IIIT Hyderabad Publications |
|||||||||
|
A Theoretical Study on Interaction of Small Gold Clusters Aun (n = 4, 6, 8) with xDNA Base PairsAuthors: Purshotam Sharma,Sitansh Sharma,Abhijit Mitra,Harjinder Singh Journal: Published online in Journal of Biomolecular Structure and Dynamics, Vol. 27, August 2009, p 65-82 Date: 2009-06-05 Report no: IIIT/TR/2009/83 AbstractxDNA constitutes a novel class of size expanded synthetic nucleic acids in which one of the bases of the base pairs is larger than the natural DNA bases. These expanded bases are called x-bases. In this paper, we investigate the hydrogen bonding characteristics and relevant molecular properties of model complexes (xAT)Aun, (xTA)Aun, (xGC)Aun, and (xCG)Aun (n = 4, 6, 8) consisting of xDNA base pairs and gold clusters, in order to study the nature of gold-xDNA binding. We offer detailed characterization of their different aspects, viz., structural, electronic and spectroscopic, effect of gold cluster size, aromaticity, and planarity using quantum mechanics based density functional theory (DFT). Significant charge transfer is seen between the gold clusters and x-base pairs. Gold complexation is found to affect the interbase hydrogen bonding in these complexes. In addition to anchor bonds, XHAu type of hydrogen bonding interactions are also found to contribute to the gold-base pair binding in these complexes. Full article: pdf Centre for Computational Natural Sciences and Bioinformatics |
||||||||
Copyright © 2009 - IIIT Hyderabad. All Rights Reserved. |