Binding of one protein to another is involved in nearly all biological functions, yet the
principles governing the interaction of proteins are not fully understood. To analyze the …

The influence of a xenobiotic compound on an organism is usually summarized by the
expression biological activity. If a controlled, therapeutically relevant, and regulatory action …

This paper describes the development of a simple empirical scoringfunction designed to
estimate the free energy of binding for aprotein–ligand complex when the 3D structure of the …

We estimated effective atomic contact energies (ACE), the desolvation free energies
required to transfer atoms from water to a protein's interior, using an adaptation of a method …

The understanding of molecular recognition processes of small ligands and biological
macromolecules requires a complete characterization of the binding energetics and …

A recent method for estimating ligand binding affinities is extended. This method employs
averages of interaction potential energy terms from molecular dynamics simulations or other …

A dataset of 82 protein–ligand complexes of known 3D structure and binding constant K i
was analysed to elucidate the important factors that determine the strength of protein–ligand …

Fueled by advances in molecular structure determination, tools for structure‐based drug
design are proliferating rapidly. Lead discovery through searching of ligand databases with …

An important, but often neglected, contribution to the thermodynamics of protein folding is
the loss of entropy that results from restricting the number of accessible side‐chain …

Serine proteases and their natural protein inhibitors are among the most intensively studied
protein complexes. About 20 structurally diverse inhibitor families have been identified …