In this work, we present a general computational method for characterizing the molecular structure of liquid water interfaces as sampled from atomistic simulations. With this method, the interfacial structure is quantified based on the statistical analysis of the orientational configurations of interfacial water molecules. The method can be applied to generate position dependent maps of the hydration properties of heterogeneous surfaces. We present an application to the characterization of surface hydrophobicity, which we use to analyze simulations of a hydrated protein. We demonstrate that this approach is capable of revealing microscopic details of the collective dynamics of a protein hydration shell.

中文翻译：

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基于界面水分子的取向结构表征水化性质

在这项工作中，我们提出了一种通用的计算方法，用于表征从原子模拟中采样的液态水界面的分子结构。用这种方法，基于对界面水分子的取向构型的统计分析，定量了界面结构。该方法可以应用于生成异质表面的水合特性的位置相关图。我们提出了表征表面疏水性的应用程序，我们将其用于分析水合蛋白的模拟。我们证明这种方法能够揭示蛋白质水合壳的集体动力学的微观细节。