Computational Studies of the Properties and Reactions of Biomolecules

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The primary objective of our research is to use contemporary computational chemistry methods to study the properties and reactions of biologically important molecules. We choose problems for which computational studies complement experimental studies and for which there is a significant probability that our investigations will yield new insight into fundamental processes. Our research frequently leads to new interpretations of experimental results and subsequently to the proposal of new mechanisms for molecular processes. A secondary objective is to continue to develop new methods for electronic structure calculations and the interpretation of quantum chemical calculations.Contemporary methods are especially useful for the study of biological systems for which there is a paucity of information on the identity of key species and even less on the mechanisms by which they affect the physiology of living systems. Our research has potentially important implications for public health, including radiation damage and cancer therapies. It could also lead to the development of new models for the self-assembly of nanomaterials. The benefits to Canada are two-fold: the training of highly qualified personnel and the potential to improve the health and wealth of Canadians.Nature mediates almost all biological reactions by means of enzymes, which function as catalysts. Catalysts provide pathways that lower the activation barrier and thereby allow reactions to proceed more quickly. Computational methods provide detailed information about the energies and geometries of the transition states of reactions that cannot be determined 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.