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Full-Text Articles in Computational Chemistry
Functionalized 2d Hexaazatriphenylene As Hydrogen Storage Platform: A Dft-Guided Design Approach, Islam Gomaa
Functionalized 2d Hexaazatriphenylene As Hydrogen Storage Platform: A Dft-Guided Design Approach, Islam Gomaa
Nanotechnology Research Centre
No abstract provided.
First-Principles Modeling Of Nitazoxanide Analogues As Prospective Pfor-Targeted Antibacterials, Islam Gomaa
First-Principles Modeling Of Nitazoxanide Analogues As Prospective Pfor-Targeted Antibacterials, Islam Gomaa
Nanotechnology Research Centre
Pyruvate:ferredoxin oxidoreductase (PFOR) is a key Achilles’ heel in anaerobic pathogens. We integrate electronic-structure calculations (DFT), cheminformatic QSAR metrics, and residue-resolved docking to distill a concise “recognition code” and translate it into practical design rules. Using nitazoxanide (Nita; ΔG(bind) ≈ −10.0 kcal·mol−1) as a well-established reference, productive binding requires a conserved triad: a hydrogen-bond donor addressing Thr-997 and Cys-840, a π–π stack with Phe-869, and a recurrent π–σ contact to Thr-997 that orients the scaffold. Deacetylation to tizoxanide unmasks the phenolic donor and raises local electrophilicity, yet it also slightly loosens pocket packing (−9.6 kcal·mol−1). Strategic halogenation introduces a σ-hole …
Application Of Graphene/Nickel Oxide Composite As A Humidity Sensor, Islam Gomaa, Medhat A. Ibrahim, Hanan Elhaes
Application Of Graphene/Nickel Oxide Composite As A Humidity Sensor, Islam Gomaa, Medhat A. Ibrahim, Hanan Elhaes
Nanotechnology Research Centre
Molecular modeling analyses at Density functional theory DFT level was used to study the possible application of modified graphene (G) as gas sensor. A model molecules of graphene sheet was constructed then modified with nickel oxide NiO attached to graphene through covalent bonds forming G/NiO composite. DFT at B3LYP/6-31G(d,p) was utilized to investigate the physical properties of G; G/NiO; G/NiO/2H2O. Results show that interacting G/NiO composite with water molecules lowers the calculated energy of the formed structure reflecting the possibility of exposing G/NiO structure to humidity, since it forms more energetically stable composition that can be detected by a proper …
Semiempirical Molecular Modeling Analyses For Graphene/Nickel Oxide Nanocomposite, Islam Gomaa, Medhat A. Ibrahim, Hanan Elhaes
Semiempirical Molecular Modeling Analyses For Graphene/Nickel Oxide Nanocomposite, Islam Gomaa, Medhat A. Ibrahim, Hanan Elhaes
Nanotechnology Research Centre
Graphene metal oxide composite show applications in many areas according to their excellent electronic properties. Accordingly, graphene was subjected to interaction with NiO as adsorbing and a complex state. Semiempirical quantum mechanical calculations at PM6 was used to study the total energy, the final heat of formation, ionization energy, total dipole moment as well the charge distribution of the surface of graphene metal oxide composite. Calculated data indicated that graphene symmetry is changed into the C1 point group, forming stable composites with NiO that the complex composites were more stable compared with adsorb state composites. The change in the partial …