▪ 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 …

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 …

Hydrogen transfer reactions play an important role throughout chemistry and biology. In
general, hydrogen transfer reactions encompass proton and hydride transfer, which are …

The nuclear-electronic orbital (NEO) method for the calculation of mixed nuclear-electronic
wave functions is presented. Both electronic and nuclear molecular orbitals are expressed …

Although many aspects of enzyme catalysis have been constructively analyzed, 1-52 there
are still many aspects that are imperfectly understood. Of particular interest in this regard are …

Ab initio molecular dynamics (MD) allows realistic simulations to be performed without
adjustable parameters. In recent years, the technique has been used on an increasing …

Microbes utilize enzymes to perform a variety of functions. Enzymes are biocatalysts working
as highly efficient machines at the molecular level. In the past, enzymes have been viewed …

Protein dynamics have controversially been proposed to be at the heart of enzyme catalysis,
but identification and analysis of dynamical effects in enzyme-catalyzed reactions have …

The quantum dynamics of the hydride transfer reaction catalyzed by liver alcohol
dehydrogenase (LADH) are studied with real-time dynamical simulations including the …

In mixed quantum-classical molecular dynamics few but important degrees of freedom of a
molecular system are modeled quantum mechanically while the remaining degrees of …