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Solvent effects on molecular encapsulation of Toussantine-A by chitosan nanoparticle: A metadynamics study
(Elsevier, 2019-10-15)
We report a metadynamics study of toussantine-A with chitosan nanoparticle in dimethyl sulfoxide and water in order to assess the solvent related effects on free energy and interaction stability between the two compounds. ...
Polyamidoamine Dendrimers for Enhanced Solubility of Small Molecules and Other Desirable Properties for Site Specific Delivery: Insights from Experimental and Computational Studies
(MDPI, 2018-06-12)
Clinical applications of many small molecules are limited due to poor solubility and lack
of controlled release besides lack of other desirable properties. Experimental and computational
studies have reported on the ...
Solvent effects on host-guest residence time and kinetics: further insights from metadynamics simulation of Toussaintine-A unbiding from chitosan nanoparticle
(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 ...