During the past decade dramatic progress has been made in calculating the binding
energies of molecules. This is the result of two advances reported in 1989: an accurate …

The first-principles calculation of non-covalent (particularly dispersion) interactions between
molecules is a considerable challenge. In this work we studied the binding energies for ten …

Accurate prediction of standard binding free energies describing protein–ligand association
remains a daunting computational endeavor. This challenge is rooted to a large extent in the …

The charge-transfer component of the energy of interaction between molecules has been a
controversial issue for many years. In particular, the values reported from the use of the …

The one-step perturbation approach is an efficient means to calculate many relative free
energies from a common reference compound. Combining lessons learned in previous …

We have quantified the effects of approximations usually made even in accurate CCSD
(T)/CBS calculations of noncovalent interactions, often considered as the “gold standard” of …

In drug discovery programs, modifications that change the net charge of the ligands are
often considered to improve the binding potency and solubility, or to address other …

The S22 test set of interaction energies for small model complexes [Phys. Chem. Chem.
Phys. 8, 1985 (2006)] has been very valuable for benchmarking new and existing methods …

With numerous new quantum chemistry methods being developed in recent years and the
promise of even more new methods to be developed in the near future, it is clearly critical …

The forces between molecules govern the properties of condensed phases consisting of
molecular entities. It is therefore of fundamental importance in science to understand the …