This is a review of atomic pair distribution function (PDF) analysis as applied to the study of
molecular materials. The PDF method is a powerful approach to study short-and …

Ca2+-release channels are giant membrane proteins that control the release of Ca2+ from
the endoplasmic and sarcoplasmic reticulum. The two members, ryanodine receptors …

Water is a ubiquitous liquid substance in our world and has by all accounts striking
properties that set it aside from other liquids. A monumental collective set of volumes, edited …

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 …

We present an overview of the studies of ion pairing in aqueous media of the past decade. In
these studies, interactions between ions, and between ions and water, are investigated with …

Calcium is one of the biologically most important ions; however, its accurate description by
classical molecular dynamics simulations is complicated by strong electrostatic and …

We present a combination of force field and ab initio molecular dynamics simulations
together with neutron scattering experiments with isotopic substitution that aim at …

Magnesium and zinc dications possess the same charge and have an almost identical size,
yet they behave very differently in aqueous solutions and play distinct biological roles. It is …

Molecular dynamics simulations were performed using a modified amoeba force field to
determine hydration and dynamical properties of the divalent cations Ca 2+ and Mg 2+⁠ …

The hydration free energy, structure, and dynamics of the zinc divalent cation are studied
using a polarizable force field in molecular dynamics simulations. Parameters for the Zn2+ …