模拟酸脂和DNA自组装成结构复合物的模拟
Oded Farago1, Niels Grønbech-Jensen
1Department of Biomedical Engineering, Ben Gurion University, Be'er Sheva 84105, Israel.
Journal of the American Chemical Society
|February 26, 2009
概括
模拟显示了DNA和脂质混合物如何自我组装. 不同的膜硬度和带电的脂质分数产生各种结构,包括一个新的2D方格格子阶段.
科学领域:
- 生物物理学的生物物理.
- 材料科学 材料科学 材料科学
- 计算化学计算化学
背景情况:
- 对于生物和技术应用来说,DNA和脂质的自我组装至关重要.
- 了解控制复杂形成的因素对于控制材料性质至关重要.
研究的目的:
- 通过计算模拟阐明DNA和脂质混合物的自我组装机制.
- 为了研究脂质电荷密度和膜硬度对产生的结构的影响.
主要方法:
- 使用了扩展的诺古奇-塔卡苏隐性溶剂粗粒度模型来测量脂质.
- 引入了以均电荷的棒形式的DNA和不同的脂质电荷分数 (φ(c)) 和膜刚性 (κ(s)).
- 模拟了长时间的动态,以观察中观复合体的演变.
主要成果:
- 观察到在介质带电脂密度下形成状和倒立六角复合体,这取决于膜硬度.
- 由过多的中性脂质 (低φ) 或高电荷密度形成的无序结构,导致膜破裂.
- 发现了一种新阶段,DNA棒和圆柱状小粒形成2D正方形格子,在高φ (c) 和软膜 (κ (s) =0) 处.
结论:
- 脂质电荷密度和膜机械特性是自组装结构的关键决定因素.
- 该研究确定了导致DNA-脂质系统有序,无序和新型格子相的条件.
- 计算建模提供了一种可行的方法,可以在长时间内探索复杂的自我组装动态.
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