"Density functional theory as a tool for the prediction of the properties in molecules with biological and pharmacological significance"

The performance of Gaussian Density Functional methods in the prediction of physico-chemical properties of a series of molecules with biological and pharmacological importance is briefly reviewed. The examples reported here cover a large range of systems going from nucleic bases, to neurotransmitters, to enzymes, to amino acids. Computed properties include structural parameters, vibrational frequencies, ionization potentials, proton affinities, isomerization processes, potential energy surfaces and solvent effects. The agreement with the available experimental and high level theoretical data suggests that the density functional based methods are powerful challenges for the studies of bio-macromolecules and drug design. They can, in a near future, be of significant computational aid for predicting the properties of compounds relevant to the biotechnological and pharmaceutical industries.