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. 2022 Nov 22;11:e81167. doi: 10.7554/eLife.81167

Figure 4. Pockets revealed from SWISH simulations.

(A) Pockets sampled during the 500 ns of replica-exchange SWISH (sampling water interfaces through scaled Hamiltonians) simulations. Volume distributions of the cryptic binding sites pocket 3 (B) and pocket 4 (C) along the six replicas of the SWISH simulations.

Figure 4.

Figure 4—figure supplement 1. Time averages of the root-mean-square deviation (RMSD) for Nsp1N across the six SWISH (sampling water interfaces through scaled Hamiltonians) replicas.

Figure 4—figure supplement 1.

The blue shaded area delimits the RMSD values within two standard deviations from the time average.
Figure 4—figure supplement 2. Violin plots of the pocket volumes.

Figure 4—figure supplement 2.

Volume distributions of the cryptic binding sites pocket 1 (A) and pocket 2 (B) along the six replicas of the SWISH (sampling water interfaces through scaled Hamiltonians) simulation of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) Nsp1N.