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. 2021 Apr 22;8:654333. doi: 10.3389/fmolb.2021.654333

Figure 1.

Figure 1

Radius of gyration during simulations with different force fields and water models. As representative examples we show the time-evolution of the radius of gyration for simulations of αSN performed with the A12 force field (orange), C22* (blue), and A12 (green) with the TIP4P-D, TIP4P-D, and TIP3P water model, respectively. The experimental value (black) was obtained from a Guinier analysis of the SAXS data. The orange and blue curves have been smoothed to ease visualization. The insert shows probability densities and averages of Rg. Representative structures with different degrees of compaction are also shown. The length of the simulations is 11, 20, and 5 μs, respectively, but are shown here on a normalized timescale to make comparisons easier.