Original scientific paper
Theoretical ab initio study of the electric field effects on the structure and stability of G:C base pair
Mohanned J. Al-anber
; Physical Department, College of Science, Basrah University, Basrah, Iraq
Zainab S. Abdalla
; Physical Department, College of Science, Basrah University, Basrah, Iraq
Afrodet A. Salih
; Chemical Department, College of Science, Basrah University, Basrah, Iraq
Abstract
The effect of applied external electric field on DNA occurs mostly at high field intensity. The results of a theoretical ab initio study of effects of applied electric field on G:C base pair components are reported. The geometries of the local minima were optimized without the symmetry restrictions by the gradient procedure at density-functional level of the theory and were verified by calculations of the second derivative of energy. The standard CEP-31G basis set was used. The geometrical parameters, relative stability and interaction energies are reported. The electric field mutation could be classified as a multi-point mutation.
Keywords
DFT; DNA; ab initio calculation; electric field effect; mutating
Hrčak ID:
302555
URI
Publication date:
1.10.2008.
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