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Open AccessFeature PaperArticle

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

1
Institute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Währinger Str. 17, 1090 Vienna, Austria
2
Departamento de Química Universidad Autónoma de Madrid Francisco Tomas y Valiente, 7, Cantoblanco, 28049 Madrid, Spain
3
Biolitec Research GmbH, Otto-Schott-Str. 15, 07745 Jena, Germany
*
Authors to whom correspondence should be addressed.
Current address: Research School of Biology, Australian National University, Canberra, ACT 2601, Australia
Academic Editors: Hai Lin and Donald G. Truhlar
Molecules 2018, 23(11), 2932; https://doi.org/10.3390/molecules23112932
Received: 11 October 2018 / Revised: 5 November 2018 / Accepted: 6 November 2018 / Published: 9 November 2018
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. View Full-Text
Keywords: Temoporfin; configurational sampling; QM/MM; absorption properties Temoporfin; configurational sampling; QM/MM; absorption properties
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MDPI and ACS Style

De Vetta, M.; Baig, O.; Steen, D.; Nogueira, J.J.; González, L. Assessing Configurational Sampling in the Quantum Mechanics/Molecular Mechanics Calculation of Temoporfin Absorption Spectrum and Triplet Density of States. Molecules 2018, 23, 2932.

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