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dc.contributor.authorShadrack, Daniel
dc.contributor.authorKiruri, Lucy
dc.contributor.authorSwai, Hulda
dc.contributor.authorNyandoro, Stephen
dc.date.accessioned2023-09-18T12:55:50Z
dc.date.available2023-09-18T12:55:50Z
dc.date.issued2021-04-14
dc.identifier.urihttps://doi.org/10.1007/s00894-021-04735-y
dc.identifier.urihttps://dspace.nm-aist.ac.tz/handle/20.500.12479/2021
dc.descriptionThis research article was published in the Journal of Molecular Modeling Volume 27, 2021en_US
dc.description.abstractSolvents 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.isoenen_US
dc.publisherSpringer Natureen_US
dc.subjectToussaintine-Aen_US
dc.subjectMetadynamicsen_US
dc.subjectSolventsen_US
dc.titleSolvent effects on host-guest residence time and kinetics: further insights from metadynamics simulation of Toussaintine-A unbiding from chitosan nanoparticleen_US
dc.typeArticleen_US


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