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5 ta ish

Ish: Toward functionalization of ZnO nanotubes and monolayers with 5-aminolevulinic acid drugs as possible nanocarriers for drug delivery: a DFT based molecular dynamic simulation

  1. Surface interaction and inhibition mechanism prediction of Aciclovir molecule on Fe (110) using computational model based on DFT, RDF and MD simulation

    Valentine Chikaodili Anadebe, F. E. Abeng, Abhinay Thakur +4

    MaqolaMetal-Organic Frameworks: Synthesis and ApplicationsComputational and Theoretical Chemistry202412 iqtibos
    ABI

  2. Designing a graphene nanoflake for the adsorption of pyrazinamide antimicrobial drug to be used as a potential delivery platform based on DFT assessments

    Chou‐Yi Hsu, Hadil Faris Alotaibi, Shahad Mohammed Dhiaa Younis +4

    MaqolaGraphene and Nanomaterials ApplicationsMicrochemical Journal20251 iqtibos
    ABI

  3. A comparative DFT study of the delivery performance of Au cluster decorated MoSe2 and WSe2 nanosheets for hydroxyurea and nitrosourea anticancer drugs

    Farag M.A. Altalbawy, Munthar Kadhim Abosaoda, Suranjana V. Mayani‎ +7

    Maqola2D Materials and ApplicationsMaterials Chemistry and Physics20251 iqtibos
    ABI

  4. Drug delivery mechanism of isoniazid drug on Tetragonal aluminum nitride by DFT study

    Heba Nawfal Al Araji, Ehab Yassen Theab, Shirin Shomurotova +7

    MaqolaNonlinear Optical Materials ResearchJournal of Molecular Graphics and Modelling20251 iqtibos
    ABI

  5. Identification of Phytochemicals as Promising GSK-3β Inhibitors for Cancer Therapeutic Potential Through Virtual Screening, Molecular Docking, MD Simulation and MM-PBSA Calculation

    Mohamed J. Saadh, Wael Sheet Hussein, Karar H. Alfarttoosi +10

    MaqolaComputational Drug Discovery MethodsJournal of Computational Biophysics and Chemistry20250 iqtibos
    ABI