Paul AyersTheoretical Chemistry & Chemical Biology
Faculty of Science
Department of Chemistry & Chemical Biology
MCMASTER EXPERTS PROFILE
Development of theoretical and computational methods for predicting reactions in complex chemical systems.
At its heart, chemistry is the study of how substances are transformed through chemical reactions. The traditional role of chemical theory has been to develop conceptual, mathematical and computational tools for describing how chemical reactions occur. Despite the many advances in chemistry over the years, the computational methods developed to predict the products and key intermediates of a chemical reaction are limited to small molecules, rapid reactions or systems in which no new chemical bonds are formed. Novel approaches are needed to address complex chemical systems such as biochemical reactions, catalysis, molecular electronics and nanomaterials.
In his early work as a graduate and postdoctoral researcher, Dr. Paul Ayers has made significant achievements in the field of density functional theory and electron structure theory. Using this basis in understanding the electronic structure of huge molecules, he will work toward developing a novel approach for predicting reaction pathways and products. In this regard, Dr. Ayers’ work is broadly viewed as groundbreaking.
There is currently no way to use computations to predict the reaction mechanisms or the products of reactions. These types of computational tools are required to enable the design of advanced pharmaceutical agents that bind to proteins and either inhibit the action of a specific enzyme or block the site where protein-protein interactions occur. It is essential to understand how proteins work at the atomic level in order to design drugs that meet specific needs and do it well. By the same token, understanding how things work at the atomic level can enable scientists to design new industrial catalysts that are also both highly targeted and highly effective.
Dr. Ayers’ research holds the potential for developing a practical, reliable and broadly applicable method for predicting the products and detailed reaction mechanisms of chemical reactions that will generate substantive advances in molecular biology and material design.