Interactions of fluorescent polymers with anions in aqueous medium are a matter of great interest for their broad applications in biosensing, cellular imaging, drug delivery, and organic light emitting diodes. Due to the unique photoluminescence properties of polyvinylpyrrolidone (PVP), studies have shown the use of PVP as a general fluorescent platform for the detection of anions in biological medium. Here we use fully atomistic molecular dynamics simulations to provide insight into the Hofmeister behavior of anions around aqueous PVP. We analyzed the anion structuring around the polymer and showed that the anions are localized in distinct regions around the polymer repeating unit. We also quantified the polymer in different aqueous ionic environments.

<i>In silico</i> modelling for characterization of polyvinylpyrrolidone as a turn-off fluorescent sensor for anions in water

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

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In silico modelling for characterization of polyvinylpyrrolidone as a turn-off fluorescent sensor for anions in water