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. Author manuscript; available in PMC: 2020 Jan 1.
Published in final edited form as: Mol Phys. 2018 Nov 11;117(9-12):1334–1343. doi: 10.1080/00268976.2018.1543904

Figure 1:

Figure 1:

The significance of distribution changes and free energy surface changes quantified by perturbation relative entropy (PRE). (a) Residue pair (N14:A74) with the highest PRE in the protein; (b) The free energy surface of the N14:A74 distance distribution; (c) The residue pair (D56:V64) with the lowest PRE; (d) The free energy surface of the D56:V64 distance distribution; (c) Residues N14 and A74 illustrated in PDZ2; (d) Pathway decomposition: the distributions for decomposed residue pairs; (e) Pathway decomposition analysis of N14:A74 pair with cutoff value as 12Å; (f) Pathway decomposition analysis of N14:A74 pair with cutoff value as 5Å. These results demonstrate that the PRE is an effective measurement to quantify allosteric effect as residue pair level.