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J Phys Chem A. 2008 Oct 30;112(43):10939-48. doi: 10.1021/jp8058239. Epub 2008 Oct 8.

Changes in water structure induced by the guanidinium cation and implications for protein denaturation.

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1
Institute of Physical Chemistry and Chemical Physics, Slovak University of Technology in Bratislava, Radlinského 9, SK-812 37 Bratislava, Slovak Republic. vanderko@mail.med.upenn.edu

Abstract

The effect of the guanidinium cation on the hydrogen bonding strength of water was analyzed using temperature-excursion Fourier transform infrared spectra of the OH stretching vibration in 5% H 2O/95% D 2O solutions containing a range of different guanidine-HCl and guanidine-HBr concentrations. Our findings indicate that the guanidinium cation causes the water H-bonds in solution to become more linear than those found in bulk water, and that it also inhibits the response of the H-bond network to increased temperature. Quantum chemical calculations also reveal that guanidinium affects both the charge distribution on water molecules directly H-bonded to it as well as the OH stretch frequency of H-bonds in which that water molecule is the donor. The implications of our findings to hydrophobic solvation and protein denaturation are discussed.

PMID:
18839935
PMCID:
PMC2646201
DOI:
10.1021/jp8058239
[Indexed for MEDLINE]
Free PMC Article
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