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. 2014 Dec 29;10(3):687–692. doi: 10.1021/cb500767c

Figure 5.

Figure 5

The comparison of the free energy profiles for the intramolecular nucleophilic attack reaction in each model. The statistical error is estimated by averaging the free energy difference between 5 and 13 and 13 and 20 ps. And the corresponding active structure of each reaction state for the β-substitutional chalcone in HDAC2 is shown in Figure S10c–h.