Shih Amy Y, Sligar Stephen G, Schulten Klaus
Biophys J. 2008 Jun;94(12):L87-9. doi: 10.1529/biophysj.108.131581. Epub 2008 Mar 28.
In the absence of atomic structures of high-density lipoproteins in their lipid-bound states, many molecular models have been produced based on experimental data. Using molecular dynamics, we show that a recently proposed "solar-flares" model of discoidal high-density lipoprotein is implausible. Our simulations show a collapse of the protruding solar-flare loops and a notable protein rearrangement due to an energetically unfavorable orientation of the hydrophobic protein surface toward the aqueous solvent.
由于缺乏处于脂质结合状态的高密度脂蛋白的原子结构，人们基于实验数据构建了许多分子模型。利用分子动力学，我们发现最近提出的盘状高密度脂蛋白的“太阳耀斑”模型是不合理的。我们的模拟显示，由于疏水蛋白表面朝向水性溶剂的取向在能量上不利，突出的太阳耀斑环会发生塌陷，并且蛋白质会发生显著重排。
