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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...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
John Wiley and Sons Inc.
2017
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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. |
format | Online Article Text |
id | pubmed-5656895 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2017 |
publisher | John Wiley and Sons Inc. |
record_format | MEDLINE/PubMed |
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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