The term molecular mechanics (MM) refers to the use of simple potential-energy functions
(eg, harmonic oscillator or Coulombic potentials) to model molecular systems. Molecular …

Improved rational drug design methods are needed to lower the cost and increase the
success rate of drug discovery and development. Alchemical binding free energy …

Essentials of Computational Chemistry provides a balanced introduction to this dynamic
subject. Suitable for both experimentalists and theorists, a wide range of samples and …

Accurate methods of computing the affinity of a small molecule with a protein are needed to
speed the discovery of new medications and biological probes. This paper reviews physics …

The thermodynamic properties and phase behavior of water in confined regions can vary
significantly from that observed in the bulk. This is particularly true for systems in which the …

We review insights from computational studies of affinities of ligands binding to proteins. The
power of structural biology is in translating knowledge of protein structures into insights …

The prediction of absolute ligand-receptor binding affinities is essential in a wide range of
biophysical queries, from the study of protein-protein interactions to structure-based drug …

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 …

Noncovalent binding provides an invisible wiring diagram for biomolecular pathways and is
the essence of host-guest and supramolecular chemistry. Decades of theoretical and …

The restriction of a small molecule's motion on binding to a protein causes a loss of
configurational entropy, and thus a penalty in binding affinity. Some energy models used in …