Please use this identifier to cite or link to this item: https://doi.org/10.1063/1.2969811
Title: Water in hydrated orthorhombic lysozyme crystal: Insight from atomistic simulations
Authors: Hu, Z.
Jiang, J. 
Sandler, S.I.
Issue Date: 2008
Source: Hu, Z., Jiang, J., Sandler, S.I. (2008). Water in hydrated orthorhombic lysozyme crystal: Insight from atomistic simulations. Journal of Chemical Physics 129 (7) : -. ScholarBank@NUS Repository. https://doi.org/10.1063/1.2969811
Abstract: Biologically important water in orthorhombic lysozyme crystal is investigated using atomistic simulations. A distinct hydration shell surrounding lysozyme molecules is found from the number distribution of water molecules. While the number of water molecules in the hydration shell increases, the percentage decreases as the hydration level rises. Adsorption of water in the lysozyme crystal shows type-IV behavior. At low hydration levels, water molecules primarily intercalate the minor pores and cavity in the crystal due to the strong affinity between protein and water. At high hydration levels, the major pores are filled with liquidlike water as capillary condensation occurs. A type-H4 hysteresis loop is observed in the adsorption and desorption isotherms. The locations of the water molecules identified from simulation match fairly well with the experimentally determined crystallographic hydration sites. As observed in experiment, water exhibits anomalous subdiffusion because of the geometric restrictions and interactions of protein. With increasing hydration level, this anomaly is reduced and the diffusion of water tends to progressively approach normal Brownian diffusion. The flexibility of protein framework slightly enhances water mobility, but this enhancement decreases with increasing hydration level. © 2008 American Institute of Physics.
Source Title: Journal of Chemical Physics
URI: http://scholarbank.nus.edu.sg/handle/10635/64789
ISSN: 00219606
DOI: 10.1063/1.2969811
Appears in Collections:Staff Publications

Show full item record
Files in This Item:
There are no files associated with this item.

SCOPUSTM   
Citations

8
checked on Dec 7, 2017

WEB OF SCIENCETM
Citations

8
checked on Nov 22, 2017

Page view(s)

34
checked on Dec 11, 2017

Google ScholarTM

Check

Altmetric


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.