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. Roles of the active site Zn (II) and residues in substrate discrimination by threonyl-tRNA synthetase: an MD and QM/MM investigation
  6. Quantum chemical studies and atomistic simulations of some inhibitors for the corrosion of al surface
  7. Enzymatic Post-Transfer Editing Mechanism of E. coli Threonyl-tRNA Synthetase (ThrRS): A Molecular Dynamics (MD) and Quantum Mechanics/Molecular�…
  8. A water-mediated and substrate-assisted aminoacylation mechanism in the discriminating aminoacyl-tRNA synthetase GlnRS and non-discriminating GluRS
  9. Substrate-assisted and enzymatic pretransfer editing of nonstandard amino acids by methionyl-tRNA synthetase
  10. An assessment to evaluate the validity of different methods for the description of some corrosion inhibitors
  11. Unraveling the Critical Role Played by Ado762′OH in the Post-Transfer Editing by Archaeal Threonyl-tRNA Synthetase
  12. The metal dependence of single-metal mediated phosphodiester bond cleavage: a QM/MM study of a multifaceted human enzyme
  13. Experimental and computational studies of silver (I) dibenzoylmethane-based complexes, interaction with DNA/RNA/BSA biomolecules, and in vitro cytotoxic activity
  14. 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�…
  15. Comparative QM/MM study on the inhibition mechanism of β-Hydroxynorvaline to Threonyl-tRNA synthetase
  16. Novel fluorescent sensor based on triazole-pyridine derivative for selective detection of mercury (II) ions in different real water samples: Experimental and DFT calculations
  17. Mechanistic insights into the chemistry of compound I formation in heme peroxidases: quantum chemical investigations of cytochrome c peroxidase
  18. Development of efficient fluorescent sensor for the detection of hazard aromatic nitro compounds via N-(1-naphthyl) ethylenediamine: Experimental and DFT studies
  19. Exploring the structure function relationship of heme peroxidases: Molecular dynamics study on cytochrome c peroxidase variants
  20. Insights from molecular dynamics on substrate binding and effects of active site mutations in Δ1-pyrroline-5-carboxylate dehydrogenase
  21. Establishing a substrate-assisted mechanism for the pre-transfer editing in SerRS and IleRS: A QM/QM investigation
  22. Palladium (ii), platinum (ii), and silver (i) complexes with 3-acetylcoumarin benzoylhydrazone Schiff base: Synthesis, characterization, biomolecular interactions, cytotoxic�…
  23. Efficient photo-assisted degradation of wastewater dyes using CdS nanoparticles confined in porous G-C3N4/SiO2 composites
  24. Synthesis and characterization of novel Ru (III) complexes of 2‐aminopyrazine: Interaction with biomolecules, antineoplastic activity, and computational investigation
  25. Uncovering an effecient binary system as a chemosensor for visual and fluorescence detection of chromium (VI) in water samples
  26. Silver Nanoparticles Immobilized on Crosslinked Vinyl Polymer for Catalytic Reduction of Nitrophenol: Experimental and Computational Studies
  27. QM/MM investigation of the discriminatory pre-transfer editing mechanism operated by Lysyl-tRNA synthetase
  28. Optimization of Photocatalytic Degradation of Rhodamine B and Indigo Carmine Dyes Using Eco‐Friendly Kaolinite‐Silver Oxide Quantum Dots Nanocomposite Under Sunlight Irradiation
  29. Luminescent and time-resolved determination of gemifloxacin mesylate in pharmaceutical formulations and spiked blood plasma samples using a lanthanide complex as a probe
  30. Screening a library of potential competitive inhibitors against bacterial threonyl-tRNA synthetase: DFT calculations
  31. Computational Insights into the High-Fidelity Catalysis of Aminoacyl-tRNA Synthetases
  32. Insights from molecular dynamics on substrate binding and effects of active site mutations in-pyrroline-5-carboxylate dehydrogenase
  33. The Catalytic Mechanism of Activation by Glutamyl-tRNA Synthetase; A QM-Cluster Study.