空气-水界面定量磷脂单层模拟的介观模型
A mesoscale model for quantitative phospholipid monolayer simulations at the air-water interface
AI总结：
本文提出一种基于多体耗散粒子动力学的介观模型，用于定量模拟空气-水界面磷脂单层，与实验和全原子模拟一致，并适用于混合磷脂体系。
摘要：
本文提出了一种具有分子分辨率的介观模型，用于在空气-水界面处使用多体耗散粒子动力学（MDPD）进行二棕榈酰磷脂酰胆碱（DPPC）和1-棕榈酰-2-油酰-sn-甘油-3-磷酸胆碱（POPC）单层模拟。参数化方案严格基于重现水和烷烃的物理性质以及磷脂单层的界面性质，并与我们的实验结果进行比较。与全原子模拟和实验相比，MDPD模型产生了相似的表面压力-面积等温线以及相似的压力相关形貌。此外，MDPD磷脂单层的压缩模量、脂质尾部有序参数和厚度与全原子模拟和实验定量一致。通过与实验比较，该模型还能捕捉不同混合比例下DPPC/POPC混合单层压力-面积等温线的敏感变化，表明我们的模型方案在复杂天然磷脂单层应用中具有前景。这些结果表明，与之前的粗粒化模型相比，定量磷脂单层模拟有了显著改进。
英文摘要：
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.
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