29 results on '"Kenouche, Samir"'
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2. The linear response function χ(r,r′): another perspective
3. Investigation of spirooxindole-pyrrolidine derivatives as acetylcholinesterase inhibitors using molecular docking/dynamics simulations, bioisosteric replacement, MEP, and ADME/Tox properties
4. Molecular docking/dynamics simulations, MEP analysis, bioisosteric replacement and ADME/T prediction for identification of dual targets inhibitors of Parkinson’s disease with novel scaffold
5. Aromaticity of six-membered nitro energetic compounds through molecular electrostatic potential, magnetic, electronic delocalization and reactivity-based indices
6. Investigation of [3H]diazepam derivatives as allosteric modulators of GABAA receptor α1β2γ2 subtypes: combination of molecular docking/dynamic simulations, pharmacokinetics/drug-likeness prediction, and QSAR analysis
7. The effect of [formula omitted] interactions on the sensitivity of C[sbnd]NO[formula omitted] trigger bonds in FOX-7: Approach based on the QTAIM/EDA-NOCV analysis
8. Theoretical investigation of the effect of [formula omitted] interactions on the sensitivity of energetic N-nitro compounds
9. Molecular docking/dynamic simulations, MEP, ADME-TOX-based analysis of xanthone derivatives as CHK1 inhibitors
10. A combined QTAIM/IRI topological analysis of the effect of axial/equatorial positions of NH2 and CN substituents in the [(PY5Me2)MoO]+ complex
11. The antioxidant capacity of myricetin. A molecular electrostatic potential analysis based on DFT calculations
12. K-means clustering analysis, ADME/pharmacokinetic prediction, MEP, and molecular docking studies of potential cytotoxic agents
13. The effect of {O,N}=X⋯M={Ti,Zr,Hf} interactions on the sensitivity of C NO2 trigger bonds in FOX-7: Approach based on the QTAIM/EDA-NOCV analysis
14. Combined Conceptual-DFT, Quantitative MEP Analysis, and Molecular Docking Study of Benzodiazepine Analogs
15. Synthesis of novel Bi0.5Na0.5Ti0.95 (Ni0.2Fe0.2Sb0.6)0.05O3 perovskite material used as a photocatalyst for methylene blue degradation under sunlight irradiation.
16. QSAR modeling, docking, ADME and reactivity of indazole derivatives as antagonizes of estrogen receptor alpha (ER-α) positive in breast cancer
17. Synthesis of novel Bi0.5Na0.5Ti0.95(Ni0.2Fe0.2Sb0.6)0.05O3perovskite material used as a photocatalyst for methylene blue degradation under sunlight irradiation
18. A computational study of potent series of selective estrogen receptor degraders for breast cancer therapy.
19. Theoretical investigation of the effect of O⋯M={Ti,Zr,Hf} interactions on the sensitivity of energetic N-nitro compounds
20. A computational study of potent series of selective estrogen receptor degraders for breast cancer therapy
21. Explaining the High Catalytic Activity in Bis(indenyl)methyl Zirconium Cation Using Combined EDA‐NOCV/QTAIM Approach
22. Investigation of [3H]diazepam derivatives as allosteric modulators of GABAA receptor α1β2γ2 subtypes: combination of molecular docking/dynamic simulations, pharmacokinetics/drug-likeness prediction, and QSAR analysis
23. Investigation of [3H]diazepam derivatives as allosteric modulators of GABAA receptor α1β2γ2 subtypes: combination of molecular docking/dynamic simulations, pharmacokinetics/drug-likeness prediction, and QSAR analysis
24. Explaining the High Catalytic Activity in Bis(indenyl)methyl Zirconium Cation Using Combined EDA‐NOCV/QTAIM Approach.
25. Predictive QSAR model and clustering analysis of some Benzothiazole derivatives as cytotoxic inhibitors
26. Evanescent Waves Nuclear Magnetic Resonance
27. Études expérimentales et modélisation de la dynamique de distribution des agents de contraste en imagerie RMN : applications à l'agronomie
28. Investigation on NMR Relaxivity of Nano-Sized Cyano-Bridged Coordination Polymers
29. Generating 3D volumetric meshes of internal and external fruit structure
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