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”
processes in biomolecular systems. This Review presents the general methodological …

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
on biomolecular systems. We provide a detailed overview of the methodology of QM/MM …

Combined quantum-mechanics/molecular-mechanics (QM/MM) methods are making rapid
progress both methodologically and with respect to their range of application. Mechanistic
studies on enzymes, including contributions towards the understanding of enzyme catalysis …

The catalytic hydroamination of alkenes via alkene activation and subsequent nucleophilic
attack has been investigated with Car− Parrinello ab initio molecular-dynamics calculations
using the projector-augmented wave method. The complete cycle including all intermediates …

Using density-functional theory calculations in combination with an electrostatic continuum
solvation model, we have investigated the oxidative addition of phenyl halides PhX to
palladium (0) complexes of bidentate phosphanes [Pd (PP)], yielding aryl halo complexes …

We used the free-energy perturbation (FEP) method in quantum mechanics/molecular
mechanics (QM/MM) calculations to compute the free-energy profile of the hydroxylation
reaction in the enzyme p-hydroxybenzoate hydroxylase (PHBH). k statistics were employed …

The gauche effect that is induced upon reversible formation of an iminium ion (see structure:
green F, blue N) provides a powerful method for the preorganization of transient
intermediates that are central to secondary amine catalyzed processes. This phenomenon …

Low-frequency collective vibrational modes in proteins have been proposed as being
responsible for efficiently directing biochemical reactions and biological energy transport.
However, evidence of the existence of delocalized vibrational modes is scarce and proof of …

We investigate the OH transfer step of the hydroxylation reaction of p-hydroxybenzoate in
the enzyme p-hydroxybenzoate hydroxylase (PHBH) using QM/MM molecular dynamics
methods. The QM region (49 atoms) is treated at the AM1 level, while the MM part (ca. 23 …

The charge density in the tri-iron methoxymethylidyne cluster Fe3 (μ-H)(μ-COMe)(CO) 10 (1)
has been studied experimentally at 100 K and by DFT calculations on the isolated molecule
using the Quantum Theory of Atoms in Molecules (QTAIM). The COMe ligand acts as a …