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. 2018 Oct 18;14(11):5511–5526. doi: 10.1021/acs.jctc.8b00725

Figure 9.

Figure 9

Free energy surface (in kJ/mol and obtained with VES) of CAU-13 at 300 K as a function of the proposed collective variables corresponding to the ring inversion in CAU-13. Schematic representation of one of the folding pathways of CAU-13 of our simulation cell and the periodic extension.