Resumo

IVEY, Kirsten; SANDERS, Belynda; ESTELA, Chris  e  COOKSY, Andrew L.. Computational Modeling of the Dehydrogenation of Methylamine. J. Mex. Chem. Soc [online]. 2011, vol.55, n.1, pp.11-15. ISSN 1870-249X.

The reaction sequence early in the metabolism of methyl-amine by the dehydrogenase cofactor tryptophan tryptophyl quinone (TTQ) is investigated by a large series of density functional theory calculations. Free energy corrections are calculated at the reactant and intermediate geometries, and solvation effects are estimated by use of the semi-empirical COSMO-RS solvent model. Two competing reaction paths are found to have very similar reaction free energies, and the free energies of activation are found to depend heavily on adequate modeling of the solvent.

Palavras-chave : Tryptophan tryptophyl quinine; TTQ; density functional theory; COSMO-RS; solvent model.