dc.contributor.author | De Vetta, Martina | |
dc.contributor.author | Baig, Omar | |
dc.contributor.author | Steen, Dorika | |
dc.contributor.author | Nogueira, Juan J. | |
dc.contributor.author | González, Leticia | |
dc.contributor.other | UAM. Departamento de Ingeniería Química | es_ES |
dc.date.accessioned | 2019-05-23T11:53:16Z | |
dc.date.available | 2019-05-23T11:53:16Z | |
dc.date.issued | 2018-11-09 | |
dc.identifier.citation | Molecules 23 (2018): 2932 | en_US |
dc.identifier.issn | 1420-3049 (print) | es_ES |
dc.identifier.issn | 1420-3049 (online) | es_ES |
dc.identifier.uri | http://hdl.handle.net/10486/687603 | |
dc.description.abstract | The absorption properties of Temoporfin, a second-generation photosensitizer employed in photodynamic therapy, are calculated with an electrostatic-embedding quantum mechanics/molecular mechanics (QM/MM) scheme in methanol. The suitability of several ensembles of geometries generated by different sampling techniques, namely classical-molecular-dynamics (MD) and QM/MM-MD thermal sampling, Wigner quantum sampling and a hybrid protocol, which combines the thermal and quantum approaches, is assessed. It is found that a QM description of the chromophore during the sampling is needed in order to achieve a good agreement with respect to the experimental spectrum. Such a good agreement is obtained with both QM/MM-MD and Wigner samplings, demonstrating that a proper description of the anharmonic motions of the chromophore is not relevant in the computation of the absorption properties. In addition, it is also found that solvent organization is a rather fast process and a long sampling is not required. Finally, it is also demonstrated that the same exchange-correlation functional should be employed in the sampling and in the computation of the excited states properties to avoid unphysical triplet states with relative energies close or below 0 eV. | en_US |
dc.description.sponsorship | This research was funded by the Innovative Training Network-European Joint Doctorates in Theoretical Chemistry and Computational Modelling TCCM-ITN-EJD-642294 | es_ES |
dc.format.extent | 17 pag. | es_ES |
dc.format.mimetype | application/pdf | en |
dc.language.iso | eng | en |
dc.publisher | MDPI | es_ES |
dc.relation.ispartof | Molecules | en_US |
dc.rights | © 2018 by the authors. | en_US |
dc.subject.other | Absorption properties | en_US |
dc.subject.other | Configurational sampling | en_US |
dc.subject.other | QM/MM | en_US |
dc.subject.other | Temoporfin | en_US |
dc.title | Assessing configurational sampling in the quantum mechanics/molecular mechanics calculation of Temoporfin absorption spectrum and triplet density of states | en_US |
dc.type | article | en |
dc.subject.eciencia | Química | es_ES |
dc.relation.publisherversion | https://doi.org/10.3390/molecules23112932 | es_ES |
dc.identifier.doi | 10.3390/molecules23112932 | es_ES |
dc.identifier.publicationfirstpage | 2932-1 | es_ES |
dc.identifier.publicationissue | 23 | es_ES |
dc.identifier.publicationlastpage | 2932-17 | es_ES |
dc.type.version | info:eu-repo/semantics/publishedVersion | en |
dc.rights.cc | Reconocimiento | es_ES |
dc.rights.accessRights | openAccess | en |
dc.facultadUAM | Facultad de Ciencias | |