The cell membrane forms a barrier that separates the inside of the cell from the outside and prevents most hydrophilic molecules from passing through. Channels, a large class of transporter proteins, form pores in the membrane that allow specific molecules to pass through. Permeability and conductivity are the main transport properties of membrane channels, and these two phenomenological parameters are commonly used to describe the permeation of ions through the channels. Permeability is often used as a measure of how easily an ion can pass through an open channel across a membrane and can reflect the nature of the interaction of a particular test ion with the channel. Conductance determines the ion current at an applied transmembrane voltage. These two analyses can provide very different but complementary information on the permeation process. Given the available atomic structure of many membrane channels, a variety of all-atom MD simulation methods have been established to calculate their permeability or conductance.
Fig. 1 Snapshots (rendered in VMD53) of the tagged ion and water molecules in CNT1, K+ taken from a transition path formed by forward/backward trajectories. (Zhou, 2019)
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