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

J. Nathan Scott, Nathaniel Nucci, Jane M. Vanderkooi

Research output: Contribution to journalArticle

47 Citations (Scopus)

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 2 O/95% D 2 O 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.

Original languageEnglish (US)
Pages (from-to)10939-10948
Number of pages10
JournalJournal of Physical Chemistry A
Volume112
Issue number43
DOIs
StatePublished - Oct 30 2008
Externally publishedYes

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Denaturation
biopolymer denaturation
Guanidine
Cations
cations
Water
guanidines
water
Proteins
Molecules
Charge distribution
Solvation
charge distribution
Stretching
solvation
molecules
Fourier transforms
Hydrogen bonds
infrared spectra
Infrared radiation

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

Cite this

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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 2 O/95{\%} D 2 O 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.",
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Changes in water structure induced by the guanidinium cation and implications for protein denaturation. / Scott, J. Nathan; Nucci, Nathaniel; Vanderkooi, Jane M.

In: Journal of Physical Chemistry A, Vol. 112, No. 43, 30.10.2008, p. 10939-10948.

Research output: Contribution to journalArticle

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