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. Quantum chemical studies and atomistic simulations of some inhibitors for the corrosion of al surface
  9. Unraveling the Critical Role Played by Ado762′OH in the Post-Transfer Editing by Archaeal Threonyl-tRNA Synthetase
  10. A water-mediated and substrate-assisted aminoacylation mechanism in the discriminating aminoacyl-tRNA synthetase GlnRS and non-discriminating GluRS
  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. Mechanistic insights into the chemistry of compound I formation in heme peroxidases: quantum chemical investigations of cytochrome c peroxidase
  14. Substrate-assisted and enzymatic pretransfer editing of nonstandard amino acids by methionyl-tRNA synthetase
  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. Optimization of Photocatalytic Degradation of Rhodamine B and Indigo Carmine Dyes Using Eco‐Friendly Kaolinite‐Silver Oxide Quantum Dots Nanocomposite Under Sunlight Irradiation
  22. Efficient photo-assisted degradation of wastewater dyes using CdS nanoparticles confined in porous G-C3N4/SiO2 composites
  23. Insights from molecular dynamics on substrate binding and effects of active site mutations in Δ1-pyrroline-5-carboxylate dehydrogenase
  24. Silver nanoparticles immobilized on crosslinked vinyl polymer for catalytic reduction of nitrophenol: experimental and computational studies
  25. Uncovering an effecient binary system as a chemosensor for visual and fluorescence detection of chromium (VI) in water samples
  26. Establishing a substrate-assisted mechanism for the pre-transfer editing in SerRS and IleRS: A QM/QM investigation
  27. Luminescent and time-resolved determination of gemifloxacin mesylate in pharmaceutical formulations and spiked blood plasma samples using a lanthanide complex as a probe
  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. QM/MM investigation of the discriminatory pre-transfer editing mechanism operated by Lysyl-tRNA synthetase
  31. Enhanced glutathione sensing in clinical samples with Bovine Serum Albumin-stabilized copper nanoclusters: A novel fluorescent probe
  32. Revealing the impact of active site residues in modeling the inhibition mechanism of SARS-Cov-2 main protease by GC373
  33. Screening a library of potential competitive inhibitors against bacterial threonyl-tRNA synthetase: DFT calculations
  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.