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. Author manuscript; available in PMC: 2019 May 31.
Published in final edited form as: J Phys Chem B. 2018 Feb 15;122(21):5389–5399. doi: 10.1021/acs.jpcb.7b11367

Figure 3.

Figure 3

Correlation (Pearson’s R, left y-axis) and MAE (Mean Absolute Error, right y-axis) vs. number of averaged models (x-axis), on the complete ZEMu set, and subsets. Pearson’s R is shown as circles, and MAE as faded plusses. Predictions generated with the Flex ddG protocol are shown in blue. Predictions generated with the no backrub control protocol are shown in green. A selection of key data underlying this figure can be found in Table S4. Flex ddG is run with 35000 backrub steps. Structures are sorted by their minimized wild-type complex energy. (a) Complete dataset (n = 1240) (b) Small-to-large mutation(s) (n = 130) (c) Multiple mutations, none to alanine (n = 45) (d) Single mutation to alanine (n = 748).