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” …

The recent ascent of targeted covalent inhibitors (TCI) in drug discovery brings new
opportunities and challenges to quantum chemical reactivity calculations supporting …

QM/MM simulations have become an indispensable tool in many chemical and biochemical
investigations. Considering the tremendous degree of success, including recognition by a …

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 …

The origin of the enzyme's powerful role in accelerating chemical reactions is one of the
most critical and still widely discussed questions. It is already accepted that enzymes impose …

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 …

Cathepsin L (CatL) is a lysosomal cysteine protease whose activity has been related to
several human pathologies. However, although preclinical trials using CatL inhibitors were …

First-principles determination of free energy profiles for condensed-phase chemical
reactions is hampered by the daunting costs associated with configurational sampling on ab …

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 …

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