Enhanced sampling algorithms have emerged as powerful methods to extend the utility of
molecular dynamics simulations and allow the sampling of larger portions of the …

Accurate in silico prediction of protein–ligand binding affinities has been a primary objective
of structure-based drug design for decades due to the putative value it would bring to the …

A consensus virtual screening protocol has been applied to ca. 2000 approved drugs to
seek inhibitors of the main protease (Mpro) of SARS-CoV-2, the virus responsible for COVID …

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 …

Introduction: Molecular dynamics (MD) simulations can provide not only plentiful dynamical
structural information on biomacromolecules but also a wealth of energetic information …

Virtual high throughput screening (vHTS) in drug discovery is a powerful approach to identify
hits: when applied successfully, it can be much faster and cheaper than experimental high …

Accurate prediction of binding affinities has been a central goal of computational chemistry
for decades, yet remains elusive. Despite good progress, the required accuracy for use in a …

Hydrogen bonds are key interactions determining protein-ligand binding affinity and
therefore fundamental to any biological process. Unfortunately, explicit structural information …

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 …

Computational studies play an increasingly important role in chemistry and biophysics,
mainly thanks to improvements in hardware and algorithms. In drug discovery and …