蜂毒肽从膜结合态到跨膜态重定向的自由能垒
Free energy barrier for melittin reorientation from a membrane-bound state to a transmembrane state
摘要：
蜂毒肽抗微生物肽在磷脂膜孔形成中的重要步骤是肽从表面重新取向成跨膜构象。在这项工作中，我们进行伞形采样模拟计算的平均力（PMF）的蜂毒肽从表面结合状态到跨膜状态的重新定位的潜力，并提供一个分子水平的洞察了解肽和脂质的性质，影响自由能垒的存在。计算肽与脂质（P/L）比为1/128和4/128时的PMF。我们观察到，当P/L比增加时，自由能垒降低。此外，我们研究的合作效应，特别是我们调查的障碍是较小的第二个蜂毒肽的重新定位，鉴于另一个相邻的蜂毒肽已经在跨膜状态。我们观察到，在这种情况下，PMF曲线的势垒确实降低了，从而证实了合作效应的存在。
英文摘要：
An important step in a phospholipid membrane pore formation by melittin antimicrobial peptide is a reorientation of the peptide from a surface into a transmembrane conformation. In this work we perform umbrella sampling simulations to calculate the potential of mean force (PMF) for the reorientation of melittin from a surface-bound state to a transmembrane state and provide a molecular level insight into understanding peptide and lipid properties that influence the existence of the free energy barrier. The PMFs were calculated for a peptide to lipid (P/L) ratio of 1/128 and 4/128. We observe that the free energy barrier is reduced when the P/L ratio increased. In addition, we study the cooperative effect; specifically we investigate if the barrier is smaller for a second melittin reorientation, given that another neighboring melittin was already in the transmembrane state. We observe that indeed the barrier of the PMF curve is reduced in this case, thus confirming the presence of a cooperative effect.
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