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Correct Modeling of Cisplatin: a Paradigmatic Case

Quantum chemistry is a useful tool in modern approaches to drug and material design, but only when the adopted model reflects a correct physical picture. Paradigmatic is the case of cis‐diaminodichloroplatinum(II), cis‐[Pt(NH(3))(2)Cl(2)], for which the correct simulation of the structural and vibra...

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Detalles Bibliográficos
Autores principales: Tasinato, Nicola, Puzzarini, Cristina, Barone, Vincenzo
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley and Sons Inc. 2017
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5656895/
https://www.ncbi.nlm.nih.gov/pubmed/28857397
http://dx.doi.org/10.1002/anie.201707683
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author Tasinato, Nicola
Puzzarini, Cristina
Barone, Vincenzo
author_facet Tasinato, Nicola
Puzzarini, Cristina
Barone, Vincenzo
author_sort Tasinato, Nicola
collection PubMed
description Quantum chemistry is a useful tool in modern approaches to drug and material design, but only when the adopted model reflects a correct physical picture. Paradigmatic is the case of cis‐diaminodichloroplatinum(II), cis‐[Pt(NH(3))(2)Cl(2)], for which the correct simulation of the structural and vibrational properties measured experimentally still remains an open question. By using this molecule as a proof of concept, it is shown that state‐of‐the‐art quantum chemical calculations and a simple model, capturing the basic physical flavors, a cis‐[Pt(NH(3))(2)Cl(2)] dimer, can provide the accuracy required for interpretative purposes. The present outcomes have fundamental implications for benchmark studies aiming at assessing the accuracy of a given computational protocol.
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spelling pubmed-56568952017-11-01 Correct Modeling of Cisplatin: a Paradigmatic Case Tasinato, Nicola Puzzarini, Cristina Barone, Vincenzo Angew Chem Int Ed Engl Communications Quantum chemistry is a useful tool in modern approaches to drug and material design, but only when the adopted model reflects a correct physical picture. Paradigmatic is the case of cis‐diaminodichloroplatinum(II), cis‐[Pt(NH(3))(2)Cl(2)], for which the correct simulation of the structural and vibrational properties measured experimentally still remains an open question. By using this molecule as a proof of concept, it is shown that state‐of‐the‐art quantum chemical calculations and a simple model, capturing the basic physical flavors, a cis‐[Pt(NH(3))(2)Cl(2)] dimer, can provide the accuracy required for interpretative purposes. The present outcomes have fundamental implications for benchmark studies aiming at assessing the accuracy of a given computational protocol. John Wiley and Sons Inc. 2017-09-14 2017-10-23 /pmc/articles/PMC5656895/ /pubmed/28857397 http://dx.doi.org/10.1002/anie.201707683 Text en © 2017 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA. This is an open access article under the terms of the Creative Commons Attribution‐NonCommercial‐NoDerivs (http://creativecommons.org/licenses/by-nc-nd/4.0/) License, which permits use and distribution in any medium, provided the original work is properly cited, the use is non‐commercial and no modifications or adaptations are made.
spellingShingle Communications
Tasinato, Nicola
Puzzarini, Cristina
Barone, Vincenzo
Correct Modeling of Cisplatin: a Paradigmatic Case
title Correct Modeling of Cisplatin: a Paradigmatic Case
title_full Correct Modeling of Cisplatin: a Paradigmatic Case
title_fullStr Correct Modeling of Cisplatin: a Paradigmatic Case
title_full_unstemmed Correct Modeling of Cisplatin: a Paradigmatic Case
title_short Correct Modeling of Cisplatin: a Paradigmatic Case
title_sort correct modeling of cisplatin: a paradigmatic case
topic Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5656895/
https://www.ncbi.nlm.nih.gov/pubmed/28857397
http://dx.doi.org/10.1002/anie.201707683
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