Insights into the application of polyhydroxyalkanoates derivatives from the combination of experimental and simulation approaches

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. (C) 2018 Elsevier B.V. All rights reserved.