Charge transfer in DNA: hole charge is confined to a single base pair due to solvation effects
dc.contributor.author
dc.date.accessioned
2011-02-08T12:42:12Z
dc.date.available
2010-12-14T12:57:08Z
2011-02-08T12:42:12Z
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
dc.identifier.uri
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
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Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.1924551
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© Journal of Chemical Physics, 2005, vol. 122, núm. 20, p. 204904
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Articles publicats (D-Q)
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Tots els drets reservats
dc.subject
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.rights.accessRights
info:eu-repo/semantics/openAccess
dc.identifier.doi
dc.identifier.eissn
1089-7690