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Article Dans Une Revue Journal of Physical Chemistry B Année : 2011

Improved DFT Description of Intrastrand Cross-Link Formation by Inclusion of London Dispersion Corrections

Céline Dupont
Elise Dumont

Résumé

The formation of covalent linkages between two vicinal nucleotides has been proved experimentally to constitute a particularly deleterious class of DNA lesions. These tandem lesions by essence present a competitive chemistry. The density functional theory with dispersion (DFT-D) method is shown to dramatically improve the theoretical description of the formation of a prototypical intrastrand cross-link, when compared to pure or hybrid GGA functionals which strongly deviate from the π–π self-stacking mode, as dinucleotides are artificially stabilized by the formation of unrealistic intramolecular hydrogen bonds (HBs). Inclusion of London dispersion correction restores a more realistic picture of the reactant structure and also of geometries and energies along the reaction profile. This paves the way toward a robust insilico screening of intrastrand cross-link DNA defects.
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Dates et versions

hal-01115361 , version 1 (10-02-2015)

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Céline Dupont, Chandan Patel, Elise Dumont. Improved DFT Description of Intrastrand Cross-Link Formation by Inclusion of London Dispersion Corrections. Journal of Physical Chemistry B, 2011, 115 (50), pp.15138-15144. ⟨10.1021/jp209074q⟩. ⟨hal-01115361⟩
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