Istituto dei materiali per l'elettronica ed il magnetismo     
Calzolari A., Ruini A., Molinari E., Monti S., Catellani A. Acqueous hydration of cyanin dye molecule: an atomistic insight. In: SimBioMa - Conference on Molecular Simulations in Biosystems and Material Science (Konstanz (DE), 2-5 Aprile 2008).
Flavonoids and anthocyanin in particular are very attracting compounds for their roles as natural dyes (from yellow to dark blue) in plants and flowers, as food pigments, as antioxidant agents in drug preparations and recently as photoactive elements in dye-sensitized solar cells /citedssc. Anthocyanins give rise, in water, to many reactions including proton transfer, isomerization and tautomerization. In particular, as a function of the pH and/or the presence of metal cations, anthocyanins may undergo important structural changes, also causing dramatic loss of absorbity. Despite the great amount of indirect experimental investigation, the direct mechanism of the anthocyanin hydration are still missing. Here, we investigate the hydration properties of a cyanin dye molecules (one of the most common anthocyanin) at room temperature, through a massive classical (force field) and ab initio (Car Parrinello) molecular dynamics simulations. The force field approach, allows to include several hydration shells, and thus gives a realistic description of the effects due to the liquid water on the conformational configurations of the cyanin dye. On the other hand, the first principle simulations allow for the analysis of the molecule/solvent bonding path from an electronic point of view. Together these two schemes furnish a complementary insight on the hydration properties of the anthocyanin molecule, from a fully atomistic point of view. [1] N.J. Cherepy, et al. J. Phys. Chem. B 101, 9342 (1997)
Subject Flavonoids

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