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. 2022 Jun 14;18(7):4490–4502. doi: 10.1021/acs.jctc.2c00200

Figure 3.

Figure 3

Systems used in training (a). For these three systems, we performed extensive enhanced sampling simulations. Training was done using NMR data (for GACC) or the stability of the native structure (for gcGAGAgc and gcUUCGgc). Systems used in validation (b). Quantitative validation was done using NMR data (for CAAU and UUUU) or the stability of the native structure (for gcUUCGgc), whereas qualitative validation was done running long simulations of a 14-mer containing a UUCG loop,33 initialized in its native structure.