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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Quantum chemical study of carbohydrate-phospholipid interactions
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Quantum chemical study of carbohydrate-phospholipid interactions

机译：碳水化合物-磷脂相互作用的量子化学研究

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摘要

Carbohydrates on host membranes are fundamental to many important biological processes. Here, we seek a basic understanding of the nature of the interactions between carbohydrates and phospholipids to dissect their roles in molecular recognition. A hybrid quantum mechanics/quantum mechanics (QM/QM) scheme with two different levels of treatment was used to explore the conformations and energetics of carbohydrate-phospholipid complexes. We investigate the interactions of two phospholipids (POPC and DOPC) with mannose using density functional theory. Carbohydrate-phospholipid interactions are probed with respect to competing interactions with water. Our hybrid QM/QM approach demonstrates that mannose interactions with phospholipids can result in alterations in charge distributions and conformations of phospholipids. The results clearly reveal the interplay between conventional and nonconventional hydrogen bonding; moreover, nonpolar interactions are shown to be crucial in the recognition and further stabilization of carbohydrate-phospholipid complexes. The influence of the acyl chain on phospholipid headgroup orientation is clearly evident in our investigation. The significance of the conventional OH???O and nonconventional CH???O and CH???C interactions in the stabilization of the intermolecular complexes is deduced from the molecular electron density topology using Bader's atoms-in-molecules theory. Finally, we have compared the QM energies with molecular mechanics energies for the same interactions to aid in the refinement of the all-atom lipid-carbohydrate force fields.
机译：宿主膜上的碳水化合物是许多重要生物学过程的基础。在这里，我们寻求对碳水化合物和磷脂之间相互作用的本质的基本理解，以剖析它们在分子识别中的作用。采用两种不同水平的混合量子力学/量子力学（QM / QM）方案来研究碳水化合物-磷脂复合物的构象和能量学。我们使用密度泛函理论研究了两种磷脂（POPC和DOPC）与甘露糖的相互作用。就与水的竞争性相互作用探讨了碳水化合物-磷脂相互作用。我们的混合QM / QM方法表明，甘露糖与磷脂的相互作用可导致磷脂的电荷分布和构象改变。结果清楚地揭示了常规氢键与非常规氢键之间的相互作用。此外，非极性相互作用被证明对碳水化合物-磷脂复合物的识别和进一步稳定至关重要。酰基链对磷脂头基取向的影响在我们的研究中很明显。使用Bader's分子中分子理论，从分子电子密度拓扑学推论出常规的OH-O和非常规的CH-O和CH-C相互作用在稳定分子间配合物中的重要性。最后，我们将相同相互作用的QM能量与分子力学能量进行了比较，以帮助完善全原子脂质-碳水化合物力场。

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