Charge transfer in DNA. Sensitivity of electronic couplings to conformational changesDedicated to Professor F. Dörr on the occasion of his 80th birthday.

Publisher Website
Google Scholar
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.

This publication has 7 references indexed in Scilit: