Analysis of Water and Hydrogen Bond Dynamics at the Surface of an Antifreeze Protein
Joint Authors
Leitner, David M.
Xu, Yao
Gnanasekaran, Ramachandran
Source
Journal of Atomic, Molecular, and Optical Physics
Issue
Vol. 2012, Issue 2012 (31 Dec. 2012), pp.1-6, 6 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2012-05-14
Country of Publication
Egypt
No. of Pages
6
Main Subjects
Abstract EN
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.
American Psychological Association (APA)
Xu, Yao& Gnanasekaran, Ramachandran& Leitner, David M.. 2012. Analysis of Water and Hydrogen Bond Dynamics at the Surface of an Antifreeze Protein. Journal of Atomic, Molecular, and Optical Physics،Vol. 2012, no. 2012, pp.1-6.
https://search.emarefa.net/detail/BIM-447569
Modern Language Association (MLA)
Xu, Yao…[et al.]. Analysis of Water and Hydrogen Bond Dynamics at the Surface of an Antifreeze Protein. Journal of Atomic, Molecular, and Optical Physics No. 2012 (2012), pp.1-6.
https://search.emarefa.net/detail/BIM-447569
American Medical Association (AMA)
Xu, Yao& Gnanasekaran, Ramachandran& Leitner, David M.. Analysis of Water and Hydrogen Bond Dynamics at the Surface of an Antifreeze Protein. Journal of Atomic, Molecular, and Optical Physics. 2012. Vol. 2012, no. 2012, pp.1-6.
https://search.emarefa.net/detail/BIM-447569
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-447569