Fully differentiable coarse-grained and all-atom knowledge-based potentials for RNA structure evaluation

Comparison of the best scoring decoys for the GUAA tetraloop (PDB id: 1msy). The native structure is shown in C and the superimposed decoys selected by the all-atom KB potential and Rosetta are illustrated in D and E, respectively. In both D and E the native structure is also shown in gray. The close-up views of the tetraloop for both best scored decoys are shown in panels A and B, respectively. The Rosetta scoring function incorrectly selects a structure with stronger base planar stacking than found in the native structure.