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

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

American Institute of Physics

Author: Voityuk, Alexander A.
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
Document access: http://hdl.handle.net/2072/101695
Language: eng
Publisher: American Institute of Physics
Rights: Tots els drets reservats
Subject: ADN
Dinàmica molecular
Electrònica molecular
Electrons
Sistemes hamiltonians
Poisson, Distribució de
Solvatació
Transferència de càrrega
Charge transfer
DNA
Hamiltonian systems
Molecular dynamics
Molecular electronics
Poisson distribution
Solvation
Title: Charge transfer in DNA: hole charge is confined to a single base pair due to solvation effects
Type: info:eu-repo/semantics/article
Repository: Recercat

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