Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/45122
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dc.contributor.authorFiuza, Sónia M.-
dc.contributor.authorAmado, Ana M.-
dc.contributor.authorMarques, Maria P. M.-
dc.contributor.authorCarvalho, Luís A. E. Batista de-
dc.date.accessioned2017-12-15T18:19:58Z-
dc.date.available2017-12-15T18:19:58Z-
dc.date.issued2008-
dc.identifier.urihttp://hdl.handle.net/10316/45122-
dc.description.abstractIn the light of the recognized anticancer properties of cisplatin-type inorganic systems, the exact knowledge of their conformational preferences is of the utmost importance for understanding their biological activity. The present study reports the use of theoretical (quantum mechanical) calculations for achieving this goal. An alternative calculation method to the use of the AE basis sets, both accurate and computationally feasible, was presently tested for the conformational and vibrational study of cis-diamminedichloroplatinum(II). Effective core potentials (ECPs) were used, within the HF methodology and, within the B3LYP and mPW1PW DFT protocols. The DFT methods (particularly mPW1PW) were found to be the best choice for describing cDDP (as compared to the HF methodology).por
dc.language.isoengpor
dc.rightsopenAccesspor
dc.subjectAntineoplastic Agentspor
dc.subjectCisplatinpor
dc.subjectMolecular Conformationpor
dc.subjectVibrationpor
dc.titleUse of Effective Core Potential Calculations for the Conformational and Vibrational Study of Platinum(II) Anticancer Drugs.cis-Diamminedichloroplatinum(II) as a Case Studypor
dc.typearticle-
degois.publication.firstPage3253por
degois.publication.lastPage3259por
degois.publication.issue14por
degois.publication.titleThe Journal of Physical Chemistry Apor
dc.peerreviewedyespor
dc.identifier.doi10.1021/jp710868p-
dc.identifier.doi10.1021/jp710868ppor
degois.publication.volume112por
item.languageiso639-1en-
item.fulltextCom Texto completo-
item.grantfulltextopen-
crisitem.author.deptFaculty of Sciences and Technology-
crisitem.author.deptFaculty of Sciences and Technology-
crisitem.author.deptFaculty of Sciences and Technology-
crisitem.author.parentdeptUniversity of Coimbra-
crisitem.author.parentdeptUniversity of Coimbra-
crisitem.author.parentdeptUniversity of Coimbra-
crisitem.author.researchunitQFM-UC – Molecular Physical-Chemistry R&D Unit-
crisitem.author.researchunitQFM-UC – Molecular Physical-Chemistry R&D Unit-
crisitem.author.researchunitQFM-UC – Molecular Physical-Chemistry R&D Unit-
crisitem.author.orcid0000-0002-8391-0055-
crisitem.author.orcid0000-0002-8059-8537-
Appears in Collections:FCTUC Ciências da Vida - Artigos em Revistas Internacionais
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