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FIZIKA A 17 (2008) 4 , 151-158
 
THEORETICAL AB INITIO STUDY OF THE ELECTRIC FIELD EFFECTS
ON THE STRUCTURE
AND STABILITY OF G:C BASE PAIR
MOHANNED J. AL-ANBERa, ZAINAB S. ABDALLAb and AFRODET A. SALIHb
aPhysical Department, College of Science, Basrah University, Basrah, Iraq
bChemical Department, College of Science, Basrah University, Basrah, Iraq
Received 27 May 2008; Accepted 17 December 2008
Online 12 February 2009
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.
PACS numbers: 87.15.-v, 87.15.Aa
UDC 539.199, 539.194
Keywords: DFT, DNA, ab initio calculation, electric field effect, mutating
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