  Vibrational properties of inclusion complexes with cyclodextrins are studied
by means of Raman spectroscopy and numerical simulation. In particular, Raman
spectra of the non-steroidal, anti-inflammatory drug indomethacin undergo
notable changes in the energy range between 1600 and 1700 cm$^{-1}$ when
inclusion complexes with cyclodextrins are formed. By using both \emph{ab
initio} quantum chemical calculations and molecular dynamics, we studied how to
relate such changes to the geometry of the inclusion process, disentangling
single-molecule effects, from changes in the solid state structure or
dimerization processes.
