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. 2019 May 1;15(6):3844–3853. doi: 10.1021/acs.jctc.8b01254

Figure 5.

Figure 5

Effect of the choice of coordinate system on the importance of the entropy contributions. There is a largely arbitrary choice of root atoms to define the BAT coordinate system. Figure 3a shows values where the root atoms for each complex have been chosen (out of five sets of root atoms) in order to minimize ΔS1D(Y). The current graph shows the changes relative to this minimum choice when root atoms are chosen in order to maximize ΔS1D(Y). The percentage values describe the spans relative to the total entropy change in Figure 3a. Green points denote complexes involving ubiquitin (Figure 1a), while blue points denote complexes not involving ubiquitin (Figure 1b).