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A Compound QM/MM Procedure: Comparative Performance on a Pyruvate Formate-Lyase Model System

We present the ONIOM(G3(MP2)-RAD:AMBER) method as an example of a technique capable of producing chemical accuracy in the QM/MM context. By applying the method to small-model systems, where we are also able to calculate the pure QM G3(MP2)-RAD results, it is possible to establish the reliability of the method as it applies to evaluating reaction mechanisms. By choosing small model systems that are relevant to the substrate mechanism of Pyruvate Formate-Lyase we are also able to discuss the inhibitory effect of oxamate and the relevance of an alternative H-abstraction mechanism in that context.

QM/MM ; ONIOM ; model chemistry ; enzyme mechanism ; pyruvate formate-lyase

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