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首页> 外文会议>International Symposium on Therapeutic Ultrasound >Molecular Dynamics Simulation of Water Pore Formation in Lipid Bilayer Induced by Shock Waves
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Molecular Dynamics Simulation of Water Pore Formation in Lipid Bilayer Induced by Shock Waves

机译：冲击波诱导脂双层水孔形成的分子动力学模拟

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Water molecule penetration into a bilayer hydrophobic region with a shock wave impulse has been investigated using molecular dynamics simulations [Koshiyama et al., AIP Conference Proceedings, 754, 104-106, (2005)]. Here we report results of simulation of spontaneous water pore formation in a bilayer that contains water molecules in the hydrophobic region in an initial state. The bilayers of 128 DPPC lipid and 3655 water molecules with insertion of 392, 784, and 1176 water molecules in the hydrophobic region are simulated. A water pore is spontaneously formed when 1176 water molecules exist in the hydrophobic region. The water pore diameter is estimated to be c.a. 1.9 nm, which is three times larger than that of 5-fluorouracil (5FU) used in cancer treatment.
机译：使用分子动力学模拟研究了用冲击波脉冲进行了冲击波脉冲的水分子渗透到双层疏水区[Koshiyama等，AIP会议课程，754,104-106，（2005）]。在这里，我们在初始状态下报告在含有疏水区域中的水分子的双层中自发水孔形成的模拟结果。模拟了128 dPPC脂质和3655个水分子的双层，其插入疏水区域中的392,784和1176个水分子。当1176水分子存在于疏水区域时，自发地形成水孔。水孔径估计为C.a. 1.9 nm，比癌症治疗中使用的5-氟尿嘧啶（5fu）大的三倍。

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