Hybrid Refinement of Heterogeneous Conformational Ensembles Using Spectroscopic Data.

ABSTRACT: Multistructured biomolecular systems play crucial roles in a wide variety of cellular processes but have resisted traditional methods of structure determination, which often resolve only a few low-energy states. High-resolution structure determination using experimental methods that yield distributional data remains extremely difficult, especially when the underlying conformational ensembles are quite heterogeneous. We have therefore developed a method to integrate sparse, multimultimodal spectroscopic data to obtain high-resolution estimates of conformational ensembles. We have tested our method by incorporating double electron-electron resonance data on the soluble N-ethylmaleimide-sensitive factor attachment receptor (SNARE) protein syntaxin-1a into biased molecular dynamics simulations

SUBMITTER: Hays JM 

PROVIDER: S-EPMC6605767 | biostudies-literature | 2019 Jun

REPOSITORIES: biostudies-literature