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
Abstract
Computer simulation method reveals the mechanism of C–H amination reaction due to a single site mutation.
Topics & Concepts
ChemistryAminationQM/MMSteric effectsAzideCombinatorial chemistryReactivity (psychology)StereochemistryTosylLigand (biochemistry)HemeDirected evolutionEnzymeComputational chemistryMutantMolecular dynamicsOrganic chemistryCatalysisBiochemistryAlternative medicineReceptorGenePathologyMedicinePharmacogenetics and Drug MetabolismSynthesis and Catalytic ReactionsMetal-Catalyzed Oxygenation Mechanisms