Since chromatographic separation is a dynamic process, with the interactions between the drug and the chiral stationary phase mediated by the solvent, no single interacting structure, such as could be found by minimizing the energy, could possibly describe and account for the ratio of residence times in the chromatographic column for the enantiomeric pair. We describe the use of explicit‐solvent fully atomistic molecular dynamics simulations, permitting all the interactions between the atoms constituting the chiral stationary phase, solvent molecules and the drug molecule. This allows us to better understand the molecular dynamic chiral recognition that provides the discrimination, which results in the separation of enantiomers by high performance liquid chromatography. It also provides a means of predicting, for a given set of conditions, which enantiomer elutes first and an estimate of the expected separation factor. In this review, we consider the use of molecular dynamics toward this understanding and prediction.

中文翻译：

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HPLC中界面过程对映体分离的分子动力学模拟

由于色谱分离是一个动态过程，药物与手性固定相之间的相互作用是由溶剂介导的，因此没有任何单一的相互作用结构（例如通过使能量最小化可以发现）可以描述和解释停留时间的比率在对映体对的色谱柱中。我们描述了显式溶剂完全原子化分子动力学模拟的使用，允许构成手性固定相的原子，溶剂分子和药物分子之间的所有相互作用。这使我们能够更好地理解提供区分的分子动力学手性识别，从而通过高效液相色谱法分离对映异构体。它还提供了一种针对给定条件预测的方法，对映体先洗脱，然后估算预期的分离因子。在这篇综述中，我们考虑将分子动力学用于这种理解和预测。