Personal Information

  • Position : Associate Professor
  • Department : Chemistry
  • Specification :
  • Work Phone : 2403666/057
  • Email : abonga@mans.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. QM/MM investigation to identify the hallmarks of superior PET biodegradation activity of PETase over cutinase
  4. Acceptor influence on thiolate sensing by hemicyanine dyes
  5. The metal dependence of single-metal mediated phosphodiester bond cleavage: a QM/MM study of a multifaceted human enzyme
  6. Enzymatic Post-Transfer Editing Mechanism of E. coli Threonyl-tRNA Synthetase (ThrRS): A Molecular Dynamics (MD) and Quantum Mechanics/Molecular�…
  7. Roles of the active site zn (II) and residues in substrate discrimination by Threonyl-tRNA synthetase: an MD and QM/MM Investigation
  8. Unraveling the Critical Role Played by Ado762′OH in the Post-Transfer Editing by Archaeal Threonyl-tRNA Synthetase
  9. A water-mediated and substrate-assisted aminoacylation mechanism in the discriminating aminoacyl-tRNA synthetase GlnRS and non-discriminating GluRS
  10. Quantum chemical studies and atomistic simulations of some inhibitors for the corrosion of al surface
  11. An assessment to evaluate the validity of different methods for the description of some corrosion inhibitors
  12. Novel fluorescent sensor based on triazole-pyridine derivative for selective detection of mercury (II) ions in different real water samples: Experimental and DFT calculations
  13. Substrate-assisted and enzymatic pretransfer editing of nonstandard amino acids by methionyl-tRNA synthetase
  14. Mechanistic insights into the chemistry of compound I formation in heme peroxidases: quantum chemical investigations of cytochrome c peroxidase
  15. Experimental and computational studies of silver (I) dibenzoylmethane-based complexes, interaction with DNA/RNA/BSA biomolecules, and in vitro cytotoxic activity
  16. 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�…
  17. Development of efficient fluorescent sensor for the detection of hazard aromatic nitro compounds via N-(1-naphthyl) ethylenediamine: experimental and DFT studies
  18. Comparative QM/MM study on the inhibition mechanism of β-Hydroxynorvaline to Threonyl-tRNA synthetase
  19. Exploring the structure function relationship of heme peroxidases: Molecular dynamics study on cytochrome c peroxidase variants
  20. Palladium (ii), platinum (ii), and silver (i) complexes with 3-acetylcoumarin benzoylhydrazone Schiff base: Synthesis, characterization, biomolecular interactions, cytotoxic�…
  21. Insights from molecular dynamics on substrate binding and effects of active site mutations in Δ1-pyrroline-5-carboxylate dehydrogenase
  22. Uncovering an effecient binary system as a chemosensor for visual and fluorescence detection of chromium (VI) in water samples
  23. Establishing a substrate-assisted mechanism for the pre-transfer editing in SerRS and IleRS: A QM/QM investigation
  24. Luminescent and time-resolved determination of gemifloxacin mesylate in pharmaceutical formulations and spiked blood plasma samples using a lanthanide complex as a probe
  25. Optimization of Photocatalytic Degradation of Rhodamine B and Indigo Carmine Dyes Using Eco‐Friendly Kaolinite‐Silver Oxide Quantum Dots Nanocomposite Under Sunlight Irradiation
  26. Silver nanoparticles immobilized on crosslinked vinyl polymer for catalytic reduction of nitrophenol: experimental and computational studies
  27. Efficient photo-assisted degradation of wastewater dyes using CdS nanoparticles confined in porous G-C3N4/SiO2 composites
  28. Synthesis and characterization of novel Ru (III) complexes of 2‐aminopyrazine: Interaction with biomolecules, antineoplastic activity, and computational investigation
  29. Eco-friendly one-step production of a highly sensitive fluorescent sensor for iron (III) detection in aqueous solutions: Experimental and DFT insights
  30. Enhanced glutathione sensing in clinical samples with Bovine Serum Albumin-stabilized copper nanoclusters: A novel fluorescent probe
  31. Revealing the impact of active site residues in modeling the inhibition mechanism of SARS-Cov-2 main protease by GC373
  32. Screening a library of potential competitive inhibitors against bacterial threonyl-tRNA synthetase: DFT calculations
  33. QM/MM investigation of the discriminatory pre-transfer editing mechanism operated by Lysyl-tRNA synthetase
  34. Computational Insights into the High-Fidelity Catalysis of Aminoacyl-tRNA Synthetases
  35. Insights From Molecular Dynamics on Substrate Binding and Effects of Active Site Mutations in∆ 1-Pyrroline-5-Carboxylate Dehydrogenase
  36. The Catalytic Mechanism of Activation by Glutamyl-tRNA Synthetase; A QM-Cluster Study.