Impact of a single base pair substitution on the charge transfer rate along short DNA hairpins

Numerical studies of hole migration along short DNA hairpins were performed with a particular emphasis on the variations of the rate and quantum yield of the charge separation process with the location of a single guanine:cytosine (G:C) base pair. Our calculations show that the hole arrival rate inc...

Full description

Saved in:
Bibliographic Details
Published in:Proceedings of the National Academy of Sciences - PNAS 2013-09, Vol.110 (37), p.14867-14871
Main Authors: Renaud, Nicolas, Berlin, Yuri A., Ratner, Mark A.
Format: Article
Language:English
Subjects:
Base Pairing
Charge density
Charge separation
Charge transfer
Deoxyribonucleic acid
Depersonalization
DNA
DNA - chemistry
DNA damage
Electric currents
Electron transfer
Kinetics
Molecular Dynamics Simulation
Nucleic Acid Conformation
Oxidation
Physical Sciences
Quantum mechanics
Quantum theory
Static Electricity
Stochastic Processes
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:Numerical studies of hole migration along short DNA hairpins were performed with a particular emphasis on the variations of the rate and quantum yield of the charge separation process with the location of a single guanine:cytosine (G:C) base pair. Our calculations show that the hole arrival rate increases as the position of the guanine:cytosine base pair shifts from the beginning to the end of the sequence. Although these results are in agreement with recent experimental findings, the mechanism governing the charge migration along these sequences is revisited here. Instead of the phenomenological two-step hopping mechanism via the guanine base, the charge propagation occurs through a delocalization of the hole density along the base pair stack. Furthermore, the variations of the charge transfer with the position of the guanine base are explained by the impact of the base pair substitutions on the delocalized conduction channels.
ISSN:0027-8424
1091-6490
DOI:10.1073/pnas.1309139110