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Ca~(2+) Bridging of Apposed Phospholipid Bilayers

机译:Ca〜(2+)桥接的磷脂双层

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摘要

In an effort to provide insight into the mechanism of Ca~(2+)-induced fusion of lipid vesicles, molecular dynamics simulations in the isobaric-isothermal ensemble are used to investigate interactions of Ca~(2+) with apposed lipid bilayers in close proximity. Simulations reveal the formation of a Ca~(2+)-phospholipid "anhydrous complex" between apposed bilayers, whereas similar calculations performed with Na~+ display only complexation between neighboring lipids within the same bilayer. The binding of Ca~(2+) to apposed phospholipids brings large regions of the bilayers into close contact (<4 A), displacing water from phospholipid head groups in the process and creating regions of local dehydration. Dehydration of the apposed bilayers leads to ordering of the phospholipid tails, which is partially disrupted by the presence of Ca~(2+)-phospholipid bridges.
机译:为了提供对Ca〜(2+)诱导的脂质囊泡融合机制的深入了解,在等压-等温集成中的分子动力学模拟用于研究Ca〜(2+)与并置脂质双层的相互作用。接近。模拟显示在并置的双层之间形成Ca〜(2 +)-磷脂“无水复合物”,而用Na〜+进行的类似计算仅显示同一双层内相邻脂质之间的复合。 Ca〜(2+)与所结合的磷脂的结合使双层的大部分区域紧密接触(<4 A),从而在此过程中将水从磷脂头基中置换出并形成局部脱水区域。并置的双层的脱水导致磷脂尾的有序化,其被Ca〜(2 +)-磷脂桥的存在部分破坏。

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