A mesoscale model for quantitative phospholipid monolayer simulations at the air-water interface (2103.15315v1)

Abstract: 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.