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A thorough experimental study of CH/π interactions in water: quantitative structure–stability relationships for carbohydrate/aromatic complexes

机译：水中CH /π相互作用的彻底实验研究：碳水化合物/芳香族复合物的定量结构 - 稳定性关系

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CH/π interactions play a key role in a large variety of molecular recognition processes of biological relevance. However, their origins and structural determinants in water remain poorly understood. In order to improve our comprehension of these important interaction modes, we have performed a quantitative experimental analysis of a large data set comprising 117 chemically diverse carbohydrate/aromatic stacking complexes, prepared through a dynamic combinatorial approach recently developed by our group. The obtained free energies provide a detailed picture of the structure–stability relationships that govern the association process, opening the door to the rational design of improved carbohydrate-based ligands or carbohydrate receptors. Moreover, this experimental data set, supported by quantum mechanical calculations, has contributed to the understanding of the main driving forces that promote complex formation, underlining the key role played by coulombic and solvophobic forces on the stabilization of these complexes. This represents the most quantitative and extensive experimental study reported so far for CH/π complexes in water.
机译：CH /π相互作用在生物相关性的各种分子识别过程中起关键作用。然而，它们的来源和水中的结构决定簇仍然明白很差。为了改善我们对这些重要的相互作用模式的理解，我们对包含117种化学多样化的碳水化合物/芳族堆叠复合物的大数据集进行了定量实验分析，通过我们组最近开发的动态组合方法制备。所获得的自由能提供了控制关联过程的结构稳定关系的详细图片，该关系将门打开到改进的基于碳水化合物的配体或碳水化合物受体的合理设计。此外，这种由量子机械计算支持的实验数据集已经有助于了解促进复杂地层的主要驱动力，强调库仑和溶症轴力在这些配合物的稳定上产生的关键作用。这代表了迄今为止在水中的CH /π复合物报告的最多定量和广泛的实验研究。

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