Force fields (FFs) for molecular simulation have been under development for more than half
a century. As with any predictive model, rigorous testing and comparisons of models …

Computational chemistry is an important tool in numerous scientific disciplines, including
drug discovery and structural biology. Coarse-grained models offer simple representations …

A single-crystal-to-single-crystal solid-state reaction of vinylogous donor–acceptor
cyclopropanes is documented. The enantiospecific synthesis of new products, distinct from …

The systems of noble gases are particularly instructive for molecular modeling due to the
elemental nature of their interactions. They do not normally form bonds nor possess a …

In some compounds, exchange repulsion is orientation dependent. However, in contrast to
quantum chemical methods that treat exchange explicitly, empirical models assume …

Molecular dynamics (MD) simulations are routinely performed of biomolecules in solution,
because this is their native environment. However, the structures used in such simulations …

There still is little treatment available for amyloid diseases, despite their significant impact on
individuals and the social and economic implications for society. One reason for this is that …

The basics and state-of-the-art methods for the computer simulation of molecular materials
with classical physics are reviewed. The special features of the Milano Chemistry Molecular …