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Theoretical investigation of the Structure of Cyclodextrin Tubules

机译：环糊精微管结构的理论研究

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Structural studies of cyclodextrins (CDs) tubules are of particular interest for diverse applications related to organic tubules in general, and yet there is little experimental data about their 3D structure and mode of structuration. In our theoretical work, we investigated the arrangement of non-covalent CD tubules by considering three different strategies: an analysis of the compounds present in the Cambridge Structural Database, simulated annealing simulations to compare the relative stability of different tubular arrangements, and an incremental building process of tubules by classical molecular dynamics (MD). Regarding β-CDs, the three analyses indicated a head-to-head (HH) formation in aqueous solution, while γ-CDs preferred head-to-head-to-tail (HHTH) triplet as repeating units. As well, incremental building suggested that different arrangements of close potential energy could co-exist for γ-CDs. The obtained tubular structures were further used to study the location and interactions of water molecules included in the tubules and to model inclusion complexes with diphenylpolyenes through MD simulations.
机译：一般而言，环糊精（CDs）小管的结构研究对于与有机小管相关的各种应用特别感兴趣，但是关于其3D结构和结构化模式的实验数据很少。在我们的理论工作中，我们通过考虑三种不同的策略来研究非共价CD小管的排列：对剑桥结构数据库中存在的化合物的分析，模拟退火模拟以比较不同管状排列的相对稳定性以及逐步建造通过经典分子动力学（MD）进行肾小管的形成过程。关于β-CD，这三项分析表明在水溶液中会形成头对头（HH），而γ-CD则更喜欢头对尾（HHTH）三联体作为重复单元。同样，增量构建表明γ-CD可以并存不同的接近势能布置。所得的管状结构进一步用于研究小管中所包含的水分子的位置和相互作用，并通过MD模拟来模拟包含二苯多烯的包合物。

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