Fig. 6: Extent of hydration dynamics and its tight coupling with the conformational space sampling. | Nature Communications

Fig. 6: Extent of hydration dynamics and its tight coupling with the conformational space sampling.

From: High resolution ensemble description of metamorphic and intrinsically disordered proteins using an efficient hybrid parallel tempering scheme

Fig. 6

In figure a, b we showed the cumulative distribution of the slow component of water orientational relaxation decay (τ2) in REST2 (red) and REHT (blue) simulations for Trp-cage (a) and His-5 (b). In c–f we projected the conformational space of Trp cage (across RMSD to the native NMR structure and Rg) and His-5 (across SASA and Rg) with the conformations color coded by the τ2 value as indicated in the color bar. The region with significant entropic barrier is highlighted in all the systems. Since there are a lesser number of replicas in REST2 in comparison to REHT (8 vs 12 in Trp-cage, 10 vs 15 in histatin-5), the number of points analyzed also became lesser in REST2.

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