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 sites are located at the position of the C_α atoms. We also show that if the inte

SUBMITTER: Cao F 

PROVIDER: S-EPMC11481261 | biostudies-literature | 2024 Nov

REPOSITORIES: biostudies-literature