A coarse‐grained model for disordered and multi‐domain proteins

Abstract Many proteins contain more than one folded domain, and such modular multi‐domain proteins help expand the functional repertoire of proteins. Because of their larger size and often substantial dynamics, it may be difficult to characterize the conformational ensembles of multi‐domain proteins by simulations. Here, we present a coarse‐grained model for multi‐domain proteins that is both fast and provides an accurate description of the global conformational properties in solution. We show that the accuracy of a one‐bead‐per‐residue coarse‐grained model depends on how the interaction sites in the folded domains are represented. Specifically, we find excessive domain–domain interactions if the interaction…

• EM
  European Molecular Biology Organization
• NN
  Novo Nordisk
• CS
  China Scholarship Council
• NN
  Novo Nordisk Fonden

  Awards: NNF18OC0032608, NNF18OC0033950