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 …

Cells contain a multitude of different chemical reaction paths running simultaneously and
quite independently next to each other. This amazing feat is enabled by molecular …

Underpinning all drug discovery projects is the interaction between a drug and its target,
usually a protein. Thus, improved methods for predicting the magnitude of protein–ligand …

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 …

A detailed error analysis is presented for the computation of protein− ligand interaction
energies. In particular, we show that it is probable that even highly accurate computed …

A residue-based and a heavy atom-based statistical pair potential are developed for use in
assessing the strength of protein-protein interactions. To ensure the quality of the potentials …

The semiempirical quantum mechanical (SQM) methods used in drug design are commonly
parametrized and tested on data sets of systems that may not be representative models for …

Noncovalent interactions are known to play a key role in biochemistry. The knowledge of
stabilization (relative) energies and their components is very important for understanding the …

A new approach to rapidly score protein− ligand interactions is tested on several protein−
ligand systems. Results using this approach− the OWFEG free energy grid− are quite …

Fast and accurate calculation of intermolecular interaction energies is desirable for
understanding many chemical and biological processes, including the binding of small …