In this paper, a computational approach to model conformational and spectroscopic properties of doxorubicin in aqueous environment is presented. We show that our approach, rooted in DFT and TD-DFT with the further inclusion of solvent effects within the polarizable continuum model, is able to describe the main features of vibrational resonance Raman spectra, as well as IR and UV–Vis spectra. Also, in order to get more insight, the limitations of the continuum approach to solvation, and to explain some of the discrepancies between calculations and experiments, a detailed analysis of the solvated system through molecular dynamics is presented.
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