title: Coincidence of dynamical transitions in a soluble protein and its hydration water: direct measurements by neutron scattering and MD simulations.
abstract: 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.
authors.affiliation: Laboratoire de Biophysique Moléculaire, Institut de Biologie Structurale, Jean Pierre EBEL, 41 rue Jules Horowitz, F-38027 Grenoble, France.
authors.forename: Kathleen
authors.initials: K
authors.lastname: Wood
authors.forename: Andreas
authors.initials: A
authors.lastname: Frölich
authors.forename: Alessandro
authors.initials: A
authors.lastname: Paciaroni
authors.forename: Martine
authors.initials: M
authors.lastname: Moulin
authors.forename: Michael
authors.initials: M
authors.lastname: Härtlein
authors.forename: Giuseppe
authors.initials: G
authors.lastname: Zaccai
authors.forename: Douglas J
authors.initials: DJ
authors.lastname: Tobias
authors.forename: Martin
authors.initials: M
authors.lastname: Weik
mesh_terms: D002352:Carrier Proteins / Q000737:chemistry*; D003198:Computer Simulation; D003903:Deuterium / Q000737:chemistry; D058619:Maltose-Binding Proteins; D033363:Neutron Diffraction / Q000379:methods; D013696:Temperature; D014867:Water / Q000737:chemistry*
chemical_list: D002352:Carrier Proteins; D058619:Maltose-Binding Proteins; D014867:Water; D003903:Deuterium