Incorporating local secondary structure information into coarse-grained simulations of IDPs

All-atom simulations can provide a wealth of data on structure and dynamics of intrinsically disordered proteins (IDPs), but despite advances in computing power, they are still severely limited in the length and time scales which can be accessed. Coarse-grained models offer an alternative that can increase these scales by orders of magnitude, but have generally been limited in their ability to capture secondary structure formation. Secondary structure is known to be important for mediating local recognition of IDPs as well as having a potential role for aging of condensates formed by IDPs, yet its inclusion in coarse grained models is usually based on pre-existing knowledge. I will describe efforts to incorporate helical and sheet structure in a sequence-dependent manner into implicit solvent coarse-grained models.