Implicit solvation is an effective, highly coarse-grained approach in atomic-scale simulations
to account for a surrounding liquid electrolyte on the level of a continuous polarizable …

This Review explores the dynamic behavior of water within nanopores and biological
channels in lipid bilayer membranes. We focus on molecular simulation studies, alongside …

Molecular dynamics (MD) simulation techniques are widely used for various natural science
applications. Increasingly, machine learning (ML) force field (FF) models begin to replace ab …

Insights into the microscopic structure and dynamics of the water's hydrogen-bonded
network are crucial to understand the role of water in biology, atmospheric and geochemical …

Water is a unique solvent that is ubiquitous in biology and present in a variety of solutions,
mixtures, and materials settings. It therefore forms the basis for all molecular dynamics …

Simplified classical water models are currently an indispensable component in practical
atomistic simulations. Yet, despite several decades of intense research, these models are …

Whereas the interactions between water molecules are dominated by strongly directional
hydrogen bonds (HBs), it was recently proposed that relatively weak, isotropic van der …

Almost 50 years have passed from the first computer simulations of water, and a large
number of molecular models have been proposed since then to elucidate the unique …

The molecular structure of the electrical double layer determines the chemistry in all
electrochemical processes. Using x-ray absorption spectroscopy (XAS), we probed the …

Friction and wear remain as the primary modes of mechanical energy dissipation in moving
mechanical assemblies; thus, it is desirable to minimize friction in a number of applications …