Dynamical Fingerprints of Rare-Event Transitions from Transition Corridors

Targeting corridor-conditioned microscopic players enables basin-to-basin transitions in three benchmark proteins while preserving high fidelity to the transition corridor.

• Why it matters: Rare conformational changes in biomolecules are hard to mechanistically resolve because global, high-dimensional decompositions obscure the specific motions that enable barrier crossing.
• What they did: The method builds a transition-conditioned dynamical fingerprint within a chosen transition corridor, ranks microscopic players by corridor-conditioned informativeness, then tests their transition leverage using REST2 scaling, metadynamics, and targeted mutation.
• The result: In three benchmark proteins, intervening on the highest-ranked players facilitates the rare A–B transitions and yields mechanistic handles for analysis, enhanced sampling, control, and design.

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