Metadynamics is a popular enhanced sampling algorithm for computing the free energy
landscape of rare events by using molecular dynamics simulation. Ten years ago, Tiwary …

The drug discovery process is a rocky path that is full of challenges, with the result that very
few candidates progress from hit compound to a commercially available product, often due …

The design rules for materials are clear for applications with a single objective. For most
applications, however, there are often multiple, sometimes competing objectives where …

A generalized understanding of protein dynamics is an unsolved scientific problem, the
solution of which is critical to the interpretation of the structure-function relationships that …

In the host of numerical schemes devised to calculate free energy differences by way of
geometric transformations, the adaptive biasing force algorithm has emerged as a promising …

For the investigation of chemical reaction networks, the identification of all relevant
intermediates and elementary reactions is mandatory. Many algorithmic approaches exist …

NAMD is a parallel molecular dynamics code designed for high‐performance simulation of
large biomolecular systems. NAMD scales to hundreds of processors on high‐end parallel …

Conventional de novo drug design is time consuming, laborious, and resource intensive. In
recent years, emerging in silico approaches have been proven to be critical to accelerate the …

An increasingly important endeavor is to develop computational strategies that enable
molecular dynamics (MD) simulations of biomolecular systems with spontaneous changes in …

In quantum mechanochemistry, quantum chemical methods are used to describe molecules
under the influence of an external force. The calculation of geometries, energies, transition …