Abstract
The combination of spectroscopy studies with simulation models can be a useful tool to predict the applications of macromolecules. However, it is currently unknown if applications of polyhydroxyalkanoate (PHA) derivatives can be determined with this methodology. Here, we used a new nuclear magnetic resonance (NMR) technique to structurally characterize poly (3-hydroxybutyrate) grafted with 2-aminoethyl methacrylate and combined the experimental results with those of molecular dynamic simulations. The NMR results show the possible grafting mechanism and final structure of the grafted polymer. Quantum and molecular dynamic simulations of the proposed structures were carried out to determine the reactive sites, hydrogen bonds, and physical movements of atoms. Using the information gathered, the application of the polymer as a scaffold for cell growth was discussed. It was concluded that this approach would be advantageous to achieve considerable savings in cost and time while developing potential applications of these bio-derived polyesters.
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•The polyhydroxyalkanoate derivative was characterized by a new NMR technique.•We combined the experimental results with quantum and molecular dynamics simulations.•The application of the polyester derivative as scaffolds for cell growth was proposed.•This method allows savings in cost and time, in developing grafted PHA applications.