Computational enzymology is a rapidly maturing field that is increasingly integral to
understanding mechanisms of enzyme-catalyzed reactions and their practical applications …

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” …

During the second half of the 20th century, following structural biology hallmark works on
DNA and proteins, biochemists shifted their questions from “what does this molecule look …

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 …

Most enzymatic reactions have very large and remarkably similar apparent second-order
rate constants, kcat/KM, at mean values of about 107 M-1 s-1 with kcat in the range of 10 …

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 …

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

Molecular simulation is increasingly demonstrating its practical value in the investigation of
biological systems. Computational modelling of biomolecular systems is an exciting and …

Combined quantum mechanics/molecular mechanics (QM/MM) methods are increasingly
widely utilized in studies of reactions in enzymes and other large systems. Here, we apply a …

Chorismate mutase is at the centre of current controversy about fundamental features of
biological catalysts. Some recent studies have proposed that catalysis in this enzyme does …