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 parti...

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Bibliographic Details
Published in:Macromolecules 2022-04, Vol.55 (8), p.2999-3010
Main Authors: Gatsiou, Christina A, Bick, Andreas, Krokidis, Xenophon, Economou, Ioannis G
Format: Article
Language:English
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Summary: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.
ISSN:0024-9297
1520-5835
DOI:10.1021/acs.macromol.1c01925