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 …

Metadynamics is an atomistic simulation technique that allows, within the same framework,
acceleration of rare events and estimation of the free energy of complex molecular systems …

The PLUMED consortium unifies developers and contributors to PLUMED, an open-source
library for enhanced-sampling, free-energy calculations and the analysis of molecular …

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 …

The Martini model, a coarse‐grained force field initially developed with biomolecular
simulations in mind, has found an increasing number of applications in the field of soft …

Condensed matter physics (CMP) seeks to understand the microscopic interactions of matter
at the quantum and atomistic levels, and describes how these interactions result in both …

The multiscale design of soft materials requires an ensemble of computational techniques
spanning quantum-chemistry to molecular dynamics to continuum modeling. The recent …

Conspectus The observation of complex structural transitions in biological and abiological
molecular objects within time scales amenable to molecular dynamics (MD) simulations is …

Polyelectrolytes may be classified into two primary categories (strong and weak) depending
on how their charge state responds to the local environment. Both of these find use in many …

The wide presence of pharmaceuticals and personal care products (PPCPs) in water is a
major pollution concern even at the part per billion level, which urges their detection and …