Browsing by Title
Now showing items 5703-5722 of 51066
-
Computational Analysis of Wall Shear Stress Patterns on Calcified and Bicuspid Aortic Valves : Focus on Radial and Coaptation Patterns
( MDPI , 2021 , Article)Calcification and bicuspid valve formation are important aortic valve disorders that disturb the hemodynamics and the valve function. The detailed analysis of aortic valve hemodynamics would lead to a better understanding ... -
Computational Analysis Reveals Distinctive Interaction of miRNAs with Target Genes in the Pathogenesis of Chronic Kidney Disease
( MDPI , 2023 , Article)The regulation of genes is crucial for maintaining a healthy intracellular environment, and any dysregulation of gene expression leads to several pathological complications. It is known that many diseases, including kidney ... -
Computational and modeling approaches to understand the impact of the Fabry's disease causing mutation (D92Y) on the interaction with pharmacological chaperone 1-deoxygalactonojirimycin (DGJ).
( Elsevier , 2019 , Book chapter)Fabry's disease (FD) is the second most commonly occurring lysosomal storage disorders (LSDs). The mutations in α-galactosidase A (GLA) protein were widely found to be causative for the Fabry's disease. These mutations ... -
Computational applications using data driven modeling in process Systems: A review
( Elsevier Ltd , 2023 , Other)Modeling and optimization of various processes enable more efficient operations and better planning activities for new process developments. With recent advances in computing power, data driven models, such as Machine ... -
A computational approach for investigating the mutational landscape of RAC-alpha serine/threonine-protein kinase (AKT1) and screening inhibitors against the oncogenic E17K mutation causing breast cancer.
( Elsevier , 2019 , Article)Breast cancer (BC) is the most commonly diagnosed cancer among females worldwide, and among the BC-associated mutations in various proteins, mutations in the RAC-alpha serine/threonine-protein kinase (AKT1) remain the most ... -
Computational approach to unravel the impact of missense mutations of proteins (D2HGDH and IDH2) causing D-2-hydroxyglutaric aciduria 2.
( Springer US , 2018 , Article)The 2-hydroxyglutaric aciduria (2-HGA) is a rare neurometabolic disorder that leads to the development of brain damage. It is classified into three categories: D-2-HGA, L-2-HGA, and combined D,L-2-HGA. The D-2-HGA includes ... -
Computational Aspects of Ideal (t, n)-Threshold Scheme of Chen, Laing, and Martin
( Springer , 2018 , Conference Paper)In CANS 2016, Chen, Laing, and Martin proposed an ideal (t, n)-threshold secret sharing scheme (the CLM scheme) based on random linear code. However, in this paper we show that this scheme is essentially same as the one ... -
Computational Calculation of Midpoint Potential of Quinones in the A1 Binding Site of the Photosystem I
( Hamad bin Khalifa University Press (HBKU Press) , 2016 , Conference Paper)Quinones are oxidants; colorants; electrophiles and involved in the electron transfer process of important biological functions such as photosynthesis, respiration, phosphorylation etc. In earth, photosynthesis is the main ... -
Computational characterization of nitrogen-doped carbon nanotube functionalized by Fe adatom and Fe substituent for oxygen reduction reaction
( Elsevier B.V. , 2019 , Article)Herein we investigated how Fe-coordinated, N-doped carbon nanotubes (CNT) enhance oxygen reduction reaction (ORR) activity by comparatively studying CNT with different pyridinic and graphitic nitrogen ratios, “Fe-CNT-PA” ... -
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 design of anti-cancer peptides tailored to target specific tumor markers
( Springer Nature , 2024 , Article)Anti-cancer peptides (ACPs) are short peptides known for their ability to inhibit tumor cell proliferation, migration, and the formation of tumor blood vessels. In this study, we designed ACPs to target receptors often ... -
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. ...