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Correct Modeling of Cisplatin: a Paradigmatic Case.

ABSTRACT: 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(NH₃ )₂ Cl₂ ], 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(NH₃ )₂ Cl₂ ] 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.

SUBMITTER: Tasinato N

PROVIDER: S-EPMC5656895 | biostudies-literature | 2017 Oct

REPOSITORIES: biostudies-literature

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Correct Modeling of Cisplatin: a Paradigmatic Case.

Tasinato Nicola N Puzzarini Cristina C Barone Vincenzo V

Angewandte Chemie (International ed. in English) 20170914 44

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(NH3 )2 Cl2 ], 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 ...[more]

PMID: 28857397

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