Role of Water Models in Simulations of Ion Conduction in Potassium Channels
Stefano Bosio, Diego Gazzoni, Cármen Domene, Matteo Masetti, Simone Furini
The paper uses molecular dynamics simulations to show that both hard and soft knock-on mechanisms of ion conduction in potassium channels are accessible and reversible, depending on simulation parameters.
Journal of Chemical Theory and Computation · Jan 8, 2026Peer-reviewedBiophysics