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

Literature Information

Publication Date 2016-08-18
DOI 10.1039/C6CP04000D
Impact Factor 3.676
Authors

Daniel Braun, Michael Schmollngruber, Othmar Steinhauser


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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.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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