Listar por autoría "6f930bcf-6868-4645-a7f6-b041b9c882c3"
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Reversibility and Diffusion in Mandelythiamin Decarboxylation. Searching Dynamical Effects in Decarboxylation Reactions
Roca, Maite; Pascual Ahuir, Juan Luis; Tuñón, Iñaki American Chemical Society (2012-06)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, ...