Ab initio computations are used to determine molecular structure, and stability for stable species, reaction intermediates and transition structures. A variety of molecular systems have been considered during the past several years but emphasis has been given to peptide conformations. Carbohydrates are now under consideration which will lead to the area of glycopeptides so important in many areas such as biochemistry, immunology and virology.

The conformational characteristics of selected drug molecules and other bioactive systems were explored in details. Inter- and intramolecular hydrogen bondings were also studied by ab initio and DFT methods. Molecular complexations of drug candidates with receptors or enzymes are now being investigated using various molecular modeling methods.

Every disease starts at the molecular level. Thus, ultimately ever cure has to be achieved at the molecular level. This recognition leads us inevitably to the direction of Molecular Medicine.

A great deal of progress is expected to occur after the completion of the Human Genome Project. However, even if all the possible information is extracted from the genes, it does not give us the 3D structure of proteins. Thus, we still have no information as to the folding to a functional form, of enzymes and receptors, among many other biologically important molecular arrays. Beyond such basic information, one would also need to know how drug molecules are complexed with these enzymes and receptors.

Finally, some additional mechanistic information related to pre- or post-complexation metabolic reactions, may also be needed. Even though some experimental techniques (X-Ray, NMR, etc.) are available, in the future more and more computations will be used to generate increasingly more accurate results, for a decreasing expense. This will eventually open up a new avenue: Computational Molecular Medicine.