Computer Simulations of Voltage-Gated Cation Channels

The relentless growth in computational power has seen increasing applications of molecular dynamics (MD) simulation to the study of membrane proteins in realistic membrane environments, which include explicit membrane lipids, water, and ions. The concomitant increasing availability of membrane protein structures for ion channels and transporters (to name just two examples) has stimulated many of these MD studies. In the case of voltage-gated cation channels (VGCCs), recent computational works have focused on ion conduction and gating mechanisms, along with their regulation by agonist/antagonist ligands. The information garnered from these computational studies is largely inaccessible to experiment and is crucial for understanding the interplay between the structure and function as well as providing new directions for experiments. This Perspective highlights recent advances in probing the structure and function of potassium channels and offers a perspective on the challenges likely to arise in making analogous progress in characterizing sodium channels.