Figure 5. An atomistic inference of the excited state ensemble of CheY* can be made by combining simulation and experiment.

(1) An atomic-level inference for the CheY* unfolded state ensemble, E_U is generated by refining the MD data against SAXS data of the 8M-urea-denatured protein. (2) E_U is propagated forward in time according to the MSM for 5 milliseconds, the timescale at which the excited state is experimentally observed to give the excited state prior, E_MSM. (3) E_MSM is refined against SAXS data at the 5-ms time point to obtain E_SAXS.