Membrane ion channels are the fundamental electrical components in the nervous system.
Recent developments in X-ray crystallography and cryo-EM microscopy have revealed what …

An understanding of molecular interactions is essential for insight into biological systems at
the molecular scale. Among the various components of molecular interactions, electrostatics …

The chemical composition of small organic molecules is often very similar to amino acid side
chains or the bases in nucleic acids, and hence there is no a priori reason why a molecular …

We derive a consistent approach for predicting the solvation free energies of charged
solutes in the presence of implicit and explicit solvents. We find that some published …

A current emphasis in empirical force fields is on the development of potential functions that
explicitly treat electronic polarizability. In the present article, the commonly used …

Most aqueous biological and technological systems contain solvated ions. Atomistic explicit-
water simulations of ionic solutions rely crucially on accurate ionic force fields, which contain …

Non-polarizable models for ions and water quantitatively and qualitatively misrepresent the
salt concentration dependence of water diffusion in electrolyte solutions. In particular …

We develop force field parameters for the divalent cations Mg 2+, Ca 2+, Sr 2+, and Ba 2+
for molecular dynamics simulations with the simple point charge-extended (SPC/E) water …

Metal cations are essential in many vital processes. In order to capture the role of different
cations in all-atom molecular dynamics simulations of biological processes, an accurate …

A companion article has been published: Computation of methodology-independent single-
ion solvation properties from molecular simulations. III. Correction terms for the solvation free …