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Solvent effects on the tautomerism of apigeninidin |
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| Authors: | Giulio Rastelli Luca Costantino Albano Albasini |
| Affiliation: | Dipartimento di Scienze Farmaceutiche, Università di Modena Via G. Campi, 183 41100 Modena Italy |
| Abstract: | Solvent effects are found to be responsible for the predominance in water solution of a highly unstable tautomer of apigeninidin in vacuo. We present free energy perturbation in molecular dynamics simulations and self-consistent reaction field calculations of the relative solvation of the anionic tautomers of apigeninidin. |
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