Figure 5:

Rotational diffusion of a central villin molecule in the presence of villin crowders spherically restrained at different distances r from the center. Rotational diffusion values extracted directly from the simulation (black) are compared with cluster-based estimates based on heavy-atom contacts of less than 0.27 nm without (blue) and with (red) correction for reduced water viscosities. Sigmoidal functions of the form a/(1+e^(-c(r-b)))+d were fit to the data as visual guides. Error bars were determined from block averaging.