Based on the measured diffusion coefficients and assuming spherical aggregates, the average aggregate volumes for 5 mM and 100 mM samples of protonated SNAC in CDCl₃ (298 K) were calculated to be 0.42 nm³ and 1.05 nm³, respectively, using the Stokes-Einstein relationship. Even larger SNAC aggregates (~150 nm diameter) were observed by DLS in CDCl₃ (Fig. ), which is more sensitive to larger particles than NMR. 36 Overall, the experimentally observed aggregation of SNAC in CDCl₃ supports our computational results, which show that dynamic SNAC aggregates can form in CH2Cl2 as well as in the interior of a lipid bilayer membrane. The dynamic nature of the SNAC aggregates in the membrane is demonstrated in Figs. and, as well as in Supplementary Figs. 24-28 and Supplementary Movie 10, which all highlight the significant movement of selected SNAC molecules in the membrane (all of them part of SNAC membrane clusters) during a 1-μs CpHMD simulation.