TDDFT-Based Study on the Proton–DNA Collision
Version 2 2017-07-24, 12:14
Version 1 2017-07-24, 12:06
Posted on 2017-07-24 - 12:14
The interaction of
heavy charged particles with DNA is of interest
for hadrontherapy and the aerospace industry. Here, a time-dependent
density functional theory study on the interaction of a 4 keV proton
with an isolated DNA base pair (bp) was carried out. Ehrenfest dynamics
was used to study the evolution of the system up to about 193 fs.
It was observed that the dissociation of the target occurs between
80 and 100 fs. The effect of bp linking to the DNA double helix was
emulated by fixing the four O3′ atoms responsible for the attachment.
The bp tends to dissociate into its main components, namely, the phosphate
groups, sugars, and nitrogenous bases. A central impact with an energy
transfer of 17.9 eV only produces a base damage while keeping the
backbone intact. An impact on a phosphate group with an energy transfer
of about 60 eV leads to a backbone break at that site together with
a base damage, and the opposite backbone site integrity is kept. As
the whole system is perturbed during this collision, no atom remains
passive. These results suggest that base damage accompanies all backbone
breaks as the hydrogen bonds that keep bases together are much weaker
that those between the other components of the DNA.
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Seraide, Rodrigo; Bernal, Mario A.; Brunetto, Gustavo; de Giovannini, Umberto; Rubio, Angel (2017). TDDFT-Based Study on the Proton–DNA Collision. ACS Publications. Collection. https://doi.org/10.1021/acs.jpcb.7b04934
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AUTHORS (5)
RS
Rodrigo Seraide
MB
Mario A. Bernal
GB
Gustavo Brunetto
Ud
Umberto de Giovannini
AR
Angel Rubio