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
Solvent Organization and Rate Regulation of a Menshutkin Reaction by Oriented External Electric Fields are Revealed by Combined MD and QM/MM Calculations
Authors: Simone Savino; Annika J. E. Borg; Alexander Dennig; Martin Pfeiffer; Francesca De Giorgi; Hansjörg Weber; Kshatresh Dutta Dubey; Carme Rovira; Andrea Mattevi; Bernd Nidetzky