Spatial Layouts of Low‐Entropy Hydration Shells Guide Protein Binding

Measurement of protein hydration shells using a quartz microbalance.

The protein myoglobin is dried on the surface electrodes of a 5 MHz quartz crystal oscillator. As the humidity above the film increases, the protein absorbs water and develops a hydration shell. The oscillator frequency shift measures the mass of absorbed water. Dramatic incremental decreases in the amplitude of vibration are also observed, corresponding to a softening of the protein structure ...

Non-Gaussian statistics of electrostatic fluctuations of hydration shells.

This paper aims to understand the statistics of the electric field produced by water interfacing a non-polar solute of nanometer dimension. We study, by numerical simulations, the interface between SPC/E water and a Kihara solute, which is a hard-sphere core with a Lennard-Jones layer at its surface. The distribution of the interfacial electric field is monitored as a function of the magnitude ...

Water Dynamics in Protein Hydration Shells: The Molecular Origins of the Dynamical Perturbation

Protein hydration shell dynamics play an important role in biochemical processes including protein folding, enzyme function, and molecular recognition. We present here a comparison of the reorientation dynamics of individual water molecules within the hydration shell of a series of globular proteins: acetylcholinesterase, subtilisin Carlsberg, lysozyme, and ubiquitin. Molecular dynamics simulat...

Structure and dynamics of hydration shells ( of proteins )

Ferroelectric hydration shells around proteins: electrostatics of the protein-water interface.

Numerical simulations of hydrated proteins show that protein hydration shells are polarized into a ferroelectric layer with large values of the average dipole moment magnitude and the dipole moment variance. The emergence of the new polarized mesophase dramatically alters the statistics of electrostatic fluctuations at the protein-water interface. The linear response relation between the averag...