title: Spatial dependence of protein-water collective hydrogen-bond dynamics.
abstract: Using molecular dynamics simulations, we analyze collective vibrations in the hydration water of a small globular protein. We develop tools that allow spatial resolution of correlated protein and water motion, and use them to reveal correlated vibrations that extend up to 10 Å from the protein surface at far-infrared/THz frequencies that are sensitive to the chemical properties of the protein surface. Our results provide the first detailed description of long-range effects on protein hydration water dynamics and highlight the differences between single particle and collective dynamics, which are relevant in interpreting experimental observations.
authors: Department of Chemistry, University of California, Irvine, California 92697-2025, USA.
authors: Matthias
authors: M
authors: Heyden
authors: Douglas J
authors: DJ
authors: Tobias
mesh_terms: D006860:Hydrogen Bonding; D057927:Hydrophobic and Hydrophilic Interactions; D008956:Models, Chemical; D056004:Molecular Dynamics Simulation; D011506:Proteins / Q000737:chemistry*; D014867:Water / Q000737:chemistry*
chemical_list: D011506:Proteins; D014867:Water