Fig. 1: Comparison of simulated and experimental protein structures.
From: Machine learning coarse-grained potentials of protein thermodynamics
Structures obtained from CG simulations of the protein-specific model (orange) and the multi-protein model (blue), compared to their respective experimental structures (gray). Structures were sampled from the native macrostate, which was identified as the macrostate containing the conformation with the minimum RMSD with respect to the experimental crystal structure. Ten conformations were sampled from each conformational state (visualized as transparent shadows) and the lowest RMSD conformation of each macrostate is displayed in cartoon representation, reconstructing the backbone structure from α-carbon atoms. The native conformation of each protein, extracted from their corresponding crystal structure is shown in opaque gray. The text indicates the protein name and PDB ID for the experimental structure. WW-Domain and NTL9 results for the multi-protein model are not shown, as the model failed to recover the experimental structures. The statistics of native macrostates are included in Table 2.
