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

TL;DR

This paper introduces a computational approach to analyze the molecular structure of interfacial water, enabling detailed mapping of hydration properties and surface hydrophobicity, with applications to protein hydration shells.

Contribution

The study presents a novel statistical method for characterizing interfacial water structure from simulations, revealing microscopic hydration dynamics.

Findings

Method effectively maps hydration properties on heterogeneous surfaces.

Application to proteins uncovers detailed hydration shell dynamics.

Approach distinguishes between different surface hydrophobicities.

Abstract

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.