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首页> 外文期刊>Biophysical Chemistry: An International Journal Devoted to the Physical Chemistry of Biological Phenomena >Molecular dynamics simulations of mechanical stress on oxidized membranes
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Molecular dynamics simulations of mechanical stress on oxidized membranes

机译：氧化膜对机械应力的分子动力学模拟

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Biomembranes are under constant attack of free radicals that may lead to lipid oxidation in conditions of oxidative stress. The products generated during lipid oxidation are responsible for structural and dynamical changes which may jeopardize the membrane function. For instance, the local rearrangements of oxidized lipid molecules may induce membrane rupture. In this study, we investigated the effects of mechanical stress on oxidized phospholipid bilayers (PLBs). Model bilayers were stretched until pore formation (or poration) using non-equilibrium molecular dynamics simulations. We studied single-component homogeneous membranes composed of lipid oxidation products, as well as two-component heterogeneous membranes with coexisting native and oxidized domains. In homogeneous membranes, the oxidation products with —OH and —OOH groups reduced the areal strain required for pore formation, whereas the oxidation product with O group behaved similarly to the native membrane. In heterogeneous membranes composed of oxidized and non-oxidized domains, we tested the hypothesis according to which poration may be facilitated at the domain interface region. However, results were inconclusive due to their large statistical variance and sensitivity to simulation setup parameters. We pointed out important technical issues that need to be considered in future simulations of mechanically-induced poration of heterogeneous membranes. This research is of interest for photodynamic therapy and plasma medicine, because ruptured and intact plasma membranes are experimentally considered hallmarks of necrotic and apoptotic cell death.
机译：生物膜在氧化应激条件下可能导致脂质氧化的自由基持续攻击。在脂质氧化过程中产生的产品负责结构和动态变化，这可能会危及膜功能。例如，氧化脂质分子的局部重排可以诱导膜破裂。在这项研究中，我们研究了机械应力对氧化磷脂双层（PLBS）的影响。使用非平衡分子动力学模拟延伸模型双层延伸至孔形成（或原子）。我们研究了由脂质氧化产物组成的单组分均相膜，以及两组分的异质膜，其具有共存天然和氧化结构域。在均相膜中，具有-OH和-OOH组的氧化产物降低了孔形成所需的面积菌株，而用O基团的氧化产物表现得与天然膜类似。在由氧化和非氧化结构域组成的非均相膜中，我们测试了根据该假设，根据该假设可以在域界面区域方便化。然而，由于它们对模拟设置参数的统计方差和敏感性，结果是不确定的。我们指出了在未来的机械诱导的非均相膜层模拟中需要考虑的重要技术问题。本研究对光动力治疗和血浆药物感兴趣，因为破裂和完整的血浆膜是通过实验估计坏死和凋亡细胞死亡的标志。

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