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首页> 外文期刊>Chemistry: A European journal >Structural elucidation of dendritic host-guest complexes by X-ray crystallography and molecular dynamics Simulations
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Structural elucidation of dendritic host-guest complexes by X-ray crystallography and molecular dynamics Simulations

机译：X射线晶体学和分子动力学模拟阐明树突状主客体复合物的结构

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摘要

The multiple monovalent binding of adamantyl-urea poly(propyleneimine) dendrimers with carboxylic acid-urea guests was investigated using molecular dynamics simulations and Xray crystallography to better understand the structure and behavior of the dynamic multivalent complex in solution. The results from the two methods are consistent and suggest a preferred molecular picture of this complicated aggregate of multiple components. The guest molecules can bind to the dendrimet in a variety of ways although most involve hydrogen-bonding interactions between urea groups of the dendrimer with urea and/or carboxylic acid groups of the guest. In addition, acid-base interactions between the carboxylic acid of the guest and the tertiary amine in the interior of the dendritic host are present. Our proposed structure gives important information about the predominant dynamic interactions between the host and guest and illustrates how they fit together and interact with each other.
机译：利用分子动力学模拟和X射线晶体学研究了金刚烷-脲聚（丙烯亚胺）树枝状聚合物与羧酸-脲客体的多价结合，以更好地理解溶液中动态多价配合物的结构和行为。两种方法的结果是一致的，并显示了这种复杂的多组分聚集体的优选分子图。客体分子可以以各种方式结合到树枝状聚合物上，尽管大多数涉及树枝状聚合物的脲基团与客体的脲和/或羧酸基团之间的氢键相互作用。另外，在树枝状主体内部存在客体的羧酸和叔胺之间的酸碱相互作用。我们提出的结构提供了有关主机和来宾之间主要动态交互的重要信息，并说明了它们如何组合在一起并彼此交互。

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