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Issue 7, 2013
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Urea in aqueous solution studied by quantum mechanical charge field-molecular dynamics (QMCF-MD)

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Abstract

This work presents a quantum mechanical charge field-molecular dynamics (QMCF-MD) simulation of urea in dilute aqueous solution. Detailed data for structure and dynamics are provided and compared to previous works of other groups. Radial and angular distributions are employed, as well as higher degree spatial investigations, two-dimensional particle mapping, volume maps and the previously proposed SLICE formalism. Information on dynamical properties are presented in the form of hydrogen bond correlation functions and mean lifetime analysis based on weighted Voronoi decomposition. Dihedral and tilt/theta angle distributions substantiate the previous findings of other groups, that urea is far from being planar within aqueous solution. In addition to the analysis of the complete hydration shell, several specific regions of hydration have been identified, for which individual analysis has been performed in terms of hydrogen bond lifetime correlation functions and re-orientational times. A decomposition study based on Laguerre tessellation further investigates the structure and dynamics of the individual hydration layers. It is found that urea does not show properties found in the case of typical structure breaking agents, such as Rb+ or Cs+, which is in accordance with spectroscopic data of Rezus and Bakker.

Graphical abstract: Urea in aqueous solution studied by quantum mechanical charge field-molecular dynamics (QMCF-MD)

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Publication details

The article was received on 15 Nov 2012, accepted on 09 Apr 2013 and first published on 10 Apr 2013


Article type: Paper
DOI: 10.1039/C3MB25522K
Citation: Mol. BioSyst., 2013,9, 1864-1876
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    Urea in aqueous solution studied by quantum mechanical charge field-molecular dynamics (QMCF-MD)

    A. K. H. Weiss and T. S. Hofer, Mol. BioSyst., 2013, 9, 1864
    DOI: 10.1039/C3MB25522K

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