Novel Insights into Membrane Transport from Computational Methodologies

Atomic-resolution imaging of the plasma membrane and its constituents has advanced significantly in recent years. However, membrane transport is profoundly reliant on dynamic processes ranging from highly concerted atomic fluctuations to large-scale conformational changes, which cannot be sufficiently described by static structural information. As a consequence, computational methodologies have become a prominent tool to investigate membrane organisation and dynamics. In particular, molecular dynamics simulation has proven to be a pertinent method to investigate how matter is transported through membranes, either directly through the membrane or via integral membrane proteins, in an appropriate level of detail. In this chapter, we will provide a brief overview of molecular dynamics simulations and related methodologies, and use prototypical biological systems to illustrate how these methods have contributed to our understanding of unassisted diffusion through membranes, passive diffusion through ion channels, signalling through receptors and active transport through transporters.