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. 2020 Dec 7;5(50):32823–32843. doi: 10.1021/acsomega.0c05469

Figure 4.

Figure 4

Results of Swarm-CG for the optimization of BPs of two C3-symmetric flexible structures using execution modes 1 (M1) and 2 (M2) with default settings: (a) BTA model.83 (b) BTT model.84 From left to right we report: (i) molecular structure and (ii) evolution of the scoring function, where green lines show the score attributed to candidate BPs during optimization. Yellow diamonds indicate the score of the selected model. (iii) the evolution of Rg, in which blue lines show average Rg estimates at each iteration of the CG model optimization (light blue intervals represent ±standard deviation), and red horizontal lines show the average Rg of AA-mapped reference trajectories (light red intervals represent ±standard deviation). Yellow diamonds and lines show averages and standard deviations obtained from 200 ns simulations. (iv) The comparison of Rg and BPs errors in different models in 200 ns simulations (BI: step 1, Opti: selected model). Boxplots and whiskers display percentiles 5, 25, 50, 75, and 95 of Rg values. Black dots show average Rg values. Stacked barplots show each component of the scoring function, the sum of which amounts to the BPs score.