Coincidence of dynamical transitions in a soluble protein and its hydration water: direct measurements by neutron scattering and MD simulations

J Am Chem Soc. 2008 Apr 9;130(14):4586-7. doi: 10.1021/ja710526r. Epub 2008 Mar 14.


The coupling between protein dynamics and hydration-water dynamics was assessed by perdeuteration, temperature-dependent neutron scattering, and molecular dynamics simulations. Mean square displacements of water and protein motions both show a broad transition at 220 K and are thus coupled. In particular, the protein dynamical transition appears to be driven by the onset of hydration-water translational motion.

Publication types

  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Carrier Proteins / chemistry*
  • Computer Simulation
  • Deuterium / chemistry
  • Maltose-Binding Proteins
  • Neutron Diffraction / methods
  • Temperature
  • Water / chemistry*


  • Carrier Proteins
  • Maltose-Binding Proteins
  • Water
  • Deuterium