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. 2024 Jul 2;20(14):5901–5912. doi: 10.1021/acs.jctc.4c00425

Figure 5.

Figure 5

(a) The rate constant estimates obtained from applying the iMetaD, KTR, and EATR methods to OPES simulations when biasing Ree (left) or Q (right), varying the OPES barrier parameter. (b) The values of γ obtained from these KTR and EATR fits. Colored horizontal dashed lines in both panels represent the more accurate estimates obtained from fitting the observed OPES unfolding rate constant and γ as described in Section S9, denoted OPES-EATR-slope or OPES-KTR-slope, using different OPES barrier simulations; see Figure S7.