Abstract:

Biomolecular condensates are membraneless compartments inside living cells that play critical roles in health and disease. Over the past two decades, a wide body of work has established that these compartments form through phase separation of molecules such as proteins and RNA. This discovery has sparked significant interest in uncovering the molecular factors that drive intracellular phase separation and in understanding how condensate material properties are encoded. In parallel, condensates offer a versatile platform for engineering novel functions and preventing aberrant behaviors. To advance our ability to understand and engineer condensates, our group develops computational models and molecular simulation approaches that enable us to zoom in on condensates and uncover how molecular interactions give rise to their complex behaviors, while also supporting simulation-driven condensate design. Specifically, by combining atomistic simulations with experimental data, we design residue-resolution force fields that balance the speed and accuracy needed to model the dynamics of these multicomponent structures. In this talk, I will discuss recent developments on this front.