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Ion channels are important proteins for physiological information transferand functional control. To predict the microscopic origins of theirvoltage-conductance characteristics, we here applied dissipation-correctedtargeted Molecular Dynamics in combination with Langevin equation simulationsto potassium diffusion through the Gramicidin A channel as a test system.Performing a non-equilibrium principal component analysis on backbone dihedralangles, we find coupled protein-ion dynamics to occur during ion transfer. Thedissipation-corrected free energy profiles correspond well to predictions fromother biased simulation methods. The incorporation of an external electricfield in Langevin simulations enables the prediction of macroscopic observablesin the form of I-V characteristics.

Predicting ion channel conductance via dissipation-corrected targeted molecular dynamics and Langevin equation simulations