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.
Atomistic and Coarse-Grained Simulations of Bulk Amorphous Amylose Above and Below the Glass Transition
Informations
Authors
C. A. Gatsiou, A. Bick, X. Krokidis, and I. G. Economou
Journal
Macromolecules 2022, 55, 8, 2999–3010
Link
https://doi.org/10.1021/acs.macromol.1c01925