Two are better than one: Quantum mechanics/molecular mechanics (QM/MM) methods are
the state‐of‐the‐art computational technique for treating reactive and other “electronic” …

▪ Abstract This review discusses methods for the incorporation of quantum mechanical
effects into enzyme kinetics simulations in which the enzyme is an explicit part of the model …

Thirty years after the seminal contribution by Warshel and Levitt, we review the state of the
art of combined quantum-mechanics/molecular-mechanics (QM/MM) methods, with a focus …

Covering 2000. Previous review: Nat. Prod. Rep., 2001, 18, 334 This review covers the
literature published during 2000 on the biosynthesis of compounds derived wholly or partly …

The shikimate pathway has been described as a metabolic tree with many branches that led
to the synthesis of an extensive range of products. This pathway is present only in bacteria …

In this tutorial review we show how the methods and techniques of computational chemistry
have been applied to the understanding of the physical basis of the rate enhancement of …

The catalytic reaction of chorismate mutase (CM) has been the subject of major current
attention. Nevertheless, the origin of the catalytic power of CM remains an open question. In …

Molecular simulations and modelling are changing the science of enzymology. Calculations
can provide detailed, atomic-level insight into the fundamental mechanisms of biological …

Combined quantum mechanics/molecular mechanics (QM/MM or QM-MM) methods are an
excellent approach for modelling the mechanisms of enzyme-catalysed reactions. QM/MM …

We present a density functional theory (DFT) hybrid quantum mechanical/molecular
mechanical (QM-MM) implementation developed for simulations of reactions in complex …