All-atom simulations of biomolecular condensates

Biomolecular condensates shape a wide spectrum of physiological and pathological processes, yet the molecular mechanisms underlying their formation and activity are still to be fully understood. Molecular simulations can provide valuable insights into the structure and dynamics of such condensates, and coarse-grained simulations have been widely used to characterize phenomena related to their phase equilibrium. All-atom simulations provide a complementary picture-while too expensive to readily study equilibrium between dense and dilute phases, they offer molecular detail on the dense phase that is missing from coarse-grained models, as well as accurate dynamical information. We provide an overview of this nascent application of atomistic simulations to condensates and the insights they have yielded on their structure and dynamics.