Browsing by Title
Now showing items 5446-5465 of 48284
-
Computational density functional theory study on the selective conversion of CO2 to formate on homogeneously and heterogeneously mixed CuFeO2 and CuO surfaces
( Elsevier B.V. , 2019 , Article)This study examines the reaction pathways for the selective conversion of CO2 to formate on the surface of mixed CuFeO2 and CuO (CFO) by employing density functional theory (DFT) calculation of the reaction energy and ... -
Computational exploration of the effect of molecular medium on the tautomerization of azo prodrug of 5-aminosalicylic acid
( Elsevier Inc. , 2019 , Article)The characterization of potential tautomerization of pharmaceutical materials has significant importance. Sulfasalazine (SSZ) is a prodrug that bears 5-aminosalicylic acid and pyridylamino-sulfonyl-phenyl moieties bridged ... -
Computational fluid dynamics simulation of an Inert Particles Spouted Bed Reactor (IPSBR) system
( De Gruyter Open Ltd , 2020 , Article)A novel system for contacting gases and liquids, suitable for many applications involving gas-liquid contact such as CO2 capture and brine desalination, has been simulated and experimentally validated. The system comprises ... -
Computational insights into the photocyclization of diclofenac in solution: Effects of halogen and hydrogen bonding
( Royal Society of Chemistry , 2016 , Article)The effects of noncovalent interactions, namely halogen and hydrogen bonding, on the photochemical conversion of the photosensitizing drug diclofenac (DCF) in solution were investigated computationally. Both explicit and ... -
Computational insights of K1444N substitution in GAP-related domain of NF1 gene associated with neurofibromatosis type 1 disease: a molecular modeling and dynamics approach
( Springer New York LLC , 2018 , Article)The NF1 gene encodes for neurofibromin protein, which is ubiquitously expressed, but most highly in the central nervous system. Non-synonymous SNPs (nsSNPs) in the NF1 gene were found to be associated with Neurofibromatosis ... -
Computational Insights on the Electrocatalytic Behavior of [Cp*Rh] Molecular Catalysts Immobilized on Graphene for Heterogeneous Hydrogen Evolution Reaction
( Springer Nature , 2020 , Article)The heterogeneous metal-based molecular electrocatalyst can typically exhibit attractive features compared to its homogeneous analogue including recoverability and durability. As such, it is necessary to evaluate the ... -
Computational investigation of mechanistic insights of Aβ42 interactions against extracellular domain of nAChRα7 in Alzheimer's disease
( Taylor and Francis Ltd , 2019 , Article)Aim: Amyloid beta (Aβ) 1-42, which is a basic constituent of amyloid plaques, binds with extracellular transmembrane receptor nicotine acetylcholine receptor α7 (nAChRα7) in Alzheimer’s disease. Materials and Methods: ... -
Computational Investigation of the Effect of Wall Thickness on Rupture Risk in Abdominal Aortic Aneurysms
( JAFM , 2020 , Article)Cardiovascular disorders are among the most important causes of sudden death and adult disability worldwide. Abdominal aortic aneurysm (AAA) is a critical clinical condition where the aorta dilates beyond 50% of its normal ... -
Computational investigation of wall shear stress patterns on calcified aortic valve leaflets
( Qatar University Press , 2020 , Poster)Background: Aortic valve diseases affect about 25% of the population over 65 years of age. Aortic valve separates the left ventricle from the aorta, and consists of three half-moon shaped leaflets. The leaflets are highly ... -
A computational method to characterize the missense mutations in the catalytic domain of GAA protein causing Pompe disease.
( Wiley , 2019 , Article)Pompe disease is an autosomal recessive lysosomal storage disease caused by acid α-glucosidase (GAA) deficiency, resulting in intralysosomal accumulation of glycogen, including cardiac, skeletal, and smooth muscle cells. ... -
Computational model to analyze and characterize the functional mutations of NOD2 protein causing inflammatory disorder - Blau syndrome.
( Elsevier , 2020 , Article)Blau syndrome (BS), which affects the eyes, skin, and joints, is an autosomal dominant genetic inflammatory disorder. BS is caused by mutations in the NOD2 gene. However, there are no direct treatments, and treatment with ... -
A computational model to predict the structural and functional consequences of missense mutations in O6-methylguanine DNA methyltransferase
( Elsevier , 2019 , Article)DNA repair mechanism is a process through which the cell repairs its damaged DNA. Although there are several mechanisms involved in the DNA repair mechanisms, the direct reversal method is the simplest and does not require ... -
Computational modeling and forensic analysis for terrorist airplane bombing: A case study
( Elsevier Ltd , 2019 , Article)The bombing of airliners has been a tactic used by terrorists during the past 40 years. Its prevention is a major priority by homeland security officials on a worldwide basis. In efforts to aid in the investigation of such ... -
Computational Modeling of Blood Flow Hemodynamics for Biomechanical Investigation of Cardiac Development and Disease.
( MDPI , 2021 , Article)The heart is the first functional organ in a developing embryo. Cardiac development continues throughout developmental stages while the heart goes through a serious of drastic morphological changes. Previous animal experiments ... -
Computational modeling of motile cilia generated cerebral flow dynamics in zebrafish embryo
( Qatar University Press , 2020 , Poster)Background: Motile cilia are hair-like microscopic structures which move the fluids along the epithelial surfaces. Cilia cover a wide range of regions in the nervous system, such as the nasal cavity, spinal cord central ... -
Computational Modeling of Motile Cilia-Driven Cerebrospinal Flow in the Brain Ventricles of Zebrafish Embryo.
( MDPI , 2022 , Article)Motile cilia are hair-like microscopic structures which generate directional flow to provide fluid transport in various biological processes. Ciliary beating is one of the sources of cerebrospinal flow (CSF) in brain ... -
Computational modelling approaches as a potential platform to understand the molecular genetics association between Parkinson's and Gaucher diseases.
( Springer , 2018 , Article)Gaucher's disease (GD) is a genetic disorder in which glucocerebroside accumulates in cells and specific organs. It is broadly classified into type I, type II and type III. Patients with GD are at high risk of Parkinson's ... -
Computational molecular perspectives on the interaction of propranolol with ?-cyclodextrin in solution: Towards the drug-receptor mechanism of interaction
( Elsevier B.V. , 2017 , Article)Elucidating the mechanism of interaction between a drug molecule and its corresponding receptors is of great importance. It had been demonstrated that Propranolol as a β-blocker interacts with β-adrenoreceptors through ... -
A computational overview on phylogenetic characterization, pathogenic mutations, and drug targets for Ebola virus disease
( Elsevier , 2021 , Article)The World Health Organization declared Ebola virus disease(EVD) as the major outbreak in the 20th century. EVD was firstidentified in 1976 in South Sudan and the Democratic Republicof the Congo. EVD was transmitted from ... -
Computational screening of known broad-spectrum antiviral small organic molecules for potential influenza HA stem inhibitors.
( Public Library of Science , 2018 , Article)With the emergence of new influenza virus strains that are resistant to current inhibitors such as oseltamivir (anti-neuraminidase (NA)) and amantadine (anti-M2 proton channel), influenza A viruses continue to be a serious ...