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. Author manuscript; available in PMC: 2020 Aug 13.
Published in final edited form as: J Chem Theory Comput. 2019 Jul 10;15(8):4708–4720. doi: 10.1021/acs.jctc.9b00397

Figure 9.

Figure 9.

Centroid structures and populations of the top 12 most populated clusters for the structural ensemble derived from a99SB-disp control and folding simulations. The p53-TAD peptide is shown in Cartoon, with the color changing from red (at N-terminus) to blue (at C-terminus).