Showcasing modern molecular dynamics simulations of membrane proteins through G protein-coupled receptors

Despite many years of dedicated efforts, high-resolution structural determination of membrane proteins lags far behind that of soluble proteins. Computational methods in general, and molecular dynamics (MD) simulations in particular, have represented important alternative resources over the years to advance understanding of membrane protein structure and function. However, it is only recently that much progress has been achieved owing to new high-resolution membrane protein structures, specialized parallel computer architectures, and efficient simulation algorithms. This has definitely been the case for G protein-coupled receptors (GPCRs), which have assumed a leading role in the area of structural biology with several new structures appearing in the literature during the past five years. We provide here a concise overview of recent developments in computational biophysics of membrane proteins, using GPCRs as an example to showcase important information that can be derived from modern MD simulations.

► GPCRs as an example to showcase cutting-edge molecular dynamics simulations. ► Brief introduction to all-atom, coarse-grained, and biased MD simulation strategies. ► Focus on studies addressing GPCR ligand recognition, activation, and oligomerization.