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. 2019 Jan 16;20(2):370. doi: 10.3390/ijms20020370

Figure 3.

Figure 3

Results from path-sampling simulations with and without restraints from NMR-NOESY measurements of TrpCage starting from an extended conformation [93] in implicit (a,b) and explicit solvent (c,d). Panels (a,c) Results from un-restrained folding simulations of TrpCage in implicit and explicit solvent. Panels (b,d) Results from folding simulations of TrpCage with NMR restraints in implicit and explicit solvent. (a–d) RMSDCα−Cα to the backbone of NMR-model #1 of PDB: 1l2y. In each of the cases, we observe folding to RMSDCα−Cα lower than 0.23 nm. The application of the set of restraints (b,d) changes the partition of conformations and prevents spontaneous unfolding to configurations at RMSDCα−Cα greater than 0.4 nm as we observe in path-sampling simulations without restraints (a,c).