TY - JOUR
T1 - Energetics of hole transfer in DNA
AU - Voityuk, Alexander A.
AU - Jortner, Joshua
AU - Bixon, M.
AU - Rösch, Notker
N1 - Funding Information:
This work was supported by the Deutsche Forschungsgemeinschaft and the Fonds der Chemischen Industrie.
PY - 2000/7/14
Y1 - 2000/7/14
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=0000265305&partnerID=8YFLogxK
U2 - 10.1016/S0009-2614(00)00638-2
DO - 10.1016/S0009-2614(00)00638-2
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AN - SCOPUS:0000265305
SN - 0009-2614
VL - 324
SP - 430
EP - 434
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 5-6
ER -