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Voityuk, Alexander A.  
We include solvation effects in tightbinding Hamiltonians for hole states in DNA. The corresponding linearresponse 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  
http://hdl.handle.net/2072/101695  
eng  
American Institute of Physics  
Tots els drets reservats  
ADN
DinÃ mica molecular ElectrÃ²nica molecular Electrons Sistemes hamiltonians Poisson, DistribuciÃ³ de SolvataciÃ³ TransferÃ¨ncia de cÃ rrega Charge transfer DNA Hamiltonian systems Molecular dynamics Molecular electronics Poisson distribution Solvation 

Charge transfer in DNA: hole charge is confined to a single base pair due to solvation effects  
info:eurepo/semantics/article  
Recercat 