(426c) Simulation-Aided Design of Intrinsically Disordered Proteins with Tunable Phase Behavior

Authors: 
Dignon, G. L., Lehigh University
Mittal, J., Lehigh University
Zheng, W., Arizona State University
Some intrinsically disordered proteins are able to phase separate within biological systems into liquid-like assemblies. Such assemblies generally function as membraneless organelles and also have design prospects for drug delivery and other biomaterials applications. Molecular simulations can aid in the understanding of the driving forces behind this protein liquid-liquid phase separation. Some sequences display unique phase separation behaviors, such as having lower critical solution temperature (LCST), as opposed to the more intuitive upper critical solution temperature (UCST), or dual LCST UCST behavior. To capture such behavior in a coarse-grained, implicit solvent model, the dependence of solvent entropy on temperature must be encoded into the model. We present our work on using experimental and all-atom explicit solvent simulation data to parameterize new coarse-grained models, and how these models can be used to predict phase behavior of designed sequences.