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Biophys J, December 1999, p. 3218-3226, Vol. 77, No. 6

Abasic Sites in Duplex DNA: Molecular Modeling of Sequence-Dependent Effects on Conformation

Leila Ayadi,* Christian Coulombeau,* and Richard Lavery#

 *Laboratoire d'Etudes Dynamiques et Structurales de la Sélectivité, Laboratoire de Chimie Bioorganique, Université Joseph Fourier, F-38041 Grenoble, Cedex 9, France; and  #Laboratoire de Biochimie Théorique, Institut de Biologie Physico-Chimique, Paris 75005, France

Molecular modeling calculations using JUnction Minimization of Nucleic Acids (JUMNA) have been used to study sequence effects on the conformation of abasic sites within duplex DNA. We have considered lesions leading to all possible unpaired bases (X), adenine, guanine, cytosine, or thymine contained within two distinct sequence contexts, CXC and GXG. Calculations were carried out on DNA 11-mers using extensive conformational search techniques to locate the most stable abasic conformations and using Poisson-Boltzmann corrected electrostatics to account for solvation effects. The results, which are in very good agreement with available experimental data, point to strong sequence effects on both the position of the unpaired base (intra or extrahelical) and on the overall curvature induced by the abasic lesion. For CXC, unpaired purines are found to lie within the helix, while unpaired pyrimidines are either extrahelical or in equilibrium between the intra and extrahelical forms. For GXG, all unpaired bases lead to intrahelical forms, but with marked, sequence-dependent differences in induced curvature.

Biophys J, December 1999, p. 3218-3226, Vol. 77, No. 6
© 1999 by the Biophysical Society   0006-3495/99/12/3218/09  $2.00


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Copyright © 1999 by the Biophysical Society.