Measuring similarity between dynamic ensembles of biomolecules

Nat Methods. 2014 May;11(5):552-4.
We present a simple and general approach termed REsemble for quantifying population overlap and structural similarity between ensembles. This approach captures improvements in the quality of ensembles determined using increasing input experimental data--improvements that go undetected when conventional methods for comparing ensembles are used--and reveals unexpected similarities between RNA ensembles determined using NMR and molecular dynamics simulations.

DOI: 

10.1038/nmeth.2921