Abstract
Molecular dynamics simulations of aqueous solutions of l-ascorbic acid and l-dehydroascorbic acid were performed to evaluate their influence on the dynamical properties and structure of water. The simulations show that the presence of vitamin C very strongly disturbs the hydrogen bonding pattern of the SPC/E water as well as its dynamics properties, producing a simultaneous decrease in water bonded molecules and a diminution of the diffusion coefficient, the oxidized form being responsible for the more remarkable changes. These results are in agreement with those observed by low-frequency Raman scattering, which states that the AA influences the deformations on the temporal tetrahedral water structure.
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