Record Details

Synergistic behavior of glycine betaine-urea mixture: A molecular dynamics study

DSpace at IIT Bombay

View Archive Info
 
 
Field Value
 
Title Synergistic behavior of glycine betaine-urea mixture: A molecular dynamics study
 
Creator KUMAR, N
KISHORE, N
 
Subject TRIMETHYLAMINE-N-OXIDE
INDUCED PROTEIN DENATURATION
NATURALLY-OCCURRING OSMOLYTES
AQUEOUS UREA
HYDROPHOBIC INTERACTIONS
LIQUID WATER
FORCE-FIELD
AMINO-ACIDS
SIMULATIONS
SOLVATION
 
Description Glycine betaine (GB) is one of the most important osmolyte which is known to stabilize proteins as well as counteract the denaturing effect of urea. There have been many studies indicating protein stabilization and counteraction of the effect of urea by GB. However, the exact mechanism of counteraction is still debated and is of important research interest. In this study, distribution functions, hydrogen bonds, and energetics were analysed to understand different interactions between GB and urea, and their solvation properties in presence of each other. The results show that in the GB-urea mixture, GB acted as a stronger osmolyte and urea became a weaker denaturing agent than its individual counterparts. The increase in the solvation of urea and GB in GB-urea mixture and their mutual interactions through hydrogen bonding and coulombic energy resulted in more involvement of GB and urea with solvent as well as with themselves. This might result in the increase of the exclusion of GB from protein surface and decrease in the protein-urea interactions in the mixture. This synergistic behavior might be the prime reason for the counteraction of denaturing effect of urea by GB. (C) 2013 AIP Publishing LLC.
 
Publisher AMER INST PHYSICS
 
Date 2014-10-16T05:44:37Z
2014-10-16T05:44:37Z
2013
 
Type Article
 
Identifier JOURNAL OF CHEMICAL PHYSICS, 139(11)
http://dx.doi.org/10.1063/1.4821615
http://dspace.library.iitb.ac.in/jspui/handle/100/15369
 
Language en