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In this manuscript, we present a general computational method forcharacterizing the molecular structure of liquid water interfaces as sampledfrom atomistic simulations. With this method, the interfacial structure isquantified based on the statistical analysis of the orientationalconfigurations of interfacial water molecules. The method can be applied togenerate position dependent maps of the hydration properties of heterogeneoussurfaces. We present an application to the characterization of surfacehydrophobicity, which we use to analyze simulations of a hydrated protein. Wedemonstrate that this approach is capable of revealing microscopic details ofthe collective dynamics of a protein hydration shell.

Characterizing Hydration Properties Based on the Orientational Structure of Interfacial Water Molecules