middle of food MS that contains different concentrations of inorganic salts and of Mntmat free growth and incubated Transplanter to study their effect on rooting Aalavra

The research aimed to prepare a measure of job stressors affecting the quality of teaching performance in the College of Physical Education and Sports Sciences at the University of Baghdad, to identify their levels, if any, and the most influential dimensions on the quality of teaching performance within the college’s work environment, as well as the deanship’s ability to help prevent and Alleviating its severity through logical administrative methods, on a scale that includes four dimensions that include (the administrative and financial environment, the organizational environment, the social and humanitarian environment, and the scientific and research environment). The descriptive approach was adopted using the case study met

The problem of research lies in answering some of the question: What is the reality of (vital conscience) in some colleges and departments of physical education and sports science in Baghdad from the viewpoint of the teachers? And The aim of the research is to prepare a scale (the vitality of the conscience) and learn about its reality in colleges and departments of physical education and sports science in Baghdad from the viewpoint of teachers and The researcher relied on the descriptive method in the survey method and the relationships related to the nature of the research problem and The sample of the research was senior administrators teaching some colleges and departments of physical education and sports science in Baghdad , Th

Background: The evaluation of the chronological age is a practical method in crime investigation field that assists in identifying individuals to treat them as underage or adult. This study aimed to assess the stages of third molars mineralization in relation to chronological age of Iraqi individuals, determine the gender differences and arches (maxillary/mandibular) differences.

Materials and Methods: A total of 300 orthopantomograms of orthodontic patients were collected according to specific criteria and evaluated visually. The developmental stages of maxillary and mandibular third molars were determined according to Demirjian method. T

Background: Lymphomas are a group of diseases caused by malignant lymphocytes that accumulate in lymph nodes and cause the characteristic clinical features of lymphadenopathy. Intercellular adhesion molecule-1 (ICAM-1) (CD54) is a transmembrane glycoprotein belonging to the immunoglobulin superfamily of adhesion molecules. Cortactin was first identified as one of the major substrates for src kinase. because it localized to Cortical actin structures, The aims of this study was to evaluate and compare the immunohistochemical of ICAM-1 expression as cell adhesion molecule marker and Cortactin expression as invasive marker. Material and Methods: This study was performed on (68) formalin-fixed, paraffin-embedded blocks, histopathologically diagn