二价昆虫神经毒素 Bombolitin II 在二棕榈酰磷脂酰胆碱双层膜中的分子动力学模拟。
Molecular dynamics simulation of Bombolitin II in the dipalmitoylphosphatidylcholine membrane bilayer.
机构信息
Graduate School of Engineering, Yokohama National University, Yokohama, Japan.
出版信息
Biophys J. 2011 Sep 7;101(5):1212-20. doi: 10.1016/j.bpj.2011.07.018.
Abstract
The orientation behavior of Bombolitin II (BLT2) in the dipalmitoylphosphatidylcholine membrane bilayer was investigated by using molecular-dynamics simulation. During the 20-ns simulation, the BLT2 began to tilt and finally reached the angle of 51° from the membrane-normal. The structure of the peptide formed the amphipathic α-helical structure during the entire simulation time. The peptide tilts with its hydrophobic side faced to the hydrophobic core of the bilayer. We analyzed the mechanism of the tilting behavior of the peptide associated with the membrane in detail. The analysis showed that the hydrogen-bond interaction and the electrostatic interaction were found to exist between Lys(12) and a lipid molecule. These interactions are considered to work as an important factor in tilting the peptide to the membrane-normal.
摘要
使用分子动力学模拟研究了 Bombolitin II（BLT2）在二棕榈酰磷脂酰胆碱双层膜中的取向行为。在 20 纳秒的模拟过程中，BLT2 开始倾斜，最终从膜法线达到 51°的角度。在整个模拟过程中，肽形成了两亲性α-螺旋结构。肽以其疏水面朝向双层膜的疏水性核心倾斜。我们详细分析了与膜相关的肽倾斜行为的机制。分析表明，在 Lys（12）和脂质分子之间发现了氢键相互作用和静电相互作用。这些相互作用被认为是将肽倾斜到膜法线的重要因素。
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