Publication Type
Journal
Journal Name
Physical Review Letters
Publication Date
Page Number
238102
Volume
108
Issue
23
Abstract
The effect of surface hydration water on internal protein motion is of fundamental interest in molecular biophysics. Here, by decomposing the picosecond to nanosecond atomic motion in molecular dynamics simulations of lysozyme at different hydration levels into three components—localized single-well diffusion, methyl group rotation, and nonmethyl jumps—we show that the effect of surface hydration is mainly to increase the volume of the localized single-well diffusion. These diffusive motions are coupled in such a way that the hydration effect propagates from the protein surface into the dry core.
