| dc.creator |
Shadrack, Daniel M. |
|
| dc.creator |
Kiruri, Lucy W. |
|
| dc.creator |
Swai, Hulda |
|
| dc.creator |
Nyandoro, Stephen S. |
|
| dc.date |
2021-05-04T06:38:15Z |
|
| dc.date |
2021-05-04T06:38:15Z |
|
| dc.date |
2021-04-14 |
|
| dc.date.accessioned |
2022-10-25T09:20:51Z |
|
| dc.date.available |
2022-10-25T09:20:51Z |
|
| dc.identifier |
https://doi.org/10.1007/s00894-021-04735-y |
|
| dc.identifier |
https://dspace.nm-aist.ac.tz/handle/20.500.12479/1164 |
|
| dc.identifier.uri |
http://hdl.handle.net/123456789/95296 |
|
| dc.description |
This research article published by Springer Nature Switzerland AG., 2021 |
|
| dc.description |
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. |
|
| dc.format |
application/pdf |
|
| dc.language |
en |
|
| dc.publisher |
Springer Nature Switzerland AG. |
|
| dc.subject |
Residence time |
|
| dc.subject |
Toussaintine-A |
|
| dc.subject |
Metadynamics |
|
| dc.title |
Solvent effects on host-guest residence time and kinetics: further insights from metadynamics simulation of Toussaintine-A unbiding from chitosan nanoparticle |
|
| dc.type |
Article |
|