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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 ...

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. ...