Molecular dynamics simulations of the interaction of phospholipid bilayers with polycaprolactone
Molecular dynamics simulations of the interaction of phospholipid bilayers with polycaprolactone
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DOI：
10.1080/08927022.2019.1606425
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发表时间：
2019-07-24
影响因子：
2.1
通讯作者：
Loverde, Sharon M.
中科院分区：
文献类型：
--
作者：
Drenscko, Mihaela;Loverde, Sharon M.
常见的高分子链与细胞膜之间的分子相互作用尚不清楚。分子动力学模拟提供了一种新的工具来描述生物医学应用中常用的可降解聚合物链(如聚己内酯)与模型细胞膜之间相互作用的性质。在这里，我们用全原子和粗粒分子动力学模拟表征了不同链长的单个聚己内酯链与磷脂膜之间的相互作用。我们发现，聚合物链的长度对膜的相互作用性质以及膜的性质都有很大的影响。此外，我们接下来利用分子动力学中的先进采样技术来表征不同聚合物链长(短、中、长)与模型细胞膜的相互作用的二维自由能表面。我们发现，最小自由能从膜-水界面向磷脂膜的疏水核心移动，这是链长的函数。最后，我们用相同长度的聚合物对稍大一些的膜进行了粗粒分子动力学模拟，并将结果与全原子分子动力学模拟进行了比较。这些结果可用于设计聚合物链长和化学成分，以在分子水平上优化它们与细胞膜的相互作用。
The molecular interaction between common polymer chains and the cell membrane is unknown. Molecular dynamics simulations offer an emerging tool to characterise the nature of the interaction between common degradable polymer chains used in biomedical applications, such as polycaprolactone, and model cell membranes. Herein we characterise with all-atomistic and coarse-grained molecular dynamics simulations the interaction between single polycaprolactone chains of varying chain lengths with a phospholipid membrane. We find that the length of the polymer chain greatly affects the nature of interaction with the membrane, as well as the membrane properties. Furthermore, we next utilise advanced sampling techniques in molecular dynamics to characterise the two-dimensional free energy surface for the interaction of varying polymer chain lengths (short, intermediate, and long) with model cell membranes. We find that the free energy minimum shifts from the membrane-water interface to the hydrophobic core of the phospholipid membrane as a function of chain length. Finally, we perform coarse-grained molecular dynamics simulations of slightly larger membranes with polymers of the same length and characterise the results as compared with all-atomistic molecular dynamics simulations. These results can be used to design polymer chain lengths and chemistries to optimise their interaction with cell membranes at the molecular level.