Energetics of hole transfer in DNA

Alexander A. Voityuk, Joshua Jortner, M. Bixon, Notker Rösch

Research output: Contribution to journalArticlepeer-review

160 Scopus citations


Using the semi-empirical scheme NDDO-G, we estimated energies for hole transfer in DNA duplexes on the basis of calculated ionization potentials (IP) of nucleobases in triplets of regular structure. All possible triad 5′-XBY-3′ duplexes (X,B,Y=A,G,C,T) were considered. We find that the stabilization of B+ is considerably influenced by the subsequent base Y while the effect of the preceding base X is rather small. We test the application of triplet models by comparison with a decamer duplex. The present semi-empirical results have also been compared with data from ab initio calculations and experiment.

Original languageEnglish
Pages (from-to)430-434
Number of pages5
JournalChemical Physics Letters
Issue number5-6
StatePublished - 14 Jul 2000


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