Journal of Atomic, Molecular, and Optical Physics
Volume 2012 (2012), Article ID 125071, 6 pages
Analysis of Water and Hydrogen Bond Dynamics at the Surface of an Antifreeze Protein
Department of Chemistry and Chemical Physics Program, University of Nevada, Reno, NV 89557, USA
Received 14 December 2011; Accepted 7 March 2012
Academic Editor: Keli Han
Copyright © 2012 Yao Xu et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
We examine dynamics of water molecules and hydrogen bonds at the water-protein interface of the wild-type antifreeze protein from spruce budworm Choristoneura fumiferana and a mutant that is not antifreeze active by all-atom molecular dynamics simulations. Water dynamics in the hydration layer around the protein is analyzed by calculation of velocity autocorrelation functions and their power spectra, and hydrogen bond time correlation functions are calculated for hydrogen bonds between water molecules and the protein. Both water and hydrogen bond dynamics from subpicosecond to hundred picosecond time scales are sensitive to location on the protein surface and appear correlated with protein function. In particular, hydrogen bond lifetimes are longest for water molecules hydrogen bonded to the ice-binding plane of the wild type, whereas hydrogen bond lifetimes between water and protein atoms on all three planes are similar for the mutant.