Modeling the Tautomeric Equilibrium and Absorption Spectrum of 4,5-Dimethyl-2-(2'-hydroxyphenyl)imidazole

The potential of a new interface for molecular dynamics simulations with potentials of combined quantum mechanics/molecular mechanics is demonstrated taking tautomeric transformations of 4,5-dimethyl-2-(2'-hydroxylphenyl)imidazole as an example. The obtained trajectories show the tautomerization of the organic molecule in an aqueous solution and formation of a hydrogen bond network that allows intramolecular proton transfer between distant atoms. Calculation of the absorption bands of tautomeric forms allows interpretation of the experimental absorption spectrum for the given compound.