Personal Information

  • Position : Associate Professor
  • Department : Chemistry
  • Specification :
  • Work Phone : 2403666/057
  • Email : mohamed-aboelnga@du.edu.eg

E-Courses

Researches

  • 1 - Research Title:
  • An assessment to evaluate the validity of different methods for the description of some corrosion inhibitors
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  1. Computational simulation of the molecular structure of some triazoles as inhibitors for the corrosion of metal surface
  2. Unveiling a single-metal-mediated phosphodiester bond cleavage mechanism for nucleic acids: a multiscale computational investigation of a human DNA repair enzyme
  3. Novel fluorescent sensor based on triazole-pyridine derivative for selective detection of mercury (II) ions in different real water samples: Experimental and DFT calculations
  4. Optimization of photocatalytic degradation of Rhodamine B and Indigo Carmine dyes using Eco‐Friendly Kaolinite‐Silver oxide quantum Dots nanocomposite under sunlight irradiation
  5. QM/MM investigation to identify the hallmarks of superior PET biodegradation activity of PETase over cutinase
  6. Experimental and computational studies of silver (I) dibenzoylmethane-based complexes, interaction with DNA/RNA/BSA biomolecules, and in vitro cytotoxic activity
  7. Development of efficient fluorescent sensor for the detection of hazard aromatic nitro compounds via N-(1-naphthyl) ethylenediamine: experimental and DFT studies
  8. Palladium (ii), platinum (ii), and silver (i) complexes with 3-acetylcoumarin benzoylhydrazone Schiff base: Synthesis, characterization, biomolecular interactions, cytotoxic�…
  9. Unraveling the Critical Role Played by Ado762′OH in the Post-Transfer Editing by Archaeal Threonyl-tRNA Synthetase
  10. The metal dependence of single-metal mediated phosphodiester bond cleavage: a QM/MM study of a multifaceted human enzyme
  11. Acceptor influence on thiolate sensing by hemicyanine dyes
  12. Enzymatic Post-Transfer Editing Mechanism of E. coli Threonyl-tRNA Synthetase (ThrRS): A Molecular Dynamics (MD) and Quantum Mechanics/Molecular�…
  13. A water-mediated and substrate-assisted aminoacylation mechanism in the discriminating aminoacyl-tRNA synthetase GlnRS and non-discriminating GluRS
  14. Mechanistic insights into the chemistry of compound I formation in heme peroxidases: quantum chemical investigations of cytochrome c peroxidase
  15. Roles of the active site zn (II) and residues in substrate discrimination by Threonyl-tRNA synthetase: an MD and QM/MM Investigation
  16. Uncovering an effecient binary system as a chemosensor for visual and fluorescence detection of chromium (VI) in water samples
  17. Silver nanoparticles immobilized on crosslinked vinyl polymer for catalytic reduction of nitrophenol: experimental and computational studies
  18. Quantum chemical studies and atomistic simulations of some inhibitors for the corrosion of al surface
  19. An assessment to evaluate the validity of different methods for the description of some corrosion inhibitors
  20. The Impact of DFT functional, cluster model size, and implicit solvation on the structural description of single-metal-mediated DNA phosphodiester bond cleavage: the case study�…
  21. Substrate-assisted and enzymatic pretransfer editing of nonstandard amino acids by methionyl-tRNA synthetase
  22. Enhanced glutathione sensing in clinical samples with Bovine Serum Albumin-stabilized copper nanoclusters: A novel fluorescent probe
  23. Exploring the structure function relationship of heme peroxidases: Molecular dynamics study on cytochrome c peroxidase variants
  24. Synthesis and characterization of novel Ru (III) complexes of 2‐aminopyrazine: Interaction with biomolecules, antineoplastic activity, and computational investigation
  25. Experimental and theoretical investigations of divinylbenzene-based polymer as an efficient adsorbent for brilliant green dye removal
  26. Comparative QM/MM study on the inhibition mechanism of β-Hydroxynorvaline to Threonyl-tRNA synthetase
  27. Eco-friendly one-step production of a highly sensitive fluorescent sensor for iron (III) detection in aqueous solutions: Experimental and DFT insights
  28. Revealing an efficient copper oxide nanoparticle catalyst for the reduction of the hazardous nitrophenol: experimental and DFT studies
  29. Efficient photo-assisted degradation of wastewater dyes using CdS nanoparticles confined in porous G-C3N4/SiO2 composites
  30. Establishing a substrate-assisted mechanism for the pre-transfer editing in SerRS and IleRS: a QM/QM investigation
  31. Luminescent and time-resolved determination of gemifloxacin mesylate in pharmaceutical formulations and spiked blood plasma samples using a lanthanide complex as a probe
  32. Insights from molecular dynamics on substrate binding and effects of active site mutations in Δ1-pyrroline-5-carboxylate dehydrogenase
  33. Developing a novel Cu (II) complex: Crystal structure, cyclic voltammetry, biomolecular interactions, anticancer activity, and computational investigations
  34. Revealing the impact of active site residues in modeling the inhibition mechanism of SARS-CoV-2 main protease by GC373
  35. DFT investigation of dye adsorption on pristine and doped graphdiyne: toward efficient removal of disperse yellow 3 from wastewater
  36. Repurposing waste plastic into a sustainable adsorbent for removing synthetic dye: experimental, optimization and theoretical modeling
  37. Enhancement of commercial dye photocatalytic degradation through the use of silver-doped kaolinite-zinc oxide quantum dots
  38. K36-based inhibitor analogs as potential therapeutics against SARS-CoV-2 main protease (Mpro): a computational investigation
  39. QM/MM investigation of the discriminatory pre-transfer editing mechanism operated by Lysyl-tRNA synthetase
  40. Dehydroacetic acid benzoyl hydrazone complexes of Ni (II) and Pd (II): Synthesis, characterization, computational studies, biomolecular interaction, and dual anticancer�…
  41. Novel Quinoline Chemosensor with Dual-Mode Fluorescence and DFT-Backed Mechanism for Mercury (II) Sensing
  42. Electrochemical probing of guanine recognition using novel ruthenium (II) arene pyrazole complex: Synthesis, structural elucidation, and DFT-assisted characterization
  43. Turning Al9N9 Nanoring for Sensing and Removal of Chemical Warfare Agents via Copper Decoration: Insights from DFT Calculations
  44. Sustainable removal of brilliant green dye from aqueous media using a calcium alginate–polydopamine bio-composite: process optimization and adsorption mechanism
  45. Atomistic insights into MgO nanoring as an efficient drug sensor for amphetamine derivatives
  46. Screening a library of potential competitive inhibitors against bacterial threonyl-tRNA synthetase: DFT calculations
  47. Insights from molecular dynamics on substrate binding and effects of active site mutations in �” 1-pyrroline-5-carboxylate dehydrogenase
  48. Computational Insights into the High-Fidelity Catalysis of Aminoacyl-tRNA Synthetases
  49. Insights From Molecular Dynamics on Substrate Binding and Effects of Active Site Mutations in∆ 1-Pyrroline-5-Carboxylate Dehydrogenase