In this study we report the modeling of the absorption spectrum of riboflavin in water using a
hybrid quantum/classical mechanical approach, the MD-PMM methodology. By means of
MD-PMM calculations, with which the effect of riboflavin internal motions and of solvent
interactions on the spectroscopic properties can be explicitly taken into account, we obtain
an absorption spectrum in very good agreement with the experimental spectrum. In
particular, the calculated peak maxima show a consistent improvement with respect to …