Personal Information

  • Position : Lecturer
  • 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. Acceptor influence on thiolate sensing by hemicyanine dyes
  4. A water-mediated and substrate-assisted aminoacylation mechanism in the discriminating aminoacyl-tRNA synthetase GlnRS and non-discriminating GluRS
  5. Quantum chemical studies and atomistic simulations of some inhibitors for the corrosion of al surface
  6. Substrate-assisted and enzymatic pretransfer editing of nonstandard amino acids by methionyl-tRNA synthetase
  7. Unraveling the Critical Role Played by Ado762′OH in the Post-Transfer Editing by Archaeal Threonyl-tRNA Synthetase
  8. Enzymatic Post-Transfer Editing Mechanism of E. coli Threonyl-tRNA Synthetase (ThrRS): A Molecular Dynamics (MD) and Quantum Mechanics/Molecular�…
  9. An assessment to evaluate the validity of different methods for the description of some corrosion inhibitors
  10. QM/MM investigation to identify the hallmarks of superior PET biodegradation activity of PETase over cutinase
  11. Roles of the active site Zn (II) and residues in substrate discrimination by threonyl-tRNA synthetase: an MD and QM/MM investigation
  12. The metal dependence of single-metal mediated phosphodiester bond cleavage: a QM/MM study of a multifaceted human enzyme
  13. 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�…
  14. Comparative QM/MM study on the inhibition mechanism of β-Hydroxynorvaline to Threonyl-tRNA synthetase
  15. Mechanistic insights into the chemistry of compound I formation in heme peroxidases: quantum chemical investigations of cytochrome c peroxidase
  16. Experimental and computational studies of silver (I) dibenzoylmethane-based complexes, interaction with DNA/RNA/BSA biomolecules, and in vitro cytotoxic activity
  17. Insights from molecular dynamics on substrate binding and effects of active site mutations in Δ1-pyrroline-5-carboxylate dehydrogenase
  18. Exploring the structure function relationship of heme peroxidases: Molecular dynamics study on cytochrome c peroxidase variants
  19. Establishing a substrate-assisted mechanism for the pre-transfer editing in SerRS and IleRS: A QM/QM investigation
  20. Development of efficient fluorescent sensor for the detection of hazard aromatic nitro compounds via N-(1-naphthyl) ethylenediamine: Experimental and DFT studies
  21. Novel fluorescent sensor based on triazole-pyridine derivative for selective detection of mercury (II) ions in different real water samples: Experimental and DFT calculations
  22. Synthesis and characterization of novel Ru (III) complexes of 2‐aminopyrazine: Interaction with biomolecules, antineoplastic activity, and computational investigation
  23. QM/MM investigation of the discriminatory pre-transfer editing mechanism operated by Lysyl-tRNA synthetase
  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. Efficient photo-assisted degradation of wastewater dyes using CdS nanoparticles confined in porous G-C3N4/SiO2 composites
  26. Screening a library of potential competitive inhibitors against bacterial threonyl-tRNA synthetase: DFT calculations
  27. Computational Insights into the High-Fidelity Catalysis of Aminoacyl-tRNA Synthetases
  28. Insights from molecular dynamics on substrate binding and effects of active site mutations in-pyrroline-5-carboxylate dehydrogenase
  29. The Catalytic Mechanism of Activation by Glutamyl-tRNA Synthetase; A QM-Cluster Study.