Quantum-mechanical predictions of DNA and RNA ionization by energetic proton beams

Autores
Galassi, Mariel Elisa; Champion, C.; Weck, P. F.; Rivarola, Roberto Daniel; Fojon, Omar Ariel; Hanssen, J.
Año de publicación
2012
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Among the numerous constituents of eukaryotic cells, the DNA macromolecule 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 sugar-phosphate backbone. Two different quantum-mechanical models are proposed: the first one based on a continuum distorted wave?eikonal initial state treatment and the second perturbative one developed within the fist 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 Hartree?Fock 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 keV protons, whereas a very good agreement was shown with the recently reported ionization cross sections for protons on adenine, at both the differential and the total scale.
Fil: Galassi, Mariel Elisa. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; Argentina
Fil: Champion, C.. Université Paul Verlaine-Metz. Institut de Physique, Chimie et Materiaux. Laboratorie de Physique Moléculaire et des Collisions; Francia
Fil: Weck, P. F.. Université Paul Verlaine-Metz. Institut de Physique, Chimie et Materiaux. Laboratorie de Physique Moléculaire et des Collisions; Francia
Fil: Rivarola, Roberto Daniel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; Argentina
Fil: Fojon, Omar Ariel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; Argentina
Fil: Hanssen, J.. Université Paul Verlaine-Metz. Institut de Physique, Chimie et Materiaux. Laboratorie de Physique Moléculaire et des Collisions; Francia
Materia
IONIZATION
DNA
RNA
COLLISION
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/273866
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/273866
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Quantum-mechanical predictions of DNA and RNA ionization by energetic proton beamsGalassi, Mariel ElisaChampion, C.Weck, P. F.Rivarola, Roberto DanielFojon, Omar ArielHanssen, J.IONIZATIONDNARNACOLLISIONhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Among the numerous constituents of eukaryotic cells, the DNA macromolecule 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 sugar-phosphate backbone. Two different quantum-mechanical models are proposed: the first one based on a continuum distorted wave?eikonal initial state treatment and the second perturbative one developed within the fist 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 Hartree?Fock 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 keV protons, whereas a very good agreement was shown with the recently reported ionization cross sections for protons on adenine, at both the differential and the total scale.Fil: Galassi, Mariel Elisa. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; ArgentinaFil: Champion, C.. Université Paul Verlaine-Metz. Institut de Physique, Chimie et Materiaux. Laboratorie de Physique Moléculaire et des Collisions; FranciaFil: Weck, P. F.. Université Paul Verlaine-Metz. Institut de Physique, Chimie et Materiaux. Laboratorie de Physique Moléculaire et des Collisions; FranciaFil: Rivarola, Roberto Daniel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; ArgentinaFil: Fojon, Omar Ariel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; ArgentinaFil: Hanssen, J.. Université Paul Verlaine-Metz. Institut de Physique, Chimie et Materiaux. Laboratorie de Physique Moléculaire et des Collisions; FranciaIOP Publishing2012-04info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/273866Galassi, Mariel Elisa; Champion, C.; Weck, P. F.; Rivarola, Roberto Daniel; Fojon, Omar Ariel; et al.; Quantum-mechanical predictions of DNA and RNA ionization by energetic proton beams; IOP Publishing; Physics In Medicine And Biology; 57; 7; 4-2012; 2081-20990031-9155CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://iopscience.iop.org/article/10.1088/0031-9155/57/7/2081info:eu-repo/semantics/altIdentifier/doi/10.1088/0031-9155/57/7/2081info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-11-05T10:46:01Zoai:ri.conicet.gov.ar:11336/273866instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-11-05 10:46:01.584CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Quantum-mechanical predictions of DNA and RNA ionization by energetic proton beams
title Quantum-mechanical predictions of DNA and RNA ionization by energetic proton beams
spellingShingle Quantum-mechanical predictions of DNA and RNA ionization by energetic proton beams
Galassi, Mariel Elisa
IONIZATION
DNA
RNA
COLLISION
title_short Quantum-mechanical predictions of DNA and RNA ionization by energetic proton beams
title_full Quantum-mechanical predictions of DNA and RNA ionization by energetic proton beams
title_fullStr Quantum-mechanical predictions of DNA and RNA ionization by energetic proton beams
title_full_unstemmed Quantum-mechanical predictions of DNA and RNA ionization by energetic proton beams
title_sort Quantum-mechanical predictions of DNA and RNA ionization by energetic proton beams
dc.creator.none.fl_str_mv Galassi, Mariel Elisa
Champion, C.
