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Abstract：
To examine the effects of membrane charge, the electrolyte species and glycosyl on the distribution of negatively charged radical of superoxide anion (·O2-) around the cell membrane, different phospholipid bilayer systems containing ·O2- radicals, different electrolytes and phospholipid bilayers were constructed through Charmm-GUI and Amber16. These systems were equilibrated with molecular dynamics by using Gromacs 5.0.2 to analyze the statistical behaviors of ·O2- near the lipid membrane under different conditions. It was found that in the presence of potassium rather than sodium, the negative charge of the phospholipid membrane is more likely to rarefy the superoxide anion distribution near the membrane surface. Further, the presence of glycosyl significantly reduced the density of ·O2- near the phospholipid bilayer by 78.3% compared with that of the neutral lipid membrane, which may have a significant contribution to reducing the lipid peroxidation from decreasing the ·O2- density near the membrane.
摘要：
为了检查膜电荷的影响，电解质种类和糖基对细胞膜周围带负电的超氧阴离子自由基（·O2-）的分布，含有·O2-自由基的不同磷脂双层系统，通过Charmm-GUI和Amber16构建了不同的电解质和磷脂双层。通过使用Gromacs5.0.2对这些系统进行分子动力学平衡，以分析·O2-在不同条件下在脂质膜附近的统计行为。结果发现，在钾而不是钠的存在下，磷脂膜的负电荷更可能减少膜表面附近的超氧阴离子分布。Further,与中性脂质膜相比，糖基的存在使磷脂双层附近的·O2-的密度显着降低了78.3％，这可能通过降低膜附近的·O2-密度来降低脂质过氧化作用。
