Environmental effect on the relative contribution of the charge-transfer mechanisms within a short DNA sequence

Heeyoung Kim, Eun Ji Sim

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

Time evolution of the charge-transfer site population is studied in a short DNA sequence to determine the type of governing charge-transfer mechanism. The system consists of a 5′-GAGGG-3′ nucleobase sequence coupled with a dissipative bath that represents the DNA phosphate backbone and solvents. Relative contribution of transfer mechanisms to the whole charge-transfer process has been obtained using the on-the-fly filtered propagator functional path integral method with the density matrix decomposition. Partial density matrixes of the incoherent hopping and coherent superexchange pathways as well as the full reduced density matrix have been evaluated and discussed for both debye and ohmic baths. It was found that the relative contribution of the transfer mechanisms is rather sensitive to the frequency-dependent environmental description.

Original languageEnglish
Pages (from-to)631-636
Number of pages6
JournalJournal of Physical Chemistry B
Volume110
Issue number1
DOIs
Publication statusPublished - 2006 Jan 12

Fingerprint

DNA sequences
Environmental impact
Charge transfer
deoxyribonucleic acid
charge transfer
baths
phosphates
Phosphates
DNA
Decomposition
decomposition
propagation

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

Cite this

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abstract = "Time evolution of the charge-transfer site population is studied in a short DNA sequence to determine the type of governing charge-transfer mechanism. The system consists of a 5′-GAGGG-3′ nucleobase sequence coupled with a dissipative bath that represents the DNA phosphate backbone and solvents. Relative contribution of transfer mechanisms to the whole charge-transfer process has been obtained using the on-the-fly filtered propagator functional path integral method with the density matrix decomposition. Partial density matrixes of the incoherent hopping and coherent superexchange pathways as well as the full reduced density matrix have been evaluated and discussed for both debye and ohmic baths. It was found that the relative contribution of the transfer mechanisms is rather sensitive to the frequency-dependent environmental description.",
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Environmental effect on the relative contribution of the charge-transfer mechanisms within a short DNA sequence. / Kim, Heeyoung; Sim, Eun Ji.

In: Journal of Physical Chemistry B, Vol. 110, No. 1, 12.01.2006, p. 631-636.

Research output: Contribution to journalArticle

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AB - Time evolution of the charge-transfer site population is studied in a short DNA sequence to determine the type of governing charge-transfer mechanism. The system consists of a 5′-GAGGG-3′ nucleobase sequence coupled with a dissipative bath that represents the DNA phosphate backbone and solvents. Relative contribution of transfer mechanisms to the whole charge-transfer process has been obtained using the on-the-fly filtered propagator functional path integral method with the density matrix decomposition. Partial density matrixes of the incoherent hopping and coherent superexchange pathways as well as the full reduced density matrix have been evaluated and discussed for both debye and ohmic baths. It was found that the relative contribution of the transfer mechanisms is rather sensitive to the frequency-dependent environmental description.

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