Molecular dynamics
The mechanism for ion translocation in KcsA has been studied extensively by theoretical calculations and simulation. The prediction of an ion conduction mechanism in which the two doubly occupied states (S1, S3) and (S2, S4) play an essential role has been affirmed by both techniques. Molecular dynamics (MD) simulations suggest the two extracellular states, Sext and S0, reflecting ions entering and leaving the filter, also are important actors in ion conduction.