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. Author manuscript; available in PMC: 2024 Mar 14.
Published in final edited form as: J Chem Theory Comput. 2023 Feb 15;19(5):1602–1614. doi: 10.1021/acs.jctc.2c01139

Figure 8.

Figure 8.

Evolution of the conformational ensemble of p53-NTD at 298 K during (A) REST2, (B) REST3 (16-replica), and (C) REST3 (8-replica) folding simulations in a99SB-disp. The ensembles were projected along the same first two principal components derived from PCA analysis of all conformations sampled from REST2 and REST3 runs. All probability distributions were first converted into free energy surface before plotting.