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Interpretation of the molecular mechanism of the electroporation induced by symmetrical bipolar picosecond pulse trains.
Biochimica et Biophysica Acta (BBA) - Biomembranes ( IF 2.8 ) Pub Date : 2020-02-11 , DOI: 10.1016/j.bbamem.2020.183213 Jingchao Tang 1 , Jialu Ma 2 , Lianghao Guo 2 , Kaicheng Wang 2 , Yang Yang 2 , Wenfei Bo 2 , Lixia Yang 3 , Zhao Wang 2 , Haibo Jiang 4 , Zhe Wu 2 , Baoqing Zeng 2 , Yubin Gong 2
Biochimica et Biophysica Acta (BBA) - Biomembranes ( IF 2.8 ) Pub Date : 2020-02-11 , DOI: 10.1016/j.bbamem.2020.183213 Jingchao Tang 1 , Jialu Ma 2 , Lianghao Guo 2 , Kaicheng Wang 2 , Yang Yang 2 , Wenfei Bo 2 , Lixia Yang 3 , Zhao Wang 2 , Haibo Jiang 4 , Zhe Wu 2 , Baoqing Zeng 2 , Yubin Gong 2
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Picosecond pulse trains (psPTs) are emerging as a new characteristic diagnostic and therapeutic tool in biomedical fields. To specifically determine the stimulus provided to cells, in this article, we use a molecular dynamics (MD) model to show the molecular mechanisms of electroporation induced by symmetrical bipolar psPTs and predict a bipolar cancellation for the studied picosecond pulses. Electric field conditions that do not cause electroporation reveal that the interfacial water molecules continuously flip and redirect as the applied bipolar psPT reverses, and the molecules cannot keep moving in one direction or leave the lipid-water interface. Based on our simulation results, we determine the threshold for electroporation with symmetrical bipolar psPTs. For a fixed electric field intensity, a lower repetition frequency leads to more rapid electroporation. For a fixed repetition frequency, a higher electric field intensity leads to more rapid electroporation. We found that the water dipole relaxation time decreases as the electric field magnitude increases. Additionally, the influences of the symmetrical bipolar psPT intensity and frequency on the pore formation time are presented. Discrete nanoscale pores can form with the applied psPT at terahertz (THz) repetition frequency. When the psPT amplitude increases or the frequency decreases, the number of water bridges will increase. Moreover, for the first time, the molecular mechanism of bipolar cancellation for the studied picosecond pulse is discussed preliminarily. Our results indicate that the influence of the unipolar picosecond pulse on the interfacial water dipoles will accumulate in one direction, but the bipolar picosecond pulse does not cause this effect.
中文翻译：
解释对称双极皮秒脉冲序列诱导的电穿孔的分子机理。
皮秒脉冲序列（psPT）逐渐成为生物医学领域中一种新型的特征性诊断和治疗工具。为了具体确定提供给细胞的刺激，在本文中，我们使用分子动力学（MD）模型显示对称双极性psPT诱导的电穿孔的分子机制，并预测所研究的皮秒脉冲的双极性抵消。不会引起电穿孔的电场条件表明，随着所施加的双极性psPT反转，界面水分子会连续翻转并重新定向，并且分子无法继续沿一个方向移动或离开脂质-水界面。根据我们的模拟结果，我们确定对称双极性psPT电穿孔的阈值。对于固定的电场强度，较低的重复频率可导致更快的电穿孔。对于固定的重复频率，较高的电场强度会导致更快的电穿孔。我们发现水偶极子弛豫时间随电场强度的增加而减小。此外，提出了对称双极psPT强度和频率对孔形成时间的影响。施加的psPT可以以太赫兹（THz）重复频率形成离散的纳米级孔。当psPT幅度增加或频率降低时，水桥的数量将增加。此外，首次对所研究的皮秒脉冲的双极抵消的分子机理进行了初步讨论。
更新日期：2020-02-11
中文翻译：
解释对称双极皮秒脉冲序列诱导的电穿孔的分子机理。
皮秒脉冲序列（psPT）逐渐成为生物医学领域中一种新型的特征性诊断和治疗工具。为了具体确定提供给细胞的刺激，在本文中，我们使用分子动力学（MD）模型显示对称双极性psPT诱导的电穿孔的分子机制，并预测所研究的皮秒脉冲的双极性抵消。不会引起电穿孔的电场条件表明，随着所施加的双极性psPT反转，界面水分子会连续翻转并重新定向，并且分子无法继续沿一个方向移动或离开脂质-水界面。根据我们的模拟结果，我们确定对称双极性psPT电穿孔的阈值。对于固定的电场强度，较低的重复频率可导致更快的电穿孔。对于固定的重复频率，较高的电场强度会导致更快的电穿孔。我们发现水偶极子弛豫时间随电场强度的增加而减小。此外，提出了对称双极psPT强度和频率对孔形成时间的影响。施加的psPT可以以太赫兹（THz）重复频率形成离散的纳米级孔。当psPT幅度增加或频率降低时，水桥的数量将增加。此外，首次对所研究的皮秒脉冲的双极抵消的分子机理进行了初步讨论。
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