Unsupervised learning is becoming an essential tool to analyze the increasingly large
amounts of data produced by atomistic and molecular simulations, in material science, solid …

To improve the efficiency of a machinery component, it is necessary to enhance the quality
of lubricants. Lubricants help to reduce the friction and wear between the two surfaces which …

Herein we present the VMD Store, an open-source VMD plugin that simplifies the way that
users browse, discover, install, update, and uninstall extensions for the Visual Molecular …

Metadynamics is an enhanced sampling algorithm in which the normal evolution of the
system is biased by a history-dependent potential constructed as a sum of Gaussians …

This review discusses successful strategies and key open problems in the kinetic and
thermodynamic characterization of complex biomolecular systems by computer simulations …

Mastering artificial water oxidation is a key step on moving away from fossil fuels toward a
carbon emission-free society. Unfortunately, the crucial chemical transformation of this …

Phosphorylation is one of the most common post-translational modifications. The
phosphorylation of the kinase-inducible domain (KID), which is an intrinsically disordered …

Raman and Raman optical activity (ROA), IR, and vibrational circular dichroism (VCD)
spectra of (R)-and (S)-pantolactone have been recorded in three solvents. ROA has been …

The Collective Variables Dashboard is a software tool for real-time, seamless exploration of
molecular structures and trajectories in a customizable space of collective variables. The …

Colvars is an open-source C++ library that provides a modular toolkit for collective-variable-
based molecular simulations. It allows practitioners to easily create and implement …