Building predictive Markov State Models of ion channel permeation from Molecular Dynamics
L. Catacuzzeno, M. V. Leonardi, F. Franciolini, C. Domene, A. Michelucci, S. Furini
The paper develops a method to build predictive Markov State Models (MSMs) of ion channel permeation using MD simulations, enabling accurate prediction of ion currents through the KcsA channel.
bioRxiv · Feb 22, 2024 · PreprintBiophysics