computational chemistry :blog post

Computational chemistry allows pharmaceutical chemists to predict the structures of compounds that might have activity as drugs. It uses computers to model the shapes of molecules and the ways in which molecules bond together. This enables chemists to predict what sort of molecule might fit the active site of an enzyme, or bond to a receptor molecule on the surface of a cell, for example. Molecules that are predicted to be effective can then be made in the laboratory for actual testing. The modelling process cuts down the number of molecules that have to be made in the laboratory. Computational chemistry has become extremely important in the last decade, being widely used in academic and industrial research. Yet there have been few books designed to teach the subject to nonspecialists. Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics is an invaluable tool for teaching and researchers alike. The book provides an overview of...