  A mesoscale model with molecular resolutions is presented for the
dipalmitoyl-phosphatidylcholine (DPPC) and
1-palmitoyl-2-oleyl-sn-glycero-3-phosphocholine (POPC) monolayer simulations at
the air-water interface using many-body dissipative particle dynamics (MDPD).
The parameterization scheme is rigorously based on reproducing the physical
properties of water and alkane and the interfacial property of the phospholipid
monolayer by comparing with our experimental results. The MDPD model yields a
similar surface pressure-area isotherm as well as the similar pressure-related
morphologies compared with the all-atomistic simulations and experiments.
Moreover, the compressibility modulus, order parameter of lipid tails, and
thickness of the MDPD phospholipid monolayer are quantitatively in line with
the all-atomistic simulations and experiments. This model can also capture the
sensitive changes in the pressure-area isotherms of the mixed DPPC/POPC
monolayers with altered mixed ratios by comparing with the experiments,
indicating that our model scheme is promising in applications for complex
natural phospholipid monolayers. These results demonstrate a significant
improvement on quantitative phospholipid monolayer simulations over the
previous coarse-grained models.
