Water structure and solvation of osmolytes at high hydrostatic pressure: pure water and TMAO solutions at 10 kbar versus 1 bar

Physical Chemistry Chemical Physics : PCCP
Sho ImotoDominik Marx

Abstract

Trimethylamine N-oxide (TMAO) is a protecting osmolyte that stabilizes proteins against both temperature and pressure denaturation. Yet, even the solvation of TMAO itself is not well understood beyond ambient conditions. Here, using ab initio molecular dynamics, we analyze how its solvation structure changes upon compressing its ≈0.5 M aqueous solution from 1 bar to 10 kbar. The neat solvent, liquid water compressed to 10 kbar, is analyzed in detail to provide a meaningful gauge for the pressure-induced solvation changes of the solute. Pure water is shown to prefer to keep four H-bonded water molecules in a locally tetrahedral arrangement up to 10 kbar. The eye-catching shape changes of its oxygen-oxygen radial distribution function, where apparently the entire second peak is shifted into the first one, are traced back to about two more water molecules which are squeezed into the tetrahedral voids that are formed in the first shell by the H-bonded water molecules. These additional molecules increase the coordination number of pure water at 10 kbar significantly, but they are definitely not H-bonded to the central water molecule; rather they are its topological second to fourth H-bonded neighbors. The pressure response of TMAO(a...Continue Reading

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Citations

Apr 17, 2016·The Journal of Chemical Physics·Christoph HölzlStefan M Kast
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Nov 14, 2019·Physical Chemistry Chemical Physics : PCCP·Philipp Schienbein, Dominik Marx
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Feb 20, 2018·Physical Chemistry Chemical Physics : PCCP·Sho ImotoDominik Marx
Sep 11, 2020·Physical Review Letters·Sho Imoto, Dominik Marx
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