Extensive molecular dynamics simulations have been performed to study the effect of glyphosate (in their neutral and charged forms, GLYP and GLYP²⁻, respectively) on fully hydrated DiPalmitoylPhosphatidylCholine (DPPC) lipid bilayer. First, we calculated the free energy profile (using the Umbrella Sampling technique) for both states of charge of glyphosate. The minimum value for the free energy for GLYP is ∼−60 kJ mol⁻¹ located at z = ±1.7 nm (from the lipid bilayer center), and there is almost no maximum at the center of the lipid bilayer. By contrast, the minimum for GLYP²⁻ is ∼−35 kJ mol⁻¹ located at z = ± 1.4 nm (from the lipid bilayer center), and the maximum reaches ∼35 kJ mol⁻¹ at the center of the lipid bilayer. Then, different lipid bilayer properties were analyzed for different glyphosate:lipid (G:L) ratios. The mean area per lipid was slightly affected, increasing only 5% (in the presence of glyphosate at high concentrations), which is in agreement with the slight decrease in deuterium order parameters. As for the thickness of the bilayer, it is observed that the state of charge produces opposite effects. On one hand, the neutral state produces an increase in the thickness of the lipid bilayer; on the other, the charged form produces a decrease in the thickness, which not depend linearly on the G:L ratios, either. The orientation of the DPPC head groups is practically unaffected throughout the range of the G:L ratios studied. Finally, the mobility of the lipids of the bilayer is strongly affected by the presence of glyphosate, considerably increasing its lateral diffusion coefficient noteworthy (one order of magnitude), with increasing G:L ratio.

已经进行了广泛的分子动力学模拟，以研究草甘膦（分别处于中性和带电形式，分别为GLYP和GLYP ^2-）对完全水合的DiPalmitoylPhosphatidylCholine（DPPC）脂质双层的影响。首先，我们计算了草甘膦的两种电荷状态的自由能分布（使用伞采样技术）。GLYP的自由能的最小值为〜-60 kJ mol ^-1，位于z  =±1.7 nm（从脂质双层中心开始），并且在脂质双层中心几乎没有最大值。相比之下，GLYP ^2-的最小值位于z  =±1.4 nm（从脂质双层中心开始）处约为-35 kJ mol ^-1，最大值达到约35 kJ mol^-1在脂质双层的中心。然后，针对不同的草甘膦：脂质（G∶L）比率分析了不同的脂质双层性质。每个脂质的平均面积受到轻微影响，仅增加了5％（在高浓度的草甘膦存在下），这与氘级参数的轻微降低是一致的。至于双层的厚度，观察到电荷状态产生相反的作用。一方面，中性状态使脂质双层的厚度增加；另一方面，中性状态使脂质双层的厚度增加。另一方面，带电形式使厚度减小，这也不线性地取决于G∶L比。在所研究的G：L比率范围内，DPPC头基的方向几乎不受影响。最后，