This article describes the pathways of eicosanoid synthesis, eicosanoid receptors, the action
of eicosanoids in different physiological systems, the roles of eicosanoids in selected …

The chemistry, biochemistry, pharmacology and molecular biology of oxylipins (defined as a
family of oxygenated natural products that are formed from unsaturated fatty acids by …

Molecular dynamics (MD) and related methods are close to becoming routine computational
tools for drug discovery. Their main advantage is in explicitly treating structural flexibility and …

Metadynamics is a powerful technique for enhancing sampling in molecular dynamics
simulations and reconstructing the free‐energy surface as a function of few selected …

The accurate resolution of the binding mechanism of a ligand to its molecular target is
fundamental to develop a successful drug design campaign. Free-energy calculations …

The ability to predict the mechanisms and the associated rate constants of protein–ligand
unbinding is of great practical importance in drug design. In this work we demonstrate how a …

A detailed description of the events ruling ligand/protein interaction and an accurate
estimation of the drug affinity to its target is of great help in speeding drug discovery …

It is increasingly appreciated that the rates at which drugs associate with and dissociate from
receptors—the binding kinetics—directly impact drug efficacy and safety. The molecular …

Atomistic simulations play a central role in many fields of science. However, their usefulness
is often limited by the fact that many systems are characterized by several metastable states …

Metadynamics is a versatile and capable enhanced sampling method for the computational
study of soft matter materials and biomolecular systems. However, over a decade of …