Structural and Energetic Study of Cisplatin and Derivatives: Comparison of the Performance of Density Funtional Theory Implementations

Autores
Dans Puiggros, Pablo Ignacio Daniel; Crespo, Alejandro; Estrin, Dario Ariel; Coitiño, E. Laura
Año de publicación
2008
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In this work, we compare the performance of different DFT implementations, using analytical and numerical basis sets for the expansion of the atomic wave function, in determining structural and energetic parameters of Cisplatin and some biorelevant derivatives. Characterization of the platinum-containing species was achieved at the HF, MP2, and DFT (PBE1PBE, mPW1PW91, B3LYP, B3PW91, and B3P86) levels of theory, using two relativistic effective core potentials to treat the Pt atom (LanL2DZ and SBK), together with analytical Gaussian-type basis sets as implemented in Gaussian03. These results were compared with those obtained with the SIESTA code that employs a pseudopotential derived from the Troullier−Martins procedure for the Pt atom and numerical pseudoatomic orbitals as basis set. All modeled properties were also compared with the experimental values when available or to the best theoretical calculations known to date. On the basis of the results, SIESTA is an excellent alternative to determine structure and energetics of platinum complexes derived from Cisplatin, with less computational efforts. This validates the use of the SIESTA code for this type of chemical systems and thus provides a computationally efficient quantum method (capable to linear scaling at large sizes and available in QM/MM implementations) for exploring larger and more complex chemical models which shall reproduce more faithfully the real chemistry of Cisplatin in physiological conditions.
Fil: Dans Puiggros, Pablo Ignacio Daniel. Universidad de la República; Uruguay
Fil: Crespo, Alejandro. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Química Inorgánica, Analítica y Química Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Estrin, Dario Ariel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Química Inorgánica, Analítica y Química Física; Argentina
Fil: Coitiño, E. Laura. Universidad de la República; Uruguay
Materia
cisplatin
DFT
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:11336/103123
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Structural and Energetic Study of Cisplatin and Derivatives: Comparison of the Performance of Density Funtional Theory ImplementationsDans Puiggros, Pablo Ignacio DanielCrespo, AlejandroEstrin, Dario ArielCoitiño, E. LauracisplatinDFThttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1In this work, we compare the performance of different DFT implementations, using analytical and numerical basis sets for the expansion of the atomic wave function, in determining structural and energetic parameters of Cisplatin and some biorelevant derivatives. Characterization of the platinum-containing species was achieved at the HF, MP2, and DFT (PBE1PBE, mPW1PW91, B3LYP, B3PW91, and B3P86) levels of theory, using two relativistic effective core potentials to treat the Pt atom (LanL2DZ and SBK), together with analytical Gaussian-type basis sets as implemented in Gaussian03. These results were compared with those obtained with the SIESTA code that employs a pseudopotential derived from the Troullier−Martins procedure for the Pt atom and numerical pseudoatomic orbitals as basis set. All modeled properties were also compared with the experimental values when available or to the best theoretical calculations known to date. On the basis of the results, SIESTA is an excellent alternative to determine structure and energetics of platinum complexes derived from Cisplatin, with less computational efforts. This validates the use of the SIESTA code for this type of chemical systems and thus provides a computationally efficient quantum method (capable to linear scaling at large sizes and available in QM/MM implementations) for exploring larger and more complex chemical models which shall reproduce more faithfully the real chemistry of Cisplatin in physiological conditions.Fil: Dans Puiggros, Pablo Ignacio Daniel. Universidad de la República; UruguayFil: Crespo, Alejandro. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Química Inorgánica, Analítica y Química Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Estrin, Dario Ariel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Química Inorgánica, Analítica y Química Física; ArgentinaFil: Coitiño, E. Laura. Universidad de la República; UruguayAmerican Chemical Society2008-04info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/103123Dans Puiggros, Pablo Ignacio Daniel; Crespo, Alejandro; Estrin, Dario Ariel; Coitiño, E. Laura; Structural and Energetic Study of Cisplatin and Derivatives: Comparison of the Performance of Density Funtional Theory Implementations; American Chemical Society; Journal of Chemical Theory and Computation; 4; 5; 4-2008; 740-7501549-9618CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1021/ct7002385info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/pdfplus/10.1021/ct7002385info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:41:03Zoai:ri.conicet.gov.ar:11336/103123instacron: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:34982025-09-29 10:41:03.473CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Structural and Energetic Study of Cisplatin and Derivatives: Comparison of the Performance of Density Funtional Theory Implementations
title Structural and Energetic Study of Cisplatin and Derivatives: Comparison of the Performance of Density Funtional Theory Implementations
spellingShingle Structural and Energetic Study of Cisplatin and Derivatives: Comparison of the Performance of Density Funtional Theory Implementations
Dans Puiggros, Pablo Ignacio Daniel
cisplatin
DFT
title_short Structural and Energetic Study of Cisplatin and Derivatives: Comparison of the Performance of Density Funtional Theory Implementations
title_full Structural and Energetic Study of Cisplatin and Derivatives: Comparison of the Performance of Density Funtional Theory Implementations
title_fullStr Structural and Energetic Study of Cisplatin and Derivatives: Comparison of the Performance of Density Funtional Theory Implementations
title_full_unstemmed Structural and Energetic Study of Cisplatin and Derivatives: Comparison of the Performance of Density Funtional Theory Implementations
title_sort Structural and Energetic Study of Cisplatin and Derivatives: Comparison of the Performance of Density Funtional Theory Implementations
dc.creator.none.fl_str_mv Dans Puiggros, Pablo Ignacio Daniel
Crespo, Alejandro
Estrin, Dario Ariel
Coitiño, E. Laura
author Dans Puiggros, Pablo Ignacio Daniel
author_facet Dans Puiggros, Pablo Ignacio Daniel
Crespo, Alejandro
Estrin, Dario Ariel
Coitiño, E. Laura
author_role author
author2 Crespo, Alejandro
Estrin, Dario Ariel
Coitiño, E. Laura
author2_role author
author
author
dc.subject.none.fl_str_mv cisplatin
DFT
topic cisplatin
DFT
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv In this work, we compare the performance of different DFT implementations, using analytical and numerical basis sets for the expansion of the atomic wave function, in determining structural and energetic parameters of Cisplatin and some biorelevant derivatives. Characterization of the platinum-containing species was achieved at the HF, MP2, and DFT (PBE1PBE, mPW1PW91, B3LYP, B3PW91, and B3P86) levels of theory, using two relativistic effective core potentials to treat the Pt atom (LanL2DZ and SBK), together with analytical Gaussian-type basis sets as implemented in Gaussian03. These results were compared with those obtained with the SIESTA code that employs a pseudopotential derived from the Troullier−Martins procedure for the Pt atom and numerical pseudoatomic orbitals as basis set. All modeled properties were also compared with the experimental values when available or to the best theoretical calculations known to date. On the basis of the results, SIESTA is an excellent alternative to determine structure and energetics of platinum complexes derived from Cisplatin, with less computational efforts. This validates the use of the SIESTA code for this type of chemical systems and thus provides a computationally efficient quantum method (capable to linear scaling at large sizes and available in QM/MM implementations) for exploring larger and more complex chemical models which shall reproduce more faithfully the real chemistry of Cisplatin in physiological conditions.
Fil: Dans Puiggros, Pablo Ignacio Daniel. Universidad de la República; Uruguay
Fil: Crespo, Alejandro. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Química Inorgánica, Analítica y Química Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Estrin, Dario Ariel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Química Inorgánica, Analítica y Química Física; Argentina
Fil: Coitiño, E. Laura. Universidad de la República; Uruguay
description In this work, we compare the performance of different DFT implementations, using analytical and numerical basis sets for the expansion of the atomic wave function, in determining structural and energetic parameters of Cisplatin and some biorelevant derivatives. Characterization of the platinum-containing species was achieved at the HF, MP2, and DFT (PBE1PBE, mPW1PW91, B3LYP, B3PW91, and B3P86) levels of theory, using two relativistic effective core potentials to treat the Pt atom (LanL2DZ and SBK), together with analytical Gaussian-type basis sets as implemented in Gaussian03. These results were compared with those obtained with the SIESTA code that employs a pseudopotential derived from the Troullier−Martins procedure for the Pt atom and numerical pseudoatomic orbitals as basis set. All modeled properties were also compared with the experimental values when available or to the best theoretical calculations known to date. On the basis of the results, SIESTA is an excellent alternative to determine structure and energetics of platinum complexes derived from Cisplatin, with less computational efforts. This validates the use of the SIESTA code for this type of chemical systems and thus provides a computationally efficient quantum method (capable to linear scaling at large sizes and available in QM/MM implementations) for exploring larger and more complex chemical models which shall reproduce more faithfully the real chemistry of Cisplatin in physiological conditions.
publishDate 2008
dc.date.none.fl_str_mv 2008-04
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/11336/103123
Dans Puiggros, Pablo Ignacio Daniel; Crespo, Alejandro; Estrin, Dario Ariel; Coitiño, E. Laura; Structural and Energetic Study of Cisplatin and Derivatives: Comparison of the Performance of Density Funtional Theory Implementations; American Chemical Society; Journal of Chemical Theory and Computation; 4; 5; 4-2008; 740-750
1549-9618
CONICET Digital
CONICET
url http://hdl.handle.net/11336/103123
identifier_str_mv Dans Puiggros, Pablo Ignacio Daniel; Crespo, Alejandro; Estrin, Dario Ariel; Coitiño, E. Laura; Structural and Energetic Study of Cisplatin and Derivatives: Comparison of the Performance of Density Funtional Theory Implementations; American Chemical Society; Journal of Chemical Theory and Computation; 4; 5; 4-2008; 740-750
1549-9618
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1021/ct7002385
info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/pdfplus/10.1021/ct7002385
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
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
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 13.069144

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