The Nature and Geometry of Intermolecular Interactions: Combination of 3D‐Database Information with Theoretical Tools
Jos P. M. Lommerse, Robin Taylor, Frank H. Allen, Sarah L. Price · 1997
A wealth of information about nonbonded interactions can be extracted from the Cambridge Structural Database, which contains crystal structures of small organic molecules. This information may be represented in 3D scatterplots which give insight into the preferred geometries of intermolecular interactions and the frequencies with which various interactions occur. Complementary energy data can be obtained from ab initio based Intermolecular Perturbation Theory calculations. The potential use of a library of these scatterplots and energy data, for understanding protein-ligand binding, is illustrated by several examples.