Novel uranyl(vi) complexes incorporating propylene-bridged salen-type N2O2-ligands: a structural and computational approach

2015 ◽  
Vol 44 (2) ◽  
pp. 568-577 ◽  
Author(s):  
Mohammad Azam ◽  
Saud I. Al-Resayes ◽  
Gunasekaran Velmurugan ◽  
Ponnambalam Venuvanalingam ◽  
Jörg Wagler ◽  
...  
Keyword(s):  
Computational Study ◽  
Uranyl Complex ◽  
Computational Approach ◽  
Orbital Character

Synthesis of uranyl complex, [UO2L(CH3OH)] showing distorted pentagonal bipyramidal geometry and derived from a tetradentate dianionic ligand is reported. The computational study of the reported complex shows that its LUMO is featured with uranium f orbital character.

The Aerodynamics of Trailing-Edge-Cooled Transonic Turbine Blades: Part 2 — Theoretical and Computational Approach

1997 ◽  
Author(s):  
Mathias Deckers ◽  
John D. Denton
Keyword(s):  
Transonic Flow ◽  
Theoretical Study ◽  
Computational Study ◽  
Control Volume ◽  
Turbine Blades ◽  
Computational Approach ◽  
Trailing Edge ◽  
Time Marching ◽  
Transonic Turbine ◽  
Volume Method

A theoretical and computational study into the aerodynamics of trailing-edge-cooled transonic turbine blades is described in this part of the paper. The theoretical study shows that, for unstaggered blades with coolant ejection, the base pressure and overall loss can be determined exactly by a simple control volume analysis. This theory suggests that a thick, cooled trailing edge with a wide slot can be more efficient than a thin, solid trailing edge. An existing time-marching finite volume method is adapted to calculate the transonic flow with trailing edge coolant ejection on a structured, quasi-orthogonal mesh. Good overall agreement between the present method, inviscid and viscous, and experimental evidence is obtained.

A Computational Study on the Influence of Surface Roughness Lay Directionality on Micropitting of Lubricated Point Contacts

2015 ◽  
Vol 137 (2) ◽  
Author(s):  
Sheng Li
Keyword(s):  
Surface Stress ◽  
Crack Formation ◽  
Computational Study ◽  
Rolling Direction ◽  
Computational Approach ◽  
Point Contacts ◽  
Stress Concentrations ◽  
Near Surface ◽  
Area Percentage ◽  
Fatigue Criterion

This study focuses on the influence of roughness lay directionality on micropit crack formation, using a computational approach. A mixed lubrication model is implemented to find the surface tractions, which are used in a stress model to compute the near surface stress concentrations. With the stress amplitudes and means determined, the crack formation lives are assessed according to a fatigue criterion. It is found when the roughness lays of the two surface are parallel to the rolling direction and are out-of-phase, the resulted micropitting area percentage is minimum. The most severe micropitting activity is observed on the surface whose roughness lay is parallel to the rolling direction, while the roughness lay of its counterpart is normal to the rolling direction.

scholarly journals Can the Outputs of LGN Y-Cells Support Emotion Recognition? A Computational Study

2015 ◽  
Vol 2015 ◽  
pp. 1-9 ◽  
Author(s):  
Andrea De Cesarei ◽  
Maurizio Codispoti
Keyword(s):  
Facial Expression ◽  
Superior Colliculus ◽  
Emotion Recognition ◽  
Emotional Response ◽  
Computational Study ◽  
Visual Representation ◽  
Computational Approach ◽  
Emotional Facial Expression ◽  
Y Cells ◽  
Subcortical Pathway

It has been suggested that emotional visual input is processed along both a slower cortical pathway and a faster subcortical pathway which comprises the lateral geniculate nucleus (LGN), the superior colliculus, the pulvinar, and finally the amygdala. However, anatomical as well as functional evidence concerning the subcortical route is lacking. Here, we adopt a computational approach in order to investigate whether the visual representation that is achieved in the LGN may support emotion recognition and emotional response along the subcortical route. In four experiments, we show that the outputs of LGN Y-cells support neither facial expression categorization nor the same/different expression matching by an artificial classificator. However, the same classificator is able to perform at an above chance level in a statistics-based categorization of scenes containing animals and scenes containing people and of light and dark patterns. It is concluded that the visual representation achieved in the LGN is insufficient to allow for the recognition of emotional facial expression.

scholarly journals Computational Study of Scorpion Venom (Lychas Mucronatus) Activity as Antimicrobial Peptides (AMPs) to the SARS-CoV-2 Main Protease for the Future Coronavirus Disease (COVID-19) Inhibitors

Molekul ◽  
2021 ◽  
Vol 16 (2) ◽  
pp. 125
Author(s):  
Taufik Muhammad Fakih
Keyword(s):  
Antimicrobial Peptides ◽  
Computational Study ◽  
Binding Free Energy ◽  
Scorpion Venom ◽  
Computational Approach ◽  
Free Energy Calculations ◽  
World Health ◽  
Peptide Docking ◽  
Main Protease ◽  
Molecular Stability

The 2019 coronavirus pandemic disease (COVID-19) is still declared a global pandemic by the World Health Organization (WHO). Therefore, an effort that is considered effective in finding therapeutic agents is needed to prevent the spread of COVID-19 infection. One of the steps that can be chosen is by utilizing antimicrobial peptides (AMPs) from animal venom by targeting the specific receptor of SARS-CoV-2, namely the main protease (Mpro). Through this research, a computational approach will be conducted to predict antiviral activity, including protein-peptide docking using PatchDock algorithm, to identify, evaluate, and explore the affinity and molecular interactions of four types of antimicrobial peptides (AMPs), such as Mucroporin, Mucroporin-M1, Mucroporin-S1, and Mucroporin-S2 derived from scorpion venom (Lychas mucronatus) against main protease (Mpro) SARS-CoV-2. These results were then confirmed using protein-peptide interaction dynamics simulations for 50 ns using Gromacs 2016 to observe the molecular stability to the binding site of SARS-CoV-2 Mpro. Based on protein-peptide docking simulations, it was proven that the Mucroporin S-1 peptides have a good affinity against the active site area of SARS-CoV-2 Mpro, with an ACE score of −779.56 kJ/mol. Interestingly, Mucroporin-S1 was able to maintain the stability of its interactions based on the results of RMSD, RMSF, and MM/PBSA binding free energy calculations. The results of the computational approach predict that the Mucroporin-S1 peptide is expected to be useful for further research in the development of new antiviral-based AMPs for the COVID-19 infectious disease. 

scholarly journals A ‘bottom up’, ab initio computational approach to understanding fundamental photophysical processes in nitrogen containing heterocycles, DNA bases and base pairs

2016 ◽  
Vol 18 (30) ◽  
pp. 20007-20027 ◽  
Author(s):  
Barbara Marchetti ◽  
Tolga N. V. Karsili ◽  
Michael N. R. Ashfold ◽  
Wolfgang Domcke
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Radiative Decay ◽  
Computational Study ◽  
Computational Approach ◽  
Dna Bases ◽  
Base Pairs ◽  
Bottom Up ◽  
Photophysical Processes ◽  
Uv Excitation

A systematic computational study of non-radiative decay pathways following UV excitation of selected heterocycles, DNA bases, nucleosides and base-pairs in the gas phase.

Experimental and Computational Study of a Tetraazamacrocycle Bis(aryloxide) Uranyl Complex and of the Analogues {E═U═NR}2+ (E = O and NR)

2021 ◽  
Author(s):  
Leonor Maria ◽  
Nuno A. G. Bandeira ◽  
Joaquim Marçalo ◽  
Isabel C. Santos ◽  
Ana S. D. Ferreira ◽  
...  
Keyword(s):  
Computational Study ◽  
Uranyl Complex

Application of Modified Bloch Waves to Image Analysis of Extended Linear Defects

1974 ◽  
Vol 32 ◽  
pp. 402-403
Author(s):  
S. Nakahara ◽  
D. M. Maher
Keyword(s):  
Image Analysis ◽  
Computational Approach ◽  
Dislocation Loops ◽  
Plane Wave Expansion ◽  
Dynamical Equations ◽  
Bloch Waves ◽  
Linear Defects ◽  
Imperfect Crystal ◽  
Localized Defects ◽  
Defective Crystals

Since Head first demonstrated the advantages of computer displayed theoretical intensities from defective crystals, computer display techniques have become important in image analysis. However the computational methods employed resort largely to numerical integration of the dynamical equations of electron diffraction. As a consequence, the interpretation of the results in terms of the defect displacement field and diffracting variables is difficult to follow in detail. In contrast to this type of computational approach which is based on a plane-wave expansion of the excited waves within the crystal (i.e. Darwin representation ), Wilkens assumed scattering of modified Bloch waves by an imperfect crystal. For localized defects, the wave amplitudes can be described analytically and this formulation has been used successfully to predict the black-white symmetry of images arising from small dislocation loops.

Steroid metabolomics: a rapid computational approach for accurate differentiation of inborn disorders of steroidogenesis

2019 ◽  
Author(s):  
Elizabeth S Baranowski ◽  
Sreejita Ghosh ◽  
Cedric HL Shackleton ◽  
Angela E Taylor ◽  
Beverly A Hughes ◽  
...  
Keyword(s):  
Computational Approach
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