engleski

Studying Enzymatic Mechanism with QM/MM Techniques: An Application to Glycerol Dehydration

The ubiquitous difficulty facing researchers studying the mechanisms of chemical reactions in biological systems is that the computational expense of techniques that are satisfactorily accurate is too large to apply to macromolecular systems. Of the many suggestions put forward, the combination of ab initio quantum mechanics (QM) with classical molecular mechanics (MM) has enjoyed the most success. This contribution will discuss such techniques briefly and highlight the continued need for high-accuracy QM methods in the context of biological mechanistic studies. A case study, demonstrating two similar yet different strategies for the biological dehydration of glycerol will be employed to demonstrate the ability of QM/MM methods to provide useful mechanistic information, as well as testable predictions.

QM/MM; Glycerol; Coenzyme B12

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