Shin Sucheol, Willard Adam P
Department of Chemistry, Massachusetts Institute of Technology , Cambridge, Massachusetts 02139, United States.
J Chem Theory Comput. 2018 Feb 13;14(2):461-465. doi: 10.1021/acs.jctc.7b00898. Epub 2018 Jan 2.
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.
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得到的液态水界面的分子结构。通过这种方法，基于对界面水分子取向构型的统计分析来量化界面结构。该方法可用于生成异质表面水化性质的位置依赖性图谱。我们展示了其在表面疏水性表征方面的应用，并用它来分析一个水合蛋白质的模拟结果。我们证明这种方法能够揭示蛋白质水化壳集体动力学的微观细节。
