Core-shell structures in single flexible-semiflexible block copolymers: finding the free energy minimum for the folding transition.

We investigate the folding transition of a single diblock copolymer consisting of a semiflexible and a flexible block. We obtain a Saturn-shaped core-shell conformation in the folded state, in which the flexible block forms a core and the semiflexible block wraps around it. We demonstrate two distinctive features of the core-shell structures: (i) The kinetics of the folding transition in the copolymer are significantly more efficient than those of a semiflexible homopolymer. (ii) The core-shell structure does not depend on the transition pathway.