Recent advances in computational hardware and free energy algorithms enable a broader
application of molecular simulation of binding interactions between receptors and small …

We review different models for introducing electric polarization in force fields, with special
focus on methods where polarization is modelled at the atomic charge level. While electric …

This issue of JCP highlights both developments in and applications of classical molecular
simulation in 67 articles. A recent issue of JCP focused on electronic structure software …

We show that several models where electric polarization in molecular systems is modeled
by charge-flow between atoms can all be considered as different manifestations of a general …

Water is often the testing ground for new, advanced force fields. While advanced functional
forms for intermolecular interactions have been integral to the development of accurate …

Ions play important roles in the structures and functions of biomolecules. In biomolecular
simulations, ions either directly interact with biomolecules or provide an ionic environment …

Bonded (or valence) interactions, which directly determine the local structures of the
molecules, are fundamental parts of molecular mechanics force fields (FFs). Most popular …

In this paper, we review both development and applications of the atom-bond
electronegativity equalization method fused into molecular mechanics, ie, ABEEM/MM …

Density functional theory or DFT is presently the most popular route for computing the
electronic structure of chemical systems. Although DFT is formally exact, the exact functional …

Metal ions and nucleic acids are essential for a variety of biological functions. Metal ions
play roles in enzyme catalysis, signal transduction and muscle contraction, and the …