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Article
Molecular docking and molecular dynamics studies of anti-allergic medicines as inhibitors against COVID-19
The 2019-nCoV virus is a human-infectious coronavirus (CoV). The healthcare workers fighting this outbreak on the front lines have few treatment options available. The main warning symptoms of COVID-19, the di...
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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...
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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...