Complementary electrostatics for the study of DNA base-pair interactions

Gadre, Shridhar R. ; Pundlik, Savita S. (1997) Complementary electrostatics for the study of DNA base-pair interactions Journal of Physical Chemistry B, 101 (16). pp. 3298-3303. ISSN 1089-5647

Full text not available from this repository.

Official URL:

Related URL:


The complementary "lock and key" patterns of weakly interacting molecules are explored by mapping the topography of respective molecular electrostatic potentials (MESP). A new model, viz., electrostatic potential for intermolecular complexation (EPIC), which incorporates such MESP features, has been employed for studying interactions between DNA base pairs. A wide variety of pairs of bases involving adenine (A), guanine (G), and cytosine (C) are chosen as test cases. The interaction energy within the EPIC model is expressed as (½){∑VA,iqB,i + ∑VB,iqA,i}, where VA,i is the MESP value due to A at the ith atom of molecule B and qB,i is the MESP-derived charge at this site. The interaction energies and geometrical parameters obtained by this model agree remarkably well with the corresponding literature values obtained by full geometry optimization at the ab initio level. Being intuitively appealing and simple in application, the EPIC model seems to have the potential of being a good predictive tool for investigating weak intermolecular interactions.

Item Type:Article
Source:Copyright of this article belongs to American Chemical Society.
ID Code:10420
Deposited On:03 Nov 2010 16:33
Last Modified:31 May 2011 10:04

Repository Staff Only: item control page