Reversibility and diffusion in mandelythiamin decarboxylation. Searching dynamical effects in decarboxylation reactions.

@article{Roca2012ReversibilityAD,
  title={Reversibility and diffusion in mandelythiamin decarboxylation. Searching dynamical effects in decarboxylation reactions.},
  author={M. Roca and J. Pascual-Ahuir and I. Tu{\~n}{\'o}n},
  journal={Journal of the American Chemical Society},
  year={2012},
  volume={134 25},
  pages={
          10509-14
        }
}
Decarboxylation of mandelylthiamin in aqueous solution is analyzed by means of quantum mechanics/molecular mechanics simulations including solvent effects. The free energy profile for the decarboxylation reaction was traced, assuming equilibrium solvation, while reaction trajectories allowed us to incorporate nonequilibrium effects due to the solvent degrees of freedom as well as to evaluate the rate of the diffusion process in competition with the backward reaction. Our calculations that… Expand
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