论文标题
使用加权合奏方法在DOPC/DOPG（4：1）跨DOPC/DOPG（4：1）的易位
Translocation of a single Arg9 peptide across a DOPC/DOPG(4:1) model membrane using the weighted ensemble method
论文作者
论文摘要
很难观察到在全部原子分子动力学（MD）模拟中，在短时标准（例如，几百ns）内的细胞穿透肽（CPP）的自发易位，因为常规CPP易位所需的时间在分钟或以上。在这项工作中，我们通过使用加权集合（WE）方法，在DOPC/DOPG（4：1）模型膜上报告了单个ARG $ _9 $（R9）的自发转运。我们确定水分子和arg $ _9 $的方向如何在易位中发挥作用。我们还展示了如何将脂质分子与arg $ _9 $一起运输。此外，我们使用伞采样介绍了整个膜上易位的自由能配置文件，并表明单个arg $ _9 $易位在能量上是不利的。我们希望我们的方法可以帮助研究CPP与MD模拟方法中各种模型膜的相互作用。
It is difficult to observe a spontaneous translocation of cell-penetrating peptides(CPPs) within a short time scale (e.g., a few hundred ns) in all-atom molecular dynamics(MD) simulations because the time required for the translocation of usual CPPs is on the order of minutes or so. In this work, we report a spontaneous translocation of a single Arg$_9$(R9) across a DOPC/DOPG(4:1) model membrane within an order of a few tens ns scale by using the weighted ensemble(WE) method. We identify how water molecules and the orientation of Arg$_9$ play a role in translocation. We also show how lipid molecules are transported along with Arg$_9$. In addition, we present free energy profiles of the translocation across the membrane using umbrella sampling and show that a single Arg$_9$ translocation is energetically unfavorable. We expect that the WE method can help study interactions of CPPs with various model membranes within MD simulation approaches.
