Chem
Volume 4, Issue 11, 8 November 2018, Pages 2615-2627
ArticleLarge Hydrogen-Bond Mismatch between TMAO and Urea Promotes Their Hydrophobic Association
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The Bigger Picture
Trimethylamine N-oxide (TMAO) and urea, which are small organic molecules solvated in water, co-exist in cells of marine animals to control the osmotic pressure. TMAO stabilizes protein structure, whereas urea destabilizes it. But, the mechanism of cancellation of the effects due to TMAO and urea is not clear. In this work, we have identified how TMAO and urea interact in water by combining ab initio molecular dynamics simulation, time-resolved infrared spectroscopy, and nuclear magnetic resonance spectroscopy. We show that the interaction between both osmolytes is favored by hydrophobic association.
Graphical Abstract
UN Sustainable Development Goals
SDG14: Life below water
Keywords
osmolyte function
ab initio molecular dynamics simulations
time-resolved infrared spectroscopy
NMR spectroscopy
hydration structure
free energy profile
hydrophobic association
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Present address: Department of Chemistry, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, MA 02139, USA
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