By discussing some of the results obtained in the theoretical study of the excited state behavior of DNA,[1] we highlight the potentialities of Quantum Mechanical calculations for the study of the processes triggered by the interaction between Light and soft materials, pointing out some of the open issues and of the challenges to be tackled, which are common to several others multi-chromophore systems. We provide examples concerning the calculation of spectra (absorption, emission, IR, ECD) in systems of different size from a small molecule (including radical species)[2-5] up to fairly long DNA fragments [6-12] and show that calculations can provide very useful insights on processes occurring on multiple time-scale, from < 100 fs up to several milliseconds. On this ground we can give a quick glimpse on the complex photoactivated dynamics of DNA.
References
[1] R. Improta et al. Chem. Rev. 2016, 116, 3540-3593
[2] L. Martinez Fernandez et al, J. Chem. Theory. Comp.2016, 12 , 4430.
[3] L. Martinez Fernandez et al. J. Am. Chem. Soc. 2017, 139, 7780.
[4] AJ Pepino et al. J. Phys. Chem. Lett. 2017, 8, 1777-1783.
[5] Y. Zhang, et al. Proc. Nat. Acad. Sci. U.S.A. 2014, 111, 11612.
[6] A. Banyasz, et al. J. Phys. Chem. Lett. 2016, 7, 2020
[7] L. Martinez Fernandez et al., Phys. Chem. Chem. Phys. 2016, 18, 21241
[8] Huix-Rotllant, M. et al. J. Phys. Chem. Lett. 2015, 6, 2247
[9] Y. Zhang, et al. J. Am. Chem. Soc. 2015, 137, 7059.
[10] I. Vayà et al, Chem. Eur. J. 2016, 22, 4904.
[11] A.Banyasz, et al. J. Am. Chem. Soc. 2017, 139, 10561.
[12] I. Conti et al. Chem. Eur. J 2017, in press
Istituto Biostrutture e Bioimmagini, Consiglio Nazionale delle Ricerche (Italy)