Generation of the configurational ensemble of an intrinsically disordered protein from unbiased molecular dynamics simulation.

ABSTRACT: Intrinsically disordered proteins (IDPs) are abundant in eukaryotic proteomes, play a major role in cell signaling, and are associated with human diseases. To understand IDP function it is critical to determine their configurational ensemble, i.e., the collection of 3-dimensional structures they adopt, and this remains an immense challenge in structural biology. Attempts to determine this ensemble computationally have been hitherto hampered by the necessity of reweighting molecular dynamics (MD) results or biasing simulation in order to match ensemble-averaged experimental observables, operations that reduce the precision of the generated model because different structural ensembles may yield the same experimental observable. Here, by employing enhanced sampling MD we reproduce the experim

SUBMITTER: Shrestha UR 

PROVIDER: S-EPMC6789927 | biostudies-literature | 2019 Oct

REPOSITORIES: biostudies-literature