MCMP Graduate Program - Computational and Biophysical Medicinal Chemistry

De novo drug design depends more and more frequently on knowledge of the structural details of macromolecular receptors. The interface between the area of structural biology concerned with the elucidation of complex biomolecules by x-ray crystallography or NMR and medicinal chemistry provides a fruitful arena for the discovery of new biologically active molecules and drug design. Both within the Department and through collaborations with researchers in other departments at Purdue University, there are active projects linking the drug design problem with bio-macromolecular structural studies. Knowledge at this atomic level is necessary for rational drug design and for manipulation of enzymic activity, as these processes depend on binding strength and specificity. An effective approach for gaining this knowledge is the combined use of NMR spectroscopy and computational techniques, such as molecular mechanics and dynamics for determining three-dimensional structure and energetics.

Computational methods and molecular graphics are playing an increasingly important role in the field of medicinal chemistry. These techniques are used to study drug molecules and their interactions with target sites in living organisms, and they have become essential to developing new drugs and understanding physiological effects. Medicinal and biological chemists are now using sophisticated computational and molecular graphics equipment to probe the structures and modes of action of biomolecules, including receptors, enzymes and nucleic acids, and phenomena such as biological signal transduction.