| The relationship between the membrane potential and the gating of voltage-activated ion channels, as well as ion current through pores, is currently a problem of great interest. For example, simulations of conformational changes during the voltage-induced transition and ion current represent a major challenge that cannot be overcome at present by brute-force molecular dynamics approaches. To progress on this front, we developed and validated a renormalization approach and extended our previously developed coarse grained (CG) model so that it can describe the effect of the membrane potential and electrolyte solutions. Here we apply our model in realistic simulations of the energetics of the Kv1.2 channel. The simulations reproduce the observed experimental trend for both the gating charge and the effect of the membrane potential on the stability of the closed and open conformations. This indicates that our CG modeling offers a powerful tool for simulating voltage-activated channels. |
