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 forcefields based on iterative Boltzmanninversion and a generic simulation strategy implementing a cooling protocol for obtaining fully relaxed structures of amorphousamylose below the glass transition temperature. A particular coarse-grained forcefield for amylose was constructed and wascompared to Martini forcefield and its superiority to predict structural properties such as density, radius of gyration, end-to-enddistance, glass transition temperature, and characteristic ratio for amorphous amylose over a wide range of temperatures andmolecular weights. This work can be easily extended for studying other bio-based polymers like polysaccharides.

Automated summary

This research presents a generic methodology for deriving coarse-grained forcefields and a simulation strategy for obtaining relaxed structures of amorphous amylose. A specific coarse-grained forcefield for amylose was constructed and compared to the Martini forcefield, showing its superiority in predicting structural properties. This work has the potential for studying other bio-based polymers.