Weck, P. F.
Rivarola, Roberto Daniel
Fojon, Omar Ariel
Hanssen, J.
author Galassi, Mariel Elisa
author_facet Galassi, Mariel Elisa
Champion, C.
Weck, P. F.
Rivarola, Roberto Daniel
Fojon, Omar Ariel
Hanssen, J.
author_role author
author2 Champion, C.
Weck, P. F.
Rivarola, Roberto Daniel
Fojon, Omar Ariel
Hanssen, J.
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv IONIZATION
DNA
RNA
COLLISION
topic IONIZATION
DNA
RNA
COLLISION
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Among the numerous constituents of eukaryotic cells, the DNA macromolecule 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 sugar-phosphate backbone. Two different quantum-mechanical models are proposed: the first one based on a continuum distorted wave?eikonal initial state treatment and the second perturbative one developed within the fist 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 Hartree?Fock 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 keV protons, whereas a very good agreement was shown with the recently reported ionization cross sections for protons on adenine, at both the differential and the total scale.
Fil: Galassi, Mariel Elisa. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; Argentina
Fil: Champion, C.. Université Paul Verlaine-Metz. Institut de Physique, Chimie et Materiaux. Laboratorie de Physique Moléculaire et des Collisions; Francia
Fil: Weck, P. F.. Université Paul Verlaine-Metz. Institut de Physique, Chimie et Materiaux. Laboratorie de Physique Moléculaire et des Collisions; Francia
Fil: Rivarola, Roberto Daniel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; Argentina
Fil: Fojon, Omar Ariel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; Argentina
Fil: Hanssen, J.. Université Paul Verlaine-Metz. Institut de Physique, Chimie et Materiaux. Laboratorie de Physique Moléculaire et des Collisions; Francia
description Among the numerous constituents of eukaryotic cells, the DNA macromolecule 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 sugar-phosphate backbone. Two different quantum-mechanical models are proposed: the first one based on a continuum distorted wave?eikonal initial state treatment and the second perturbative one developed within the fist 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 Hartree?Fock 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 keV protons, whereas a very good agreement was shown with the recently reported ionization cross sections for protons on adenine, at both the differential and the total scale.
publishDate 2012
dc.date.none.fl_str_mv 2012-04
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/273866
Galassi, Mariel Elisa; Champion, C.; Weck, P. F.; Rivarola, Roberto Daniel; Fojon, Omar Ariel; et al.; Quantum-mechanical predictions of DNA and RNA ionization by energetic proton beams; IOP Publishing; Physics In Medicine And Biology; 57; 7; 4-2012; 2081-2099
0031-9155
CONICET Digital
CONICET
url http://hdl.handle.net/11336/273866
identifier_str_mv Galassi, Mariel Elisa; Champion, C.; Weck, P. F.; Rivarola, Roberto Daniel; Fojon, Omar Ariel; et al.; Quantum-mechanical predictions of DNA and RNA ionization by energetic proton beams; IOP Publishing; Physics In Medicine And Biology; 57; 7; 4-2012; 2081-2099
0031-9155
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://iopscience.iop.org/article/10.1088/0031-9155/57/7/2081
info:eu-repo/semantics/altIdentifier/doi/10.1088/0031-9155/57/7/2081
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv IOP Publishing
publisher.none.fl_str_mv IOP Publishing
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.084122

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