Modern simulation and modeling approaches to investigation of biomolecular structure and
function rely heavily on a variety of methods—water models—to approximate the influence …

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 …

Molecular dynamics (MD) simulations are widely used in biophysical research. To aid
nonexpert users, most simulation packages provide default values for key input parameters …

As the most important solvent, water has been at the center of interest since the advent of
computer simulations. While early molecular dynamics and Monte Carlo simulations had to …

Interfacial behaviours in multiphase systems containing H 2 are crucial to underground H 2
storage but are not well understood. Molecular dynamics simulations were carried out to …

Among the many existing molecular models of water, the MB-pol many-body potential has
emerged as a remarkably accurate model, capable of reproducing thermodynamic …

Lipid monolayers provide our lungs and eyes their functionality and serve as proxy systems
in biomembrane research. Therefore, lipid monolayers have been studied intensively …

The development of the CHARMM lipid force field (FF) can be traced back to the early 1990s
with its current version denoted CHARMM36 (C36). The parametrization of C36 utilized high …

In this study, classical molecular dynamic simulations have been used to examine the
molecular properties of the water-alkane interface at various NaCl salt concentrations (up to …

Liquid porosimetry experiments reveal a peculiar trend of the intrusion pressure of water in
hydrophobic Cu2 (3, 3′, 5, 5′‐tetraethyl‐4, 4′‐bipyrazolate) MOF. At lower temperature …