This paper reports a double helix model of charge transfer in DNA molecule. The calculated results show that the transmission characteristics of DNA are not only related to the longitudinal transfer but also to the he...This paper reports a double helix model of charge transfer in DNA molecule. The calculated results show that the transmission characteristics of DNA are not only related to the longitudinal transfer but also to the helicity of molecule. It finds that there are four transmission bands centred at 0.92, 3.07, 7.75 and 8.87eV, also the width and intensity of bands corresponding to the helix direction are less than that of the longitudinal direction. With the increase of hopping energy, transmission bands become wide so that the transmission ability is enhanced.展开更多
The variational method is applied to the study of charge transfer in dry DNA by using an extended Holstein small polaron model in two cases： the site-dependent flnite-chain discrete case and the site-independent cont...The variational method is applied to the study of charge transfer in dry DNA by using an extended Holstein small polaron model in two cases： the site-dependent flnite-chain discrete case and the site-independent continuous one. The treatments in the two cases are proven to be consistent in theory and calculation. Discrete and continuous treatments of Holstein model both can yield a nonlinear equation to describe the charge migration in an actual long-range DNA chain. Our theoretical results of binding energy Eb, probability amplitude of charge carrier Ф and the relation between energy and charge-lattice coupling strength are in accordance with the available experimental results and recent theoretical calculations.展开更多
In particular, charge migration phenomena in DNA have attracted much interest because of relevance to the generation of damage and mutations which play important roles in most of life processes. In this paper a theory...In particular, charge migration phenomena in DNA have attracted much interest because of relevance to the generation of damage and mutations which play important roles in most of life processes. In this paper a theory method was presented in which the DNA chain was treated as a double-stranded system, and the charge migration in DNA based on the donor-bridge-acceptor system was investigated by this model. After having obtained the Hamiltonian, the effects of the surrounding were explained and calculated. The double-strand calculation could lead to good exponential decay curves and this time two different faUoff parameters were found respectively before and after 3 or 4 AT base pair bridge lengths as prediction. Lately theoretical study showed this result by addition of more parameter, and sequence effect was then concentrated on. The difference of transfer integral caused the different decay rate of unlike sequences, but bridge length was still proved to be the main factor on the decay rates.展开更多
基金Project supported by the National Natural Science Foundation of China （Grant No 60571062） and the Natural Science Foundation of Shandong Province, China （Grant No Y2004G09）.
文摘This paper reports a double helix model of charge transfer in DNA molecule. The calculated results show that the transmission characteristics of DNA are not only related to the longitudinal transfer but also to the helicity of molecule. It finds that there are four transmission bands centred at 0.92, 3.07, 7.75 and 8.87eV, also the width and intensity of bands corresponding to the helix direction are less than that of the longitudinal direction. With the increase of hopping energy, transmission bands become wide so that the transmission ability is enhanced.
基金Project supported by the National Nature Science Foundation of China （Grant No 50272063） and the Foundation for Excellent Talents of Anhui Province, China （Grant No 2001Z016）.
文摘The variational method is applied to the study of charge transfer in dry DNA by using an extended Holstein small polaron model in two cases： the site-dependent flnite-chain discrete case and the site-independent continuous one. The treatments in the two cases are proven to be consistent in theory and calculation. Discrete and continuous treatments of Holstein model both can yield a nonlinear equation to describe the charge migration in an actual long-range DNA chain. Our theoretical results of binding energy Eb, probability amplitude of charge carrier Ф and the relation between energy and charge-lattice coupling strength are in accordance with the available experimental results and recent theoretical calculations.
基金Project supported by the Natural Science Foundation of Shanghai Science and Technology Committee （No. 02DJ14023）.
文摘In particular, charge migration phenomena in DNA have attracted much interest because of relevance to the generation of damage and mutations which play important roles in most of life processes. In this paper a theory method was presented in which the DNA chain was treated as a double-stranded system, and the charge migration in DNA based on the donor-bridge-acceptor system was investigated by this model. After having obtained the Hamiltonian, the effects of the surrounding were explained and calculated. The double-strand calculation could lead to good exponential decay curves and this time two different faUoff parameters were found respectively before and after 3 or 4 AT base pair bridge lengths as prediction. Lately theoretical study showed this result by addition of more parameter, and sequence effect was then concentrated on. The difference of transfer integral caused the different decay rate of unlike sequences, but bridge length was still proved to be the main factor on the decay rates.
