Three computational methods for studying permeation, selectivity and dynamics in biological ion channels

Abstract

The cell membrane, confining some ions and molecules on one side and exchanging others with the other side, is the ultimate unit of the physiology of life. The delicate task of regulating the transport of ions across the membrane is carried out by biological nanotubes called ‘ion channels’. Recently, there have been enormous strides in our understanding of the structure–function relationships of biological ion channels. The molecular structures of several ion channels have been determined from crystallographic analysis, including potassium channels, mechanosensitive channels, a chloride channel, as well as gramicidin channels and porins. It is expected that the X-ray structures of other ion channels will soon follow these discoveries, ushering in a new era of ion channel studies in which predicting the function of channels from their atomic structures will become the main quest. In parallel to these experimental findings, there have been important advances in computational biophysics. Here we summarize three theoretical approaches that have been utilized to understand the dynamics of ion permeation across bio-nanotubes, highlighting their advantages and shortcomings, and briefly describe some of the salient properties of ion channels uncovered through computational studies.