Ruthenium-Ruthenium and Ruthenium–ligand interactions in the triruthenium "[Ru3(μ-H)(μ3-κ2-Hamphox-N,N)(CO)9]" cluster are studied at DFT level of theory. The topological indices are evaluated in term of QTAIM (quantum theory of atoms in molecule). The computed topological parameters are in agreement with related transition metal complexes documented in the research papers. The QTAIM analysis of the bridged core part, i.e., Ru3H, analysis shows that there is no bond path and bond critical point (chemical bonding) between Ru(2) and Ru(3). Nevertheless, a non-negligible delocalization index for this non-bonding interaction is calculated. The interaction in the core Ru3H can be described as a (4centre–4electron) type. For Ru-N (oxazoline ring) bond, the calculated topological data propose a pure σ-bond. The computed topological parameters of oxazoline ligand reveal the presence of slightly some double bond characters within ligand ring.
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
... Show MoreThis qualitative study was conducted on eight types of commercial baking yeast which available in local markets to estimate their fermentation activity as affecting the Bread industry and the impact of the salt added to DoughLeavening, The results showed a great variation in the fermentation capacity of yeast samples (their role in swelling the dough), most notably the sample value Y3 and least sample Y7 and reached 80% and 20% respectively, and the value of Leavening by using the two types of yeast with addition of three levels of salt (0 , 1 and 2%) have 20.0 , 19.7 and 15.7 of the sample Y3, compared with 10.5 , 10.3 and 8.8 of the sample Y7 for each of the levels of salt respectively, reflect
... Show MoreHarold Pinter’s The Caretaker(1959) clearly portrays a lack of communication among the characters of the play which refers to the condition of modern man. This failure of communication led Harold Pinter to use a lot of pauses and silences in all the plays he wrote instead of words. Samuel Beckett preceded Pinter in doing so in his plays and one way to express the bewilderment of modern man during the 20th century is through the use of no language in the dramatic works. Language is no more important to modern man; instead, he uses silence to express his feelings. Silence is more powerful than the words themselves. That’s why long and short pauses can be seen throughout all Pinter’s plays.
In this play, th
... Show MoreIn this paper, the general framework for calculating the stability of equilibria, Hopf bifurcation of a delayed prey-predator system with an SI type of disease in the prey population, is investigated. The impact of the incubation period delay on disease transmission utilizing a nonlinear incidence rate was taken into account. For the purpose of explaining the predation process, a modified Holling type II functional response was used. First, the existence, uniform boundedness, and positivity of the solutions of the considered model system, along with the behavior of equilibria and the existence of Hopf bifurcation, are studied. The critical values of the delay parameter for which stability switches and the nature of the Hopf bifurcat
... Show MoreMT Suhail, SA Hussein, MN Abdulhussein, WQ Abdaullateef, M khairallah Aid…, Migration Letters, 2024
In this paper, we made comparison among different parametric ,nonparametric and semiparametric estimators for partial linear regression model users parametric represented by ols and nonparametric methods represented by cubic smoothing spline estimator and Nadaraya-Watson estimator, we study three nonparametric regression models and samples sizes n=40,60,100,variances used σ2=0.5,1,1.5 the results for the first model show that N.W estimator for partial linear regression model(PLM) is the best followed the cubic smoothing spline estimator for (PLM),and the results of the second and the third model show that the best estimator is C.S.S.followed by N.W estimator for (PLM) ,the
... Show MoreBackground: Asthma is one of the most common chronic respiratory diseases in the world, standing for the most frequent cause for hospitalization and emergency cases. Respiratory viruses are the most triggering cause. Aim: To assess the role of viral infections, especially COVID-19, in the pathogenesis of asthma initiation and exacerbations. Method: Electronic search was done for the manuscripts focusing on asthma as a risk factor for complications after COVID-19 infection. The outcomes were titles, materials, methods and classified studies related or not related to the review study. Three hundred publications were identified and only ten studies were selected for analysis. Seven studies were review, one retrospective, one longitudin
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