Issue 24, 2001

Charge transfer in DNA. Sensitivity of electronic couplings to conformational changes

Abstract

Electronic matrix elements for hole transfer between adjacent Watson–Crick pairs in DNA have been calculated at the Hartree–Fock SCF level for various conformations of the dimer duplexes [(AT),(AT)], [(AT),(TA)], [(TA),(AT)]. Example configurations of [(TA),(TA)] have also been extracted from molecular dynamics simulations of a decamer duplex. The calculated electronic coupling is very sensitive to variations of the mutual position of the Watson–Crick pairs. The intra-strand A–A interaction is more susceptible to conformational changes than the corresponding inter-strand interaction. The rate of charge migration as measured by the square of the electronic coupling matrix element may vary several hundred-fold in magnitude due to moderate changes of the duplex conformation. Thus, thermal fluctuations of the DNA structure have to be taken into account when one aims at a realistic description of the electron hole transfer in DNA.

Article information

Article type
Paper
Submitted
20 Jun 2001
Accepted
26 Sep 2001
First published
04 Dec 2001

Phys. Chem. Chem. Phys., 2001,3, 5421-5425

Charge transfer in DNA. Sensitivity of electronic couplings to conformational changes

A. A. Voityuk, K. Siriwong and N. Rösch, Phys. Chem. Chem. Phys., 2001, 3, 5421 DOI: 10.1039/B105432P

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