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  1. No Access

    Article

    Exploiting σ-hole interaction to design small uncharged ligand molecules to stabilize G-quadruplex-DNA: a computational study

    Small neutral seleno molecules were designed to stabilize G-quadruplex-DNA to accelerate the death of cancer cells. A new approach was considered in this study to design new ligands to stabilize G-quadruplex-D...

    Mrinal Kanti Si, Anusuya Saha, Bishwajit Ganguly in Journal of Molecular Modeling (2020)

  2. No Access

    Article

    Probing the selective separation of potassium ion from sodium ion with cyclopentadienyl anion as receptor: a computational study

    A systematic computational study has been carried out using post-Hartree-Fock and density functional theory methods on half sandwich (M-Cp), sandwich (Cp-M-Cp), inversed sandwich (M-Cp-M), and multi-decker cha...

    Mittal L. Desai, Mrinal Kanti Si, Rabindranath Lo… in Journal of Molecular Modeling (2015)