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首页> 外文期刊>Scientific reports. >The complex nature of calcium cation interactions with phospholipid bilayers
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The complex nature of calcium cation interactions with phospholipid bilayers

机译：磷脂双层钙阳离子相互作用的复杂性

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Understanding interactions of calcium with lipid membranes at the molecular level is of great importance in light of their involvement in calcium signaling, association of proteins with cellular membranes, and membrane fusion. We quantify these interactions in detail by employing a combination of spectroscopic methods with atomistic molecular dynamics simulations. Namely, time-resolved fluorescent spectroscopy of lipid vesicles and vibrational sum frequency spectroscopy of lipid monolayers are used to characterize local binding sites of calcium in zwitterionic and anionic model lipid assemblies, while dynamic light scattering and zeta potential measurements are employed for macroscopic characterization of lipid vesicles in calcium-containing environments. To gain additional atomic-level information, the experiments are complemented by molecular simulations that utilize an accurate force field for calcium ions with scaled charges effectively accounting for electronic polarization effects. We demonstrate that lipid membranes have substantial calcium-binding capacity, with several types of binding sites present. Significantly, the binding mode depends on calcium concentration with important implications for calcium buffering, synaptic plasticity, and protein-membrane association.
机译：鉴于它们的钙信号传导，蛋白质与细胞膜的关联和膜融合，理解分子水平钙与脂质膜的相互作用非常重要。我们通过使用具有原子分子动力学模拟的光谱方法的组合来计算这些相互作用。即，脂质囊泡的时间分辨荧光光谱和脂质单层的振动和频谱谱仪用于表征两性离子和阴离子模型脂质组件中钙的局部结合位点，而动态光散射和Zeta电位测量用于脂质的宏观表征含钙环境中的囊泡。为了获得额外的原子级信息，通过分子模拟互补，该分子模拟利用钙离子的精确力场，具有缩放电荷有效地核对电子偏振效应。我们证明脂膜具有大量的钙结合能力，存在几种类型的结合位点。值得注意的是，结合模式取决于钙浓度与钙缓冲，突触塑性和蛋白质 - 膜结合的重要意义。

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