Structural analysis of antigenic variation and adaptive evolution of the H5N1 neuraminidase gene
Fig 7
Root Mean Square Fluctuation (RMSF) Profiles.
The RMSF of Cα atoms was calculated over the 300ns molecular dynamics trajectories to quantify the local flexibility of each residue along the protein chain. (A) Overlays the profile for the WT and all five mutants, enabling a visual comparison of highly mobile regions (peaks) across the entire sequence (Residue Number on the X-axis). Other Panels (B): Top Sub-Panel: Compares the absolute profiles of the mutant (colored dashed line) against the WT (black solid line). Bottom Sub-Panel (ΔRMSF): Plots the differential fluctuation (RMSFMutant −RMSFWT). Positive peaks indicate segments of the chain that became more flexible due to the mutation, while negative valleys indicate regions that became stabilized or more rigid. Each differential plot includes the Wilcoxon Signed-Rank Test -value, comparing the overall distribution of the mutant’s RMSF values to the WT, with the conclusion confirming whether the global change in flexibility is statistically significant.