The partitioning of the energy in ab initio quantum mechanical calculations into its chemical
origins (eg, electrostatics, exchange–repulsion, polarization, and charge transfer) is a …

Interaction energies computed with density functional theory can be divided into physically
meaningful components by symmetry-adapted perturbation theory (DFT-SAPT) or the …

Despite several years of research, the ion exchange mechanisms in chloride/proton
antiporters and many other coupled transporters are not yet understood at the molecular …

Adaptive quantum-mechanics/molecular-mechanics (QM/MM) dynamics simulations feature
on-the-fly reclassification of atoms as QM or MM continuously and smoothly as trajectories …

The adaptive-partitioning (AP) schemes for combined quantum-mechanical/molecular-
mechanical (QM/MM) calculations allow on-the-fly reclassifications of atoms and molecules …

We describe here simulations of aqueous salt solutions that are performed using an explicit
charge transfer force field. The emphasis of the discussion is on the calculation of a …

First-principles quantum mechanical calculations with methods such as density functional
theory (DFT) allow the accurate calculation of interaction energies between molecules …

CLCF fluoride/proton antiporters move fluoride ions out of bacterial cells, leading to fluoride
resistance in these bacteria. However, many details about their operating mechanisms …

NarK nitrate/nitrite antiporter imports nitrate (a mineral form of the essential element
nitrogen) into the cell and exports nitrite (a metabolite that can be toxic in high …

The chloride channel/transporter family of proteins facilitates anion transport across
biological membranes. There is extensive physiological and bioinformatic evidence that the …