Atomistic and Coarse-Grained Simulations of Bulk Amorphous Amylose Above and Below the Glass Transition

The present work reports a generic methodology for deriving coarse-grained force fields based on iterative Boltzmann inversion and a generic simulation strategy implementing a cooling protocol for obtaining fully relaxed structures of amorphous amylose below the glass transition temperature. A particular coarse-grained force field for amylose was constructed and was compared to Martini force field and its superiority to predict structural properties such as density, radius of gyration, end-to-end distance, glass transition temperature, and characteristic ratio for amorphous amylose over a wide range of temperatures and molecular weights. This work can be easily extended for studying other bio-based polymers like polysaccharides.



C. A. Gatsiou, A. Bick, X. Krokidis, and I. G. Economou


Macromolecules 2022, 55, 8, 2999–3010