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 …

Since the first polymers were discovered, scientists have debated their structures. Before
Hermann Staudinger published the brilliant concept of macromolecules, polymer properties …

The coarse-grained Martini force field is widely used in biomolecular simulations. Here we
present the refined model, Martini 3 (http://cgmartini. nl), with an improved interaction …

Mechanical interlocking of molecules (catenation) is a nontrivial challenge in modern
synthetic chemistry and materials science,. One strategy to achieve catenation is the design …

Although the principles of noncovalent bonding are well understood and form the basis for
the syntheses of many intricate supramolecular structures, supramolecular noncovalent …

Multicomponent supramolecular copolymerization promises to construct complex
nanostructures with emergent properties. However, even with two monomeric components …

Multi-component systems often display convoluted behavior, pathway complexity and
coupled equilibria. In recent years, several ways to control complex systems by manipulating …

The addition of two unsymmetric malonate esters to the Buckminster fullerene C60 can lead
to 22 spectroscopically distinguishable isomeric products and therefore represents a …

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 …

The self-assembly of low-molecular-weight building motifs into supramolecular polymers
has unlocked a new realm of materials with distinct properties and tremendous potential for …