Such a calculation yields an upper-bound estimate 100 for D and thus a lower-bound estimate for R h . A similar calculation can be performed for [η], which was calculated using an expression derived by Tsuda 101,102 based on a non-preaveraged version of Kirkwood theory. We also included a correction factor to Tsuda's expression provided by de la Torre and coworkers. Calculations of R h and [η] are performed over the entire ensemble of equilibrium conformations in simulation, and thus capture the full range of conformational fluctuations.