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. Author manuscript; available in PMC: 2022 May 6.
Published in final edited form as: J Phys Chem B. 2021 Apr 27;125(17):4241–4261. doi: 10.1021/acs.jpcb.0c10263

Figure 9.

Figure 9.

Correlation between reverse work values (Wr) and the dihedral angle of Ile78 (a) and Asp127 (b) for toluene binding to T4 lysozyme L99A. The work values (orange) and the dihedral angles (green) are plotted as a function of the transition number. The dihedral angle was calculated from the set of first frames of the NEQ transitions. (a) Work values are correlated with the dihedral angle of Ile78, which is supported by a high Pearson correlation coefficient (PCC=0.5). (b) A low PCC of 0.04 likely indicates no significant correlation between dihedral angle Asp127 and work values. Asp127 was included as an example of a motion that is not correlated with the free energy difference. Even though the motion is slow, it appears not to be important.