INVESTIGADORES
RIVAROLA Roberto Daniel
artículos
Título:
Quantum-mechanical predictions of DNA and RNA ionization by energetic proton beams
Autor/es:
M. E. GALASSI; C. CHAMPION; P. F. WECK; R. D. RIVAROLA; O. FOJÓN; J. HANSSEN
Revista:
PHYSICS IN MEDICINE AND BIOLOGY
Editorial:
IOP PUBLISHING LTD
Referencias:
Lugar: Bristol; Año: 2012 vol. 57 p. 2081 - 2099
ISSN:
0031-9155
Resumen:
Among the numerous constituents of eukaryotic cells, theDNAmacromolecule
is considered as the most important critical target for radiation-induced
damages. However, up to now ion-induced collisions on DNA components
remain scarcely approached and theoretical support is still lacking for
describing the main ionizing processes. In this context, we here report a
theoretical description of the proton-induced ionization of the DNA and
RNA bases as well as the sugarphosphate backbone. Two different quantummechanical
models are proposed: the first one based on a continuum distorted
waveeikonal initial state treatment and the second perturbative one developed
within the first Born approximation with correct boundary conditions (CB1).
Besides, the molecular structure information of the biological targets studied
here was determined by ab initio calculations with the Gaussian 09 software
at the restricted HartreeFock level of theory with geometry optimization.
Doubly, singly differential and total ionization cross sections also provided
by the two models were compared for a large range of incident and ejection
energies and a very good agreement was observed for all the configurations
investigated. Finally, in comparison with the rare experiment, we have noted a
large underestimation of the total ionization cross sections of uracil impacted
by 80 keVprotons,whereas a very good agreementwas shown with the recently
reported ionization cross sections for protons on adenine, at both the differential
and the total scale.ab initio calculations with the Gaussian 09 software
at the restricted HartreeFock level of theory with geometry optimization.
Doubly, singly differential and total ionization cross sections also provided
by the two models were compared for a large range of incident and ejection
energies and a very good agreement was observed for all the configurations
investigated. Finally, in comparison with the rare experiment, we have noted a
large underestimation of the total ionization cross sections of uracil impacted
by 80 keVprotons,whereas a very good agreementwas shown with the recently
reported ionization cross sections for protons on adenine, at both the differential
and the total scale.