ArticleThe journal of physical chemistry letters2026
An Expanded Markov State Model-Transition Path Theory Framework for Ion Conduction Reactive Pathways through Membrane Channels.
Article in The journal of physical chemistry letters, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
The combination of Markov State Models (MSMs), which approximate the dynamics of a system as stochastic transitions among a finite set of microstates, with transition path theory (TPT) enables a rigorous identification of the dominant reactive pathways controlling slow processes in complex systems. Although the MSM/TPT framework has been successfully applied to a wide range of problems, its use in analyzing unbound processes such as ion conduction through channels presents special conceptual challenges. The standard formulation of MSM/TPT, built on a picture of reactive transitions between two metastable basins, is incompatible with an unbound process such as ion conduction. An expanded formulation of the MSM/TPT framework is introduced to enable characterization of ion channels. The expanded framework is general and could also be applied to a wide range of open systems such as pumps, motors, and molecular machines.
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