Applications of Quantum Chemistry to Pharmacology

Abstract

Quantum mechanical calculations may focus attention either on the energy of a molecule or the electronic wave function resulting from the computation. Energies have been used to determine tautomer ratios and equilibrium conformations, but are of most use when answering questions as to the possible shapes which a molecule may adopt if distorted on binding. The wave function leads to molecular descriptions in electronic terms. Only with the introduction of computer graphics, particularly involving colour, have the full potentials begun to be realised.