Rapid and accurate determination of atomistic RNA dynamic ensemble models using NMR and structure prediction.

ABSTRACT: Biomolecules form dynamic ensembles of many inter-converting conformations which are key for understanding how they fold and function. However, determining ensembles is challenging because the information required to specify atomic structures for thousands of conformations far exceeds that of experimental measurements. We addressed this data gap and dramatically simplified and accelerated RNA ensemble determination by using structure prediction tools that leverage the growing database of RNA structures to generate a conformation library. Refinement of this library with NMR residual dipolar couplings provided an atomistic ensemble model for HIV-1 TAR, and the model accuracy was independently supported by comparisons to quantum-mechanical calculations of NMR chemical shifts, comparison to a

SUBMITTER: Shi H 

PROVIDER: S-EPMC7608651 | biostudies-literature | 2020 Nov

REPOSITORIES: biostudies-literature