Molecular simulations can elucidate atomistic-level mechanisms of key biological
processes, which are often hardly accessible to experiment. However, the results of the …

Chemistry occurring at or near the surface of aqueous droplets and thin films in the
atmosphere influences air quality and climate. Molecular dynamics simulations are …

The Tinker software, currently released as version 8, is a modular molecular mechanics and
dynamics package written primarily in a standard, easily portable dialect of Fortran 95 with …

In this work, we discuss the use of scaled charges when developing force fields for NaCl in
water. We shall develop force fields for Na+ and Cl− using the following values for the …

A combination of theory, X-ray diffraction (XRD) and extended x-ray absorption fine structure
(EXAFS) are used to probe the hydration structure of aqueous Na+. The high spatial …

Binding affinities and stoichiometries of Na+ and Ca2+ ions to phospholipid bilayers are of
paramount significance in the properties and functionality of cellular membranes. Current …

To examine ion solvation, exchange, and speciation for minority components in molten salts
(MS) typically found as corrosion products, we propose a multimodal approach combining …

Conspectus Given the universal importance of electrolyte solutions, it is natural to expect
that we have a nearly complete understanding of the fundamental properties of these …

By means of molecular dynamics simulations with an all-atom force field, we investigated the
affinities of alkali cations and halide anions for the dioleoylphosphatidylcholine lipid …

Realistic all-atom simulation of biological systems requires accurate modeling of both the
biomolecules and their ionic environment. Recently, ion nucleation phenomena leading to …