Investigating biomolecular condensates using molecular simulations at multiple resolutions

Biomolecular condensates have emerged as an important principle of cellular organization, providing dynamic compartments whose composition and properties arise from a complex interplay of molecular interactions. Their intrinsically heterogeneous and dynamic nature, however, makes it difficult to connect microscopic mechanisms to their collective behavior and biological function.

In this talk, I will discuss how molecular simulations at different resolutions can help bridge these scales. I will present recent work from our group illustrating how atomistic and coarse-grained approaches can be combined to investigate the assembly, internal organization, and regulation of protein and protein–RNA condensates. Beyond providing structural and dynamical information that is difficult to access experimentally, these models can help identify the molecular determinants of phase behavior and clarify how condensate properties emerge from interactions among their components.