A series of atomistic molecular dynamics (MD) simulations were carried out with a hydrated 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC) bilayer with the variation of glucose concentrations from 0 to 30 wt % in the presence of 0.3 M NaCl. The study suggested that although the thickness of the lipid bilayer dropped significantly with the increase in glucose concentration, it expanded laterally at high glucose levels due to the intercalation of glucose between the headgroups of adjacent lipids. We adopted the surface assessment via the grid evaluation method to compute the deviation of the bilayer’s key structural features for the different amounts of glucose present. This suggested that the accumulation of glucose molecules near the headgroups influences the local lipid bilayer undulation and crimping of the lipid tails. We find that the area compressibility modulus increases with the glucose level, causing enhanced bilayer rigidity arising from the slow lateral diffusion of lipids. The restricted lipid motion at high glucose concentrations controls the sustainability of the curved bilayer surface. Calculations revealed that certain orientations of CO−→−$\overrightarrow{\mathrm{CO}}$ of interfacial glucose with the PN−→$\overrightarrow{\mathrm{PN}}$ of lipid headgroups are preferred, which helps the glucose to form direct hydrogen bonds (HBs) with the lipid headgroups. Such lipid–glucose (LG) HBs relax slowly at low glucose concentrations and exhibit a higher lifetime, whereas fast structural relaxation of LG HBs with a shorter lifetime was noticed at a higher glucose level. In contrast, lipid–water (LW) HBs exhibited a higher lifetime at a higher glucose level, which gradually decreased with the glucose level lowering. The study interprets that the glucose concentration-driven LW and LG interactions are mutually inclusive. Our detailed analysis will exemplify small saccharide concentration-driven membrane stabilizing efficiency, which is, in general, helpful for drug delivery study.

中文翻译：

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界面葡萄糖调节水合脂质双层特性：浓度的影响

使用水合 1,2-二肉豆蔻酰-sn-甘油-3-磷酸胆碱 (DMPC) 双层进行了一系列原子分子动力学 (MD) 模拟，其中葡萄糖浓度在 0.3 wt% 的范围内变化。中号氯化钠。研究表明，尽管脂质双层的厚度随着葡萄糖浓度的增加而显着下降，但由于葡萄糖插入相邻脂质的头基之间，它在高葡萄糖水平下横向扩展。我们通过网格评估方法采用表面评估来计算不同葡萄糖含量下双层关键结构特征的偏差。这表明头基附近葡萄糖分子的积累影响了脂质尾部的局部脂质双层波动和卷曲。我们发现面积压缩模量随着葡萄糖水平的增加而增加，导致脂质缓慢横向扩散导致双层刚性增强。高葡萄糖浓度下受限的脂质运动控制着弯曲双层表面的可持续性。计算表明，某些方向一氧化碳-→-$\overrightarrow{\mathrm{CO}}$界面葡萄糖与PN-→$\overrightarrow{\mathrm{PN}}$优选脂质头基，这有助于葡萄糖与脂质头基形成直接氢键(HB)。这种脂质-葡萄糖（LG）HBs在低葡萄糖浓度下缓慢松弛并表现出较高的寿命，而在较高的葡萄糖浓度下观察到具有较短寿命的LG HBs的快速结构松弛。相比之下，脂水（LW）HBs在较高的葡萄糖水平下表现出较长的寿命，并随着葡萄糖水平的降低而逐渐缩短。该研究解释说，葡萄糖浓度驱动的 LW 和 LG 相互作用是相互包容的。我们的详细分析将举例说明小糖浓度驱动的膜稳定效率，这通常有助于药物递送研究。