DOI: 10.1063/1.1334678. Water structure changes induced by hydrophobic and polar solutes revealed by simulations and infrared spectroscopy [Penn]

Water structure changes induced by hydrophobic and polar solutes revealed by simulations and infrared spectroscopy

10.1063/1.1334678

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A combination of simulations and Fourier transform infrared spectroscopy was used to examine the effect of three ionic solutes (KCl, NaCl, and KSCN), the polar solute urea, and the osmolyte trimethylamine-N-oxide (TMAO) on a water structure. The ionic solutes increase the mean water–water H-bond angle in their first hydration shell concomitantly shifting the OH stretching mode to higher frequency, and shifting the HOH bending mode to lower frequency. TMAO decreases the mean water–water H-bond angle in its first hydration shell, shifts the OH stretching mode frequency down, and shifting the HOH bending mode frequency up. Urea has no effect on the mean H-bond angle, OH stretch, and HOH bend frequencies. These results can be explained in terms of changes in the relative proportions of two H-bond angle populations: Ionic solutes increase the population of more distorted (larger angle) H bonds relative to the less distorted population, TMAO has the reverse effect, while urea does not affect the H-bond angle probability distribution. The negligible effect of urea on water structure supports the direct binding model for urea-induced protein denaturation.

Bibliography

Sharp, K. A., Madan, B., Manas, E., & Vanderkooi, J. M. (2001). Water structure changes induced by hydrophobic and polar solutes revealed by simulations and infrared spectroscopy. The Journal of Chemical Physics, 114(4), 1791â1796.

Authors 4

Kim A. Sharp (first)
Bhupinder Madan (additional)
Eric Manas (additional)
Jane M. Vanderkooi (additional)

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 10:13 a.m.)
Deposited	1 year, 6 months ago (Feb. 7, 2024, 9:29 a.m.)
Indexed	4 days, 13 hours ago (Aug. 30, 2025, 1:13 p.m.)
Issued	24 years, 7 months ago (Jan. 22, 2001)
Published	24 years, 7 months ago (Jan. 22, 2001)
Published Print	24 years, 7 months ago (Jan. 22, 2001)

Funders 0

None

BibTeX

@article{Sharp_2001, title={Water structure changes induced by hydrophobic and polar solutes revealed by simulations and infrared spectroscopy}, volume={114}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1334678}, DOI={10.1063/1.1334678}, number={4}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Sharp, Kim A. and Madan, Bhupinder and Manas, Eric and Vanderkooi, Jane M.}, year={2001}, month=jan, pages={1791–1796} }

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