An extended dynamical hydration shell around proteins

Simon Ebbinghaus, Joong Kim Seung, Matthias Heyden, Xin Yu, Udo Heugen, Martin Gruebele, David M. Leitner, Martina Havenith

Research output: Contribution to journalArticlepeer-review

565 Scopus citations


The focus in protein folding has been very much on the protein backbone and sidechains. However, hydration waters make comparable contributions to the structure and energy of proteins. The coupling between fast hydration dynamics and protein dynamics is considered to play an important role in protein folding. Fundamental questions of protein hydration include, how far out into the solvent does the influence of the biomolecule reach, how is the water affected, and how are the properties of the hydration water influenced by the separation between protein molecules in solution? We show here that Terahertz spectroscopy directly probes such solvation dynamics around proteins, and determines the width of the dynamical hydration layer. We also investigate the dependence of solvation dynamics on protein concentration. We observe an unexpected nonmonotonic trend in the measured terahertz absorbance of the five helix bundle protein λ*6-85 as a function of the protein: water molar ratio. The trend can be explained by overlapping solvation layers around the proteins. Molecular dynamics simulations indicate water dynamics in the solvation layer around one protein to be distinct from bulk water out to ≈10 Å. At higher protein concentrations such that solvation layers overlap, the calculated absorption spectrum varies non-monotonically, qualitatively consistent with the experimental observations. The experimental data suggest an influence on the correlated water network motion beyond 20 Å, greater than the pure structural correlation length usually observed.

Original languageEnglish (US)
Pages (from-to)20749-20752
Number of pages4
JournalProceedings of the National Academy of Sciences of the United States of America
Issue number52
StatePublished - Dec 26 2007
Externally publishedYes


  • Lambda repressor
  • Molecular modeling
  • Solvation dynamics
  • THz spectroscopy

ASJC Scopus subject areas

  • General


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