Is the first hydration shell of lysozyme of higher density than bulk water?

ABSTRACT: Characterization of the physical properties of protein surface hydration water is critical for understanding protein structure and folding. Here, using molecular dynamics simulation, we provide an explanation of recent x-ray and neutron solution scattering data that indicate that the density of water on the surface of lysozyme is significantly higher than that of bulk water. The simulation-derived scattering profiles are in excellent agreement with the experiment. In the simulation, the 3-A-thick first hydration layer is 15% denser than bulk water. About two-thirds of this increase is the result of a geometric contribution that would also be present if the water was unperturbed from the bulk. The remaining third arises from modification of the water structure and dynamics, involving approx

SUBMITTER: Merzel F 

PROVIDER: S-EPMC122777 | biostudies-literature | 2002 Apr

REPOSITORIES: biostudies-literature