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

Content Provider	Royal Society of Chemistry (RSC)
Author	Weiss, Alexander K. H. Hofer, Thomas S.
Copyright Year	2013
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.
Starting Page	1864
Ending Page	1876
Page Count	13
File Format	HTM / HTML PDF
ISSN	1742206X
Volume Number	9
Issue Number	7
Journal	Molecular BioSystems
DOI	10.1039/c3mb25522k
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Urea Vacuum angle Tessellation Voronoi diagram Laguerre polynomials Bakker Quantum mechanics Laguerre Hydrogen bond
Content Type	Text
Resource Type	Article
Subject	Molecular Biology Biotechnology

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