Quantum mechanics/molecular mechanics (QM/MM) hybrid models allow one to address
chemical phenomena in complex molecular environments. Whereas this modeling approach …

This review describes selected basics of water in biomolecular recognition. We focus on a
qualitative understanding of the most important physical aspects, how these change in …

In this work, we investigate whether experimental surface tension measurements, which are
less sensitive to quantum and self-polarization corrections, are able to replace the usual …

Force field parametrization involves a complex set of linked optimization problems, with the
goal of describing complex molecular interactions by using simple classical potential-energy …

The incorporation of mutual polarization in multiscale simulations where different regions of
the system are treated at different level of theory is important in studies of, for example …

A potential function is presented for describing a system of flexible H2O molecules based on
the single-center multipole expansion (SCME) of the electrostatic interaction. The model …

The incorporation of polarization in multiscale quantum-mechanics/molecular-mechanics
(QM/MM) simulations is important for a variety of applications, for example, charge-transfer …

The cooperativity between hydrogen and halogen bonds plays an important role in rational
drug design. However, mimicking the dynamic cooperation between these bonds is a …

Quantum mechanics/molecular mechanics (QM/MM) hybrid models allow one to address
chemical phenomena in complex molecular environments at the nanometer scale. This is …

Solid water, commonly referred to as ice, is ubiquitous throughout the universe as a material
with many unique properties. Ice plays an important role for cloud formation on earth and …