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” …

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

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 …

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 …

Arabidopsis thaliana cell-wall invertase 1 (AtCWIN1), a key enzyme in sucrose metabolism
in plants, catalyzes the hydrolysis of sucrose into fructose and glucose. AtCWIN1 belongs to …

HIV-1 Protease (HIV-1 PR) is one of the three enzymes essential for the replication process
of HIV-1 virus, which explains why it has been the main target for design of drugs against …

Hybrid quantum mechanical–molecular mechanical (QM/MM) simulations provide key
insights into enzyme structure–function relationships. Numerous studies have demonstrated …

The origin of enzyme catalysis remains a question of debate despite much intense study. We
report a QM/MM theoretical study of the SN2 methyl transfer reaction catalyzed by a glycine …

In the past decade, L-Lactate Dehydrogenase (LDH) has become an extremely useful
marker in both clinical diagnosis and in monitoring the course of many human diseases. It …

Quantenmechanische/molekülmechanische (QM/MM‐) Verfahren sind die Methode der
Wahl für die theoretische Behandlung reaktiver oder anderer elektronischer Prozesse in …