Computational studies of the properties and reactions of biomolecules

The primary objective of our research is to use contemporary computational chemistry methods to study the properties and reactions of important molecules. We choose problems for which computational studies complement experimental studies and for which there is a significant probability that important insight into fundamental processes will be gained through our research. Our studies frequently lead to new interpretations of experimental results and subsequently to the proposal of new mechanisms for molecular processes. Contemporary methods are especially useful for the study of biological systems for which there is often little information on the identity of the key species and even less on the mechanisms by which they affect the physiology of living systems. Our research has important implications for many public health concerns, including the consequences of radiation damage to biological material, both through inadvertent exposure to radiation and through radiation therapy. Nature mediates almost all biological reactions by means of enzymes, which function as catalysts. Enzymes provide pathways that lower the activation energy and thereby allow a reaction to occur more quickly. Computational methods provide detailed information about the energies and geometries of the transition states of reactions that cannot be obtained by even the most sophisticated experimental techniques. We are using state-of-the-art computational methods to explain biological phenomena at the molecular level and to investigate several classes of enzymatic reactions as part of a plan to develop theoretical models for biological catalysis.