Computational Approaches in Supramolecular Chemistry

This text provides a broad presentation of computer and molecular modelling approaches in supramolecular chemistry. Since it has evolved from a NATO meeting which brought together half computer scientists and half experimentalists, experimental results are also presented. Computations mostly involve molecular mechanics, molecular dynamics, Monte Carlo, free energy simulations and computer graphics. Applications extend from synthetic or biological receptor-substrate or host-guest complexes to molecular assemblies, such as layers, membranes, channels and mesomorphic phases. Gas phase clusters, crystals and liquids, adsorption in chromatography, and drug design are also presented. The book is aimed at the many scientists interested in the atomic level understanding and modelling of the structural and thermodynamical features involved in the processes of molecular recognition and supramolecular organization in chemistry, physics, and biology, involving noncovalent binding interactions.