Charge transfer in DNA: hole charge is confined to a single base pair due to solvation effects

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dc.contributor.author Voityuk, Alexander A.
dc.date.issued 2005
dc.identifier.citation Voityuk, A.A. (2005). Charge transfer in DNA: Hole charge is confined to a single base pair due to solvation effects. The Journal of chemical physics, 122 (20), 204904. Recuperat 8 febrer 2011,a http://link.aip.org/link/JCPSA6/v122/i20/p204904/s1
dc.identifier.issn 0021-9606 (versió paper)
dc.identifier.issn 1089-7690 (versió electrònica)
dc.identifier.uri http://hdl.handle.net/10256/3230
dc.description.abstract We include solvation effects in tight-binding Hamiltonians for hole states in DNA. The corresponding linear-response parameters are derived from accurate estimates of solvation energy calculated for several hole charge distributions in DNA stacks. Two models are considered: (A) the correction to a diagonal Hamiltonian matrix element depends only on the charge localized on the corresponding site and (B) in addition to this term, the reaction field due to adjacent base pairs is accounted for. We show that both schemes give very similar results. The effects of the polar medium on the hole distribution in DNA are studied. We conclude that the effects of polar surroundings essentially suppress charge delocalization in DNA, and hole states in (GC)n sequences are localized on individual guanines
dc.format.mimetype application/pdf
dc.language.iso eng
dc.publisher American Institute of Physics
dc.relation.isformatof Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.1924551
dc.relation.ispartof © Journal of Chemical Physics, 2005, vol. 122, núm. 20, p. 204904
dc.relation.ispartofseries Articles publicats (D-Q)
dc.rights Tots els drets reservats
dc.subject ADN
dc.subject Dinàmica molecular
dc.subject Electrònica molecular
dc.subject Electrons
dc.subject Sistemes hamiltonians
dc.subject Poisson, Distribució de
dc.subject Solvatació
dc.subject Transferència de càrrega
dc.subject Charge transfer
dc.subject DNA
dc.subject Hamiltonian systems
dc.subject Molecular dynamics
dc.subject Molecular electronics
dc.subject Poisson distribution
dc.subject Solvation
dc.title Charge transfer in DNA: hole charge is confined to a single base pair due to solvation effects
dc.type info:eu-repo/semantics/article
dc.identifier.doi http://dx.doi.org/10.1063/1.1924551


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