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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

Institute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Währinger Str. 17, 1090 Vienna, Austria
Departamento de Química Universidad Autónoma de Madrid Francisco Tomas y Valiente, 7, Cantoblanco, 28049 Madrid, Spain
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;
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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