Identifying sequence-determinants of protein liquid-liquid phase separation using molecular simulations

In this talk, I will describe ongoing efforts in my group aimed at developing an accurate simulation model to study the liquid-like assemblies of disordered proteins. We use a "top-down" approach for constructing a Cα-based (one interaction site per amino acid) protein model, which involves comparisons with experimental data available from the recent literature as well as comparisons with atomistic single-chain simulations. The resulting model is found to be of enormous help in decoding the role of specific features of the protein sequence that control their liquid-liquid phase separation. We will demonstrate this with a combination of simulation and experiment data for several protein systems such as Laf-1, FUS, TDP-43.