Sequence-Defined Design of Copolymers

How does the sequence of monomers along a copolymer chain dictate its 3D structure? I combined evolutionary computing with coarse-grained molecular dynamics (CGMD) to efficiently screen the sequence space of a model AB-type copolymer, mapping the Pareto front of structure-space (e.g. radius of gyration) as a function of composition — work aimed at rational, sequence-specific control of macromolecular structure.

This work is published as Sequence-Defined Pareto Frontier of a Copolymer Structure in the Journal of Polymer Science (2022).