Highlights•Biomolecular force fields (FFs) have progressed rapidly in the past five
years.•Fixed-charge FF accuracy has improved, but challenges remain for complex …

In contrast to ordinary polymers, the vast majority of biological macromolecules adopt highly
ordered three-dimensional structures that define their functions. The key to folding of a …

Artificial water channels are synthetic molecules that aim to mimic the structural and
functional features of biological water channels (aquaporins). Here we report on a cluster …

The accuracy of atomistic physics-based force fields for the simulation of biological
macromolecules has typically been benchmarked experimentally using biophysical data …

Although molecular dynamics (MD) simulations have been used extensively to study the
structural dynamics of proteins, the role of MD simulation in studies of nucleic acid based …

Highlights•General improvement of protein FFs leads to more accurate representation of
IDPs.•Increasing protein–water interaction allows sampling of more extended states of …

The interplay between nucleic acids and lipids underpins several key processes in
molecular biology, synthetic biotechnology, vaccine technology, and nanomedicine. These …

Mimicking enzyme function and increasing performance of naturally evolved proteins is one
of the most challenging and intriguing aims of nanoscience. Here, we employ DNA …

A string of nucleotides confined within a protein capsid contains all the instructions
necessary to make a functional virus particle, a virion. Although the structure of the protein …

Molecular dynamics (MD) simulations became a leading tool for investigation of structural
dynamics of nucleic acids. Despite recent efforts to improve the empirical potentials (force …