Abstract
Biological cell membranes are responsible for a range of structural and dynamical
phenomena crucial to a cell's well-being and its associated functions. Due to the com-
plexity of cell membranes, lipid bilayer systems are often used as biomimetic models.
These systems have led to signi cant insights into vital membrane phenomena such as
domain formation, passive permeation and protein insertion. Experimental observa-
tions of membrane structure and dynamics are, however, limited in resolution, both
spatially and temporally. Importantly, computer simulations are starting to play a
more prominent role in interpreting experimental results, enabling a molecular under-
standing of lipid membranes. In particular, the synergy between scattering experiments
and simulations o ers opportunities for new discoveries in membrane physics, as the
length and time scales probed by molecular dynamics (MD) simulations parallel those
of experiments. Here, we describe a coarse-grained MD simulation approach that mim-
ics neutron scattering data from large unilamellar lipid vesicles over a range of bilayer
rigidity. Speci cally, we simulate vesicle form factors and membrane thickness
fluctuations determined from small angle neutron scattering (SANS) and neutron spin echo
(NSE) experiments, respectively. Our simulations accurately reproduce trends from
experiments and lay the groundwork for investigations of more complex membrane
systems.
