Issue 35, 2016

Rotational dynamics of water molecules near biological surfaces with implications for nuclear quadrupole relaxation

Abstract

Based on Molecular Dynamics simulations of two different systems, the protein ubiquitin dissolved in water and an AOT reverse micelle, we present a broad analysis of the single particle rotational dynamics of water. A comprehensive connection to NQR, which is a prominent experimental method in this field, is developed, based on a reformulation of its theoretical framework. Interpretation of experimental NQR results requires a model which usually assumes that the NQR experiences retardation only in the first hydration shell. Indeed, the present study shows that this first-shell model is correct. Moreover, previous experimental retardation factors are quantitatively reproduced. All of this is seemingly contradicted by results of other methods, e.g., dielectric spectroscopy, responsible for a long-standing debate in this field. Our detailed analysis shows that NQR omits important information contained in overall water dynamics, most notably, the retardation of the water dipole axis in the electric field exerted by a biological surface.

Graphical abstract: Rotational dynamics of water molecules near biological surfaces with implications for nuclear quadrupole relaxation

Article information

Article type
Paper
Submitted
08 Jun 2016
Accepted
03 Aug 2016
First published
18 Aug 2016

Phys. Chem. Chem. Phys., 2016,18, 24620-24630

Rotational dynamics of water molecules near biological surfaces with implications for nuclear quadrupole relaxation

D. Braun, M. Schmollngruber and O. Steinhauser, Phys. Chem. Chem. Phys., 2016, 18, 24620 DOI: 10.1039/C6CP04000D

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