This review is concerned with the theoretical and computational modeling of bimolecular
reactions, especially with generally applicable methods for kinetics (ie, overall rates as …

Enzymes play a key role in almost all biological processes, accelerating a variety of
metabolic reactions as well as controlling energy transduction, the transcription, and …

Summary Single-cell (sc) RNA-seq, together with RNA velocity and metabolic labeling,
reveals cellular states and transitions at unprecedented resolution. Fully exploiting these …

Essentials of Computational Chemistry provides a balanced introduction to this dynamic
subject. Suitable for both experimentalists and theorists, a wide range of samples and …

This paper briefly reviews the current status of the most popular methods for combined
quantum mechanical/molecular mechanical (QM/MM) calculations, including their …

Enzymes control chemical reactions that are key to life processes, and allow them to take
place on the time scale needed for synchronization between the relevant reaction cycles. In …

▪ 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 …

Exemplars of the state of the art in modeling enzymes are reviewed through a selection of
works from leading schools using QM‐only cluster models, QM/MM models and QM/MM/MD …

Diabatic states have a long history in chemistry, beginning with early valence bond pictures
of molecular bonding and extending through the construction of model potential energy …