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” …

Advances in transition state theory and computer simulations are providing new insights into
the sources of enzyme catalysis. Both lowering of the activation free energy and changes in …

Electrostatic energies provide what is perhaps the most effective tool for structure–function
correlation of biological molecules. This review considers the current state of simulations of …

The field of isotope effects has expanded exponentially in the last decade, and researchers
are finding isotopes increasingly useful in their studies. Bringing literature on the subject up …

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 …

▪ Abstract Understanding the action of enzymes on an atomistic level is one of the important
aims of modern biophysics. This review describes the state of the art in addressing this …

Hybrid quantum mechanical/molecular mechanical (QM/MM) approaches have been used
to provide a general scheme for chemical reactions in proteins. However, such approaches …

This review considers the advances made in using computer simulations to elucidate the
catalytic power of enzymes. It is shown that some current approaches, and in particular the …

Binding TS in preference to S and increasing TΔ S‡ by freezing out motions in E⊙ S and
E⊙ TS have been accepted as the driving forces in enzymatic catalysis; however, the …

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 …