Energetics of hole transfer in DNA

Using the semi-empirical scheme NDDO-G, we estimated energies for hole tran sfer 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 stabilizati on of B+ is considerably influenced by the subsequent base Y while the effe ct of the preceding base X is rather small. We test the application of trip let models by comparison with a decamer duplex. The present semi-empirical results have also been compared with data from ab initio calculations and e xperiment. (C) 2000 Elsevier Science B.V. All rights reserved.