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    Luteolin: a blocker of SARS-CoV-2 cell entry based on relaxed complex scheme, molecular dynamics simulation, and metadynamics 

    Shadrack, Daniel; Deogratias, Geradius; Kiruri, Lucy; Onoka, Isaac; Vianney, John-Mary; Swai, Hulda; Nyandoro, Stephen (Springer Nature, 2021-07-08)
    Natural products have served human life as medications for centuries. During the outbreak of COVID-19, a number of naturally derived compounds and extracts have been tested or used as potential remedies against COVID-19. ...
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    Solvent effects on host-guest residence time and kinetics: further insights from metadynamics simulation of Toussaintine-A unbiding from chitosan nanoparticle 

    Shadrack, Daniel M.; Kiruri, Lucy W.; Swai, Hulda; Nyandoro, Stephen S. (Springer Nature Switzerland AG., 2021-04-14)
    Solvents play an important role in host-guest intermolecular interactions. The kinetics and residence time of Toussaintine-A (TouA) unbinding from chitosan was investigated by means of well-tempered metadynamics and ...
    Thumbnail

    Solvent effects on host-guest residence time and kinetics: further insights from metadynamics simulation of Toussaintine-A unbiding from chitosan nanoparticle 

    Shadrack, Daniel; Kiruri, Lucy; Swai, Hulda; Nyandoro, Stephen (Springer Nature, 2021-04-14)
    Solvents play an important role in host-guest intermolecular interactions. The kinetics and residence time of Toussaintine-A (TouA) unbinding from chitosan was investigated by means of well-tempered metadynamics and ...

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    Author
    Swai, Hulda (3)
    Kiruri, Lucy (2)Nyandoro, Stephen (2)Shadrack, Daniel (2)Deogratias, Geradius (1)Kiruri, Lucy W. (1)Nyandoro, Stephen S. (1)Onoka, Isaac (1)Shadrack, Daniel M. (1)Vianney, John-Mary (1)Subject
    Metadynamics (3)
    Toussaintine-A (2)COVID-19 (1)Residence time (1)Solvents (1)... View MoreDate Issued2021 (3)Has File(s)Yes (3)

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