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A molecular dynamics study based <i>post facto </i>free energy analysis of the binding of bovine angiogenin with UMP and CMP ligands

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Title A molecular dynamics study based post facto free energy analysis of the binding of bovine angiogenin with UMP and CMP ligands
 
Creator Madhusudhan, M S
Vishveshwara, S
Das, Achintya
Kalra, Parul
Jayaram, B
 
Description 27-33
Angiogenin is a protein belonging to the
superfamily of RNase A. The RNase activity of this protein is essential for its
angiogenic activity. Although members of the RNase A family carry out RNase
activity, they differ markedly in their strength and specificity. In this
paper, we address the problem of higher specificity of angiogenin towards
cytosine against

uracil in the first base binding
position. We have carried out extensive nano-second level molecular
dynamics(MD) computer simulations on the native bovine angiogenin and on the
CMP and UMP complexes of this protein in aqueous medium with explicit molecular
solvent. The structures thus generated were subjected to a rigorous free energy
component analysis to arrive at a plausible molecular thermodynamic explanation
for the substrate specificity of angiogenin.
 
Date 2013-07-16T05:36:08Z
2013-07-16T05:36:08Z
2001-04
 
Type Article
 
Identifier 0975-0959 (Online); 0301-1208 (Print)
http://hdl.handle.net/123456789/19794
 
Language en_US
 
Rights CC Attribution-Noncommercial-No Derivative Works 2.5 India
 
Publisher NISCAIR-CSIR, India
 
Source IJBB Vol.38(1-2) [February-April 2001]