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.

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

MANCINI, GIORDANO;CAPPELLI, Chiara
2016

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.
File in questo prodotto:
Non ci sono file associati a questo prodotto.

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11384/61761
 Attenzione

Attenzione! I dati visualizzati non sono stati sottoposti a validazione da parte dell'ateneo

Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 12
  • ???jsp.display-item.citation.isi??? 8
social impact