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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/103123
Ver los metadatos del registro completo
id |
CONICETDig_54f680bd232e908733c356e1f7218963 |
---|---|
oai_identifier_str |
oai:ri.conicet.gov.ar:11336/103123 |
network_acronym_str |
CONICETDig |
repository_id_str |
3498 |
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 Técnicas2025-09-03T10:09:51Zoai: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:34982025-09-03 10:09:51.346CONICET 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 |
_version_ |
1842270096748183552 |
score |
13.13397 |