Consistent Force Field Captures Homologue-Resolved HP1 Phase Separation.

ABSTRACT: Many proteins have been shown to function via liquid-liquid phase separation. Computational modeling could offer much needed structural details of protein condensates and reveal the set of molecular interactions that dictate their stability. However, the presence of both ordered and disordered domains in these proteins places a high demand on the model accuracy. Here, we present an algorithm to derive a coarse-grained force field, MOFF, which can model both ordered and disordered proteins with consistent accuracy. It combines maximum entropy biasing, least-squares fitting, and basic principles of energy landscape theory to ensure that MOFF recreates experimental radii of gyration while predicting the folded structures for globular proteins with lower energy. The theta temperature determine

SUBMITTER: Latham AP 

PROVIDER: S-EPMC8119372 | biostudies-literature | 2021 May

REPOSITORIES: biostudies-literature