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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

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dc.contributor.author Shadrack, Daniel M.
dc.contributor.author Kiruri, Lucy W.
dc.contributor.author Swai, Hulda
dc.contributor.author Nyandoro, Stephen S.
dc.date.accessioned 2021-05-04T06:38:15Z
dc.date.available 2021-05-04T06:38:15Z
dc.date.issued 2021-04-14
dc.identifier.uri https://doi.org/10.1007/s00894-021-04735-y
dc.identifier.uri https://dspace.nm-aist.ac.tz/handle/20.500.12479/1164
dc.description This research article published by Springer Nature Switzerland AG., 2021 en_US
dc.description.abstract 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 thermodynamic integration using two solvents, polar aprotic (DMSO), and polar protic (water). The kinetic rates were found to be strongly dependent on the solvent polarity; hence, the unbinding rate proceeded much faster in DMSO compared to water. DMSO tends to participate less in a chemical reaction by weakening the intermolecular interaction between chitosan and TouA due to lack of acidic hydrogen resulting in a reduction of the transition state. On the other hand, water, which ought to donate hydrogen atoms, sustains a strong interaction and hence large barrier heights. Consequently, this reduces the unbinding rate and increases the residence time. Binding free energy from thermodynamic integration suggests a thermodynamic stable chitosan-TouA complex in water than in DMSO. en_US
dc.language.iso en en_US
dc.publisher Springer Nature Switzerland AG. en_US
dc.subject Residence time en_US
dc.subject Toussaintine-A en_US
dc.subject Metadynamics en_US
dc.title Solvent effects on host-guest residence time and kinetics: further insights from metadynamics simulation of Toussaintine-A unbiding from chitosan nanoparticle en_US
dc.type Article en_US


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