More accurate modelling of electron transfer in DNA
21-Mar-2013
- Germany
Scientists using computational techniques to look at processes in DNA have employed a surface-hopping approach to predict the degree of charge localisation across nucleobases. The technique should allow more accurate modeling of the effects of charge transfer within the molecule.
Different computational approaches often predict varying degrees of charge delocalisation. The commonly used mean-field method often exaggerates the degree to which charge is spread out, because of the self-interaction error inherent to DFT modeling. The surface-hopping method used in this study, however, does not suffer from such difficulties and treats transitions between charge states as distinct jumps between states.
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