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.
Solvent effects on the tautomerism of apigeninidin / Rastelli, Giulio; Costantino, Luca; A., Albasini. - In: TETRAHEDRON LETTERS. - ISSN 0040-4039. - STAMPA. - 35:(1994), pp. 9751-9754. [10.1016/0040-4039(94)88377-7]
Solvent effects on the tautomerism of apigeninidin
RASTELLI, Giulio;COSTANTINO, Luca;
1994
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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