Computational prediction of GPCR oligomerization

•GPCR dimers are a dynamic species with a changing dimerization interface that shifts during receptor activation and inactivation.•Computational methodologies are a valuable means of extracting information from those few dimer structures that exist.•Ensemble-based computational simulations of TM helices can be used to predict GPCR dimer interfaces.•FMO, a quantum mechanically-informed approach, can be used to analyse the chemical nature of the interactions between TMs in a GPCR dimer.