| Texto completo | |
| Autor(es): |
Bettanin, Fernanda
;
Jurinovich, Sandro
;
Caprasecca, Stefano
;
Mennucci, Benedetta
;
Homem-de-Mello, Paula
Número total de Autores: 5
|
| Tipo de documento: | Artigo Científico |
| Fonte: | JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY; v. 344, p. 7-pg., 2017-07-01. |
| Resumo | |
The excitation properties of a charged phthalocyanine dye within a phospholipidic membrane have been investigated using hybrid polarizable quantum/classical models. Two different approaches for the description of the membrane environment were compared, based on continuum and atomistic representations, respectively. In the latter case, a two-step scheme was adopted: quantum mechanics calculations of the electronic transitions in a polarizable medium are combined with a classical molecular dynamics simulation of the dye in the membrane to account for thermal fluctuations. The results indicate that the two models reproduce a qualitatively similar red-shift of the lowest bright transitions. However, the thermal effects on the internal geometry of the dye which are included only in the two-step scheme are shown to be fundamental to properly describe the solvatochromism within the membrane. (C) 2017 Elsevier B.V. All rights reserved. (AU) | |
| Processo FAPESP: | 10/19790-3 - Estudo teórico de porfirinas, ftalocianinas e clorinas com ênfase para aplicação em terapia fotodinâmica |
| Beneficiário: | Fernanda Bettanin |
| Modalidade de apoio: | Bolsas no Brasil - Doutorado |
| Processo FAPESP: | 12/50680-5 - Fotossensibilização nas ciências da vida |
| Beneficiário: | Mauricio da Silva Baptista |
| Modalidade de apoio: | Auxílio à Pesquisa - Temático |