Theoretical study of the methyl transfer in guanidinoacetate methyltransferase

Article Abstract:

An investigation of the reaction mechanism of the guanidinoacetate methyltransferase (GAMT) enzyme by means of density functional theory (DFT) is presented using the BLYP hybrid functional. A quantum chemical model was built on the basis of the crystal structure of GAMT complex with S-adenosylhomocysteine (SAH) and GAA.

Methyltransferases

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Methyl transfer in glycine N-methyltransferase. A theoretical study

Article Abstract:

Density functional theory calculations using the hybrid functional B3LYB ere performed to study the methyl transfer step in glycine N-methyltransferase. The calculations demonstrate that the suggested mechanism, where the methyl group is transferred in a single S(sub N)2 step, is thermodynamically reasonable.

Glycine, Chemical properties, Methyl groups, Methyl compounds

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Insights into the reaction mechanism of soluble epoxide hydrolase from theoretical active site mutants

Article Abstract:

Insights into the reaction mechanism of the soluble epoxide hydrolases (sEHs) are presented using density functional theory calculations of the active site mutants. Results indicate that the two active site tyrosines act in concert to lower the activation barrier for the alkylation step.

Enzymes, Mechanical properties, Epoxy compounds, Hydrolases

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