Sampling Bottleneck in Validating Membrane Dynamics.

Nuclear magnetic resonance data have been historically used to validate membrane simulations through the average order parameters of the lipid chains. However, the bond dynamics that give rise to this equilibrium bilayer structure have rarely been compared between in vitro and in silico systems despite the availability of substantial experimental data. Here we investigate the logarithmic timescales sampled by the lipid chain motions and confirm a recently developed computational protocol that creates a dynamics-based bridge between simulations and NMR spectroscopy. Our results establish the foundations for validating a relatively unexplored dimension of bilayer behavior and thus have far-reaching applications in membrane biophysics.