Experimental implementation of the hierarchical protocol should be a powerful approach to the discovery of new therapeutics. Infectious agents will continue to evolve unless we can force them down the road to extinction. Structure and Function of Small Biological Molecules. It is now understood that peptides play a vital role in many of the regulatory processes within the body. They control much of the signal transduction between cells, regulating cell growth and differentiation.
Peptides regulate some aspects of protein expression.
Peptides also regulate various aspects of the nervous system. In fact, some of the most potent nerve toxins known are short peptides produced by the marine conus snails. It is now felt that when a deleterious protein-protein interaction is known to be the cause of a disease, blockage of this recognition event by a small molecule would likely be an effective drug therapy. We are developing biased Monte Carlo methods to study peptide drugs and toxins. The approach leads to an efficient, Boltzmann-weighted sampling of the torsional degrees of freedom in these biological molecules, a feat not possible with present Monte Carlo and molecular dynamics methods.