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BP: Fachverband Biologische Physik

BP 14: Poster Session II

BP 14.65: Poster

Dienstag, 10. März 2026, 18:00–21:00, P2

Motion or Player? Identifying Structural Drivers of Rare Transitions — •Ali Sharifian and Alexander Schug — Scientific Computing Centre, Karlsruhe Institute of Technology, Karlsruhe, Germany

Rare transitions in complex molecular and soft-matter systems are often described by low-dimensional collective variables (CVs) that track progress between long-lived states. Here we distinguish between the motion -pathway in high-dimensional space- and the players -specific atoms, residues, or coarse-grained units- that most strongly drive that motion. With accurate structure prediction now routine for many proteins, the central challenge is to move from static models to a mechanistic view of functional dynamics based on full ensembles. We present an ensemble-based framework that takes high-dimensional structural data from simulations or experiments and, for any chosen CVs, identifies these structural players. From a structural ensemble and user-defined CVs, we construct the free-energy landscape, determine a minimum-barrier path between metastable states, and define a transition tube that isolates barrier-crossing configurations. Within this tube, a path-conditioned principal component analysis captures transition-specific fluctuations, while time-lagged independent component analysis resolves the associated slow modes. Combining each feature's contribution to variance and slowness into a single importance score yields a ranked map of transition hotspots. These hotspots can guide mutations, targeted coarse-graining, and allosteric drug design across biomolecular and synthetic systems.

Keywords: Rare Event transitions; Functional dynamics; Mechanistic insight; Enhanced sampling; Transition hotspots