Mapping the relationship between receptor dynamics and function in G protein-coupled receptors using molecular dynamics.
G protein-coupled receptors (GPCRs) are key regulators of cellular signaling and major drug targets. Although X-ray crystallography and cryo-electron microscopy have provided high-resolution receptor structures, these static snapshots capture only a fraction of the conformational states underlying GPCR function. Molecular dynamics (MD) simulations complement experimental structures by enabling the mapping of receptor conformational landscapes and their relationship to functional outcomes. Large-scale simulation resources such as GPCRmd allow systematic exploration and comparison of GPCR motions across receptors and ligands. MD studies reveal transient conformational states, cryptic binding pockets, lipid- and water-mediated interactions, and allosteric communication networks that shape ligand recognition and the impact of signaling bias.