Concepedia

MD simulations and QM/MM calculations reveal the key mechanistic elements which are responsible for the efficient C–H amination reaction performed by a bioengineered P450 enzyme

Surajit Kalita, Sason Shaik, Kshatresh Dutta Dubey

Chemical Science · 2021 · 42 citations · 51 references

DOIFull text

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Concepts

Abstract

Computer simulation method reveals the mechanism of C–H amination reaction due to a single site mutation.

References

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