Theoretical Studies of Biochemical and Environmental Relevance

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Theoretical research is facilitated by the availability of powerful computers and the development of new theoretical methods and algorithms, both of which have made computational chemistry a complementary tool to experimental chemical research. The proposed research in theoretical chemistry covers two areas and deals with the study of chemical systems for which insufficient experimental data are available due to cost, time, resources, and system complexities. The first research area aims to find solutions for the international health crisis related to opioid addiction. By developing a theoretical methodology to establish a high predictive power for the acid dissociation constants of opioids, we will explore the effect of simple chemical modifications in creating opioids with greater affinity for opioid receptors in inflamed tissue, that due to acidosis, is at a lower pH than that of healthy cells. The addictive potential of opioids is significantly reduced (or perhaps eliminated) when they only target inflamed tissue. Another branch of this area of study aims to determine if cannabinoids (relevant substances found in cannabis) interact more effectively than opioids with opioid receptors in the brain to understand their recently suggested use to treat opioid addition. The second research stream involves calculations that are highly relevant for the Canadian nuclear industry. CANadian Deuterium Uranium (CANDU) nuclear reactors use heavy water as a neutron moderator and primary coolant. We will develop models to understand the chemistry of weak acids and transition metal complexes under hydrothermal conditions (very high temperatures and pressures) present in the primary coolant circuits. Our proposed work will advance our understanding of how heavy water affects the thermodynamics of chemical systems, while providing valuable data that will contribute to the technological improvement of CANDU nuclear reactors.