Computational Modeling of the Dehydrogenation of Methylamine

Abstract

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 reac- tion 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.