Fig. 9.

Integrating enhanced sampling simulations and SAXS data. (A) Molecular dynamics simulations with enhanced sampling techniques allow the extraction of a free energy surface (FES) as a function of one or more collective variables (CV1 and CV2). (B) The generated ensemble contains both compact and extended structures, and associates them with a population. (C) SAXS experiments at different ion concentrations provide a spectrum that is affected by solvent effects and ensemble averages. (D) The combination of molecular dynamics and experiments allow RNA dynamics to be reconstructed at atomistic resolution. Copyright (2021) Oxford University Press.