MMM: Integrative ensemble modeling and ensemble analysis.

ABSTRACT: Proteins and their complexes can be heterogeneously disordered. In ensemble modeling of such systems with restraints from several experimental techniques the following problems arise: (a) integration of diverse restraints obtained on different samples under different conditions; (b) estimation of a realistic ensemble width; (c) sufficient sampling of conformational space; (d) representation of the ensemble by an interpretable number of conformers; (e) recognition of weak order with site resolution. Here, I introduce several tools that address these problems, focusing on utilization of distance distribution information for estimating ensemble width. The RigiFlex approach integrates such information with high-resolution structures of ordered domains and small-angle scattering data. The Ensem

SUBMITTER: Jeschke G 

PROVIDER: S-EPMC7737775 | biostudies-literature | 2021 Jan

REPOSITORIES: biostudies-literature