Extended Data Fig. 2: Coarse-grained molecular dynamics simulations using oxDNA show transitions between weak state 1 and strong state 2 under tension (a) and at rest (b).
We track the state of the catch bond using the fraction of base-pairs formed in the toe-hold region (ftoe−hold) and those formed between the complementary strand and hairpin strand in the latch region flatch. Simulation snapshots are shown as insets. a: When weak state 1 is placed under tension, the hairpin opens, followed by a closing of the latch to yield strong state 2. b: At rest, strong state 2 relaxes to weak state 1 via an initial formation of the toe-hold, which displaces the latch on the complementary strand. Simulation details are provided in the SI section Coarse-Grained molecular dynamics simulations.
