Fig. 2.

RMSF (Root Mean Square Fluctuation) is a measure of the average deviation of atomic positions from their mean positions over time in molecular dynamic simulations. It provides information about the flexibility and dynamics of a protein structure. Regions with high RMSF values are typically more flexible, while regions with low RMSF values are typically more rigid. The figure indicates a comparative RMSF plot of the complexes with the active site residues encircled in red generated with “gmx rmsf”.