Mechanism and Energetics of Ion and Tetrodotoxin Binding to NavMs Channel

Voltage-gated sodium channels (Nav) are important targets for treating various diseases. Crystal structure of the bacterial voltage-gated sodium channel NavMs in the open conformation has been obtained by Ulmschneider et al recently. We used this structure in our simulation work in order to study channel stability, sodium ion coordination as well as the ion permeation mechanism. We have employed free energy techniques to calculate the potential of mean force (PMF) for ion movement through the NavMs channel.