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A computational approach to the resonance Raman spectrum of doxorubicin in aqueous solution

  • Marta Olszówka
  • Rosario Russo
  • Giordano Mancini
  • Chiara Cappelli
Regular Article
Part of the following topical collections:
  1. Health & Energy from the Sun: a Computational Perspective

Abstract

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.

Keywords

Resonance Raman Doxorubicin DFT Polarizable continuum model Molecular dynamics 

Notes

Acknowledgments

MO and CC acknowledge support from the Italian MIUR (PRIN 2012 NB3KLK002) and COST CMST-Action CM1405 MOLecules In Motion (MOLIM).

Supplementary material

214_2015_1781_MOESM1_ESM.pdf (784 kb)
Supplementary material 1 (pdf 784 KB)

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Copyright information

© Springer-Verlag Berlin Heidelberg 2016

Authors and Affiliations

  • Marta Olszówka
    • 1
    • 2
  • Rosario Russo
    • 1
    • 2
  • Giordano Mancini
    • 1
    • 2
  • Chiara Cappelli
    • 1
    • 2
  1. 1.Dipartimento di Chimica e Chimica IndustrialeUniversità di PisaPisaItaly
  2. 2.Scuola Normale SuperiorePisaItaly

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