  In this manuscript, 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.
