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Assessing Configurational Sampling in the Quantum Mechanics/Molecular Mechanics Calculation of Temoporfin Absorption Spectrum and Triplet Density of States

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 sa...

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Detalles Bibliográficos
Autores principales:	De Vetta, Martina, Baig, Omar, Steen, Dorika, Nogueira, Juan J., González, Leticia
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2018
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6278509/ https://www.ncbi.nlm.nih.gov/pubmed/30424014 http://dx.doi.org/10.3390/molecules23112932

